123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.586462952855
  N      -3.155011      4.107296      5.010827
  Mo     -3.764868      2.940609      3.435257
  N      -4.294588      1.183645      4.508573
  C      -3.153562      0.440282      4.985436
  C      -2.020055      1.387752      5.367223
  N      -1.653297      2.274899      4.259147
  C      -0.915860      3.441333      4.762027
  C      -1.865910      4.315371      5.597505
  C      -0.868688      1.561568      3.245165
  C      -1.493412      1.849942      1.872294
  N      -2.919719      1.662027      1.937574
  H      -1.560804      5.370601      5.531410
  H      -1.845439      4.030735      6.661911
  H      -0.579953      4.015108      3.894456
  H      -0.043275      3.128846      5.351761
  H      -1.024943      1.229203      1.096059
  H      -1.315334      2.899873      1.617958
  H      -0.915490      0.488217      3.442567
  H       0.183520      1.863663      3.266917
  H      -3.404376     -0.131943      5.894285
  H      -2.815901     -0.294183      4.235056
  H      -2.386988      1.993099      6.198679
  H      -1.149440      0.809957      5.710852
  C     -13.053282      4.026501      9.648652
  C     -11.563294      4.150585      9.453089
  O     -10.968445      5.207194      9.459752
  N     -10.955006      2.935529      9.259942
  C      -9.606998      2.664583      9.034605
  C      -9.247495      1.383619      8.608311
  C      -7.925919      1.068809      8.361024
  C      -6.958354      2.035522      8.560608
  F      -5.664646      1.732348      8.277857
  C      -7.278559      3.317136      8.999068
  C      -6.204845      4.324436      9.238619
  O      -5.224537      4.082021      9.906701
  C      -6.378263      5.622317      8.473142
  C      -5.984286      5.202675      7.082363
  C      -6.954010      4.847721      6.134763
  C      -6.552188      4.307131      4.928863
  N      -5.277436      4.109131      4.622531
  C      -4.325697      4.460396      5.525123
  C      -4.648722      5.030607      6.765850
  C      -8.614702      3.621613      9.229597
  C       3.423023     -2.417731      6.868962
  C       2.248444     -2.555663      5.933003
  O       1.407212     -1.692297      5.779064
  N       2.245076     -3.754932      5.270749
  C       1.338342     -4.225858      4.323427
  C       1.670636     -5.365812      3.584683
  C       0.804294     -5.856338      2.626505
  C      -0.387520     -5.199746      2.382917
  F      -1.219069     -5.707120      1.443317
  C      -0.758082     -4.069424      3.110002
  C      -2.013505     -3.314491      2.907982
  O      -2.555334     -2.739142      3.837559
  C      -2.547493     -3.221013      1.488201
  C      -3.336187     -1.948458      1.360487
  C      -4.722677     -1.948862      1.185864
  C      -5.365894     -0.729361      1.204504
  N      -4.766064      0.427966      1.423659
  C      -3.429506      0.456613      1.638143
  C      -2.685973     -0.746158      1.530602
  C       0.115406     -3.608237      4.095336
  C      -8.671823     -6.628536     12.645223
  C      -8.376887     -7.019171     11.218557
  O      -8.316151     -8.165730     10.832890
  N      -8.186896     -5.927307     10.406694
  C      -7.901587     -5.886847      9.045934
  C      -7.791289     -7.034685      8.256543
  C      -7.508237     -6.916044      6.909594
  C      -7.333811     -5.670108      6.337097
  F      -7.060192     -5.635983      5.009696
  C      -7.436980     -4.497377      7.089792
  C      -7.275753     -3.114094      6.584072
  O      -7.398157     -2.162503      7.336988
  C      -6.959575     -2.925250      5.114109
  C      -6.817498     -1.468467      4.780770
  C      -7.953357     -0.687506      4.525932
  C      -7.748393      0.634333      4.206223
  N      -6.566368      1.228441      4.174514
  C      -5.448927      0.520243      4.476970
  C      -5.582150     -0.873411      4.755331
  C      -7.723833     -4.643172      8.450149
  H     -13.511533      3.575457      8.771063
  H     -13.266278      3.403792     10.514695
  H     -13.476019      5.014570      9.804578
  H     -11.563375      2.126742      9.209868
  H     -10.004074      0.627490      8.462483
  H      -7.639501      0.087468      8.016161
  H      -5.698233      6.375079      8.869965
  H      -7.407913      5.969932      8.500244
  H      -8.001691      4.982521      6.348482
  H      -7.286842      4.019931      4.187572
  H      -3.876420      5.270322      7.480389
  H      -8.889091      4.601182      9.583735
  H       4.355099     -2.463886      6.309816
  H       3.362056     -1.462325      7.381749
  H       3.413872     -3.220376      7.603022
  H       3.037523     -4.364873      5.438848
  H       2.607260     -5.871605      3.761940
  H       1.043898     -6.740585      2.058177
  H      -1.715947     -3.244666      0.781321
  H      -3.180951     -4.091130      1.298586
  H      -5.272768     -2.867006      1.056738
  H      -6.438590     -0.663947      1.051236
  H      -1.614430     -0.750323      1.668065
  H      -0.174683     -2.743071      4.668270
  H      -8.815444     -7.526710     13.238683
  H      -7.843966     -6.054864     13.056754
  H      -9.573866     -6.021773     12.688408
  H      -8.249890     -5.017804     10.849313
  H      -7.926069     -8.006439      8.701170
  H      -7.419810     -7.791677      6.286488
  H      -7.761025     -3.377731      4.524533
  H      -6.031723     -3.456753      4.887341
  H      -8.944167     -1.112225      4.556633
  H      -8.586214      1.279175      3.954991
  H      -4.707189     -1.488702      4.903396
  H      -7.802291     -3.735307      9.031644
  N      -3.728576      4.582609      2.079005
  N      -3.707287      5.545864      1.283380
  H      -4.570915      5.950368      0.921315
  H      -2.825677      5.954890      0.973489
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.615660817534
  N      -3.114519      4.148435      4.989793
  Mo     -3.750339      2.972742      3.424291
  N      -4.279620      1.235019      4.518514
  C      -3.138515      0.468799      4.991512
  C      -1.997815      1.401912      5.359126
  N      -1.636013      2.286736      4.230840
  C      -0.883149      3.461726      4.716581
  C      -1.814870      4.345078      5.558164
  C      -0.865363      1.557923      3.198210
  C      -1.500668      1.854224      1.834650
  N      -2.931982      1.681571      1.924410
  H      -1.496903      5.399521      5.484051
  H      -1.782293      4.063999      6.626445
  H      -0.551127      4.026358      3.835923
  H      -0.001596      3.143020      5.295450
  H      -1.047582      1.224734      1.051012
  H      -1.307364      2.907671      1.573262
  H      -0.920938      0.480800      3.403053
  H       0.194519      1.851365      3.213585
  H      -3.387763     -0.097709      5.906055
  H      -2.815721     -0.277475      4.240632
  H      -2.346356      2.021683      6.193207
  H      -1.122851      0.819774      5.695846
  C     -13.072530      3.861094      9.467517
  C     -11.574684      4.052034      9.327058
  O     -11.030513      5.148910      9.350969
  N     -10.897670      2.860532      9.167468
  C      -9.522397      2.636996      8.992552
  C      -9.109765      1.357111      8.590562
  C      -7.765659      1.072020      8.391755
  C      -6.828892      2.068781      8.615990
  F      -5.520891      1.794660      8.379699
  C      -7.199101      3.351851      9.026075
  C      -6.156537      4.400390      9.273434
  O      -5.179061      4.191262      9.971080
  C      -6.338065      5.688098      8.473139
  C      -5.939884      5.264907      7.076223
  C      -6.923673      4.893503      6.135140
  C      -6.534678      4.333293      4.928213
  N      -5.252356      4.142705      4.615004
  C      -4.287374      4.512607      5.512201
  C      -4.597895      5.095629      6.754079
  C      -8.556981      3.627921      9.207948
  C       3.419987     -2.400495      6.921308
  C       2.233774     -2.538363      5.986897
  O       1.385816     -1.665987      5.844268
  N       2.221097     -3.743095      5.314918
  C       1.304345     -4.219584      4.365514
  C       1.648903     -5.362774      3.625572
  C       0.784832     -5.869197      2.664180
  C      -0.419255     -5.224680      2.419489
  F      -1.244897     -5.748219      1.478145
  C      -0.805033     -4.094332      3.146938
  C      -2.077632     -3.343578      2.949564
  O      -2.608580     -2.780719      3.897053
  C      -2.635884     -3.229263      1.529510
  C      -3.417781     -1.946961      1.395264
  C      -4.809364     -1.932719      1.237819
  C      -5.444186     -0.695293      1.258241
  N      -4.823134      0.464707      1.456835
  C      -3.474602      0.472001      1.642839
  C      -2.746923     -0.743064      1.542548
  C       0.066976     -3.614627      4.133979
  C      -8.610573     -6.745307     12.661855
  C      -8.351716     -7.118512     11.215017
  O      -8.311750     -8.273513     10.813391
  N      -8.168359     -6.014676     10.405310
  C      -7.911332     -5.953008      9.029188
  C      -7.825424     -7.088541      8.205186
  C      -7.568858     -6.935359      6.849433
  C      -7.397601     -5.670962      6.303490
  F      -7.151095     -5.607465      4.969806
  C      -7.477074     -4.511373      7.089242
  C      -7.315689     -3.099654      6.619904
  O      -7.420612     -2.180055      7.421524
  C      -7.021706     -2.844701      5.146157
  C      -6.868522     -1.380489      4.827450
  C      -7.996882     -0.576626      4.591522
  C      -7.771777      0.753818      4.264688
  N      -6.572184      1.329263      4.211452
  C      -5.466672      0.590335      4.502926
  C      -5.614830     -0.803036      4.782785
  C      -7.736854     -4.692882      8.455773
  H     -13.483297      3.380113      8.570846
  H     -13.297143      3.229133     10.335732
  H     -13.546663      4.836582      9.600123
  H     -11.472264      2.024907      9.103392
  H      -9.848609      0.573523      8.422476
  H      -7.439686      0.088253      8.060019
  H      -5.670650      6.459517      8.872427
  H      -7.379487      6.025923      8.486545
  H      -7.979191      5.024443      6.360253
  H      -7.275711      4.023289      4.192613
  H      -3.813231      5.341727      7.467094
  H      -8.870485      4.613412      9.534731
  H       4.359155     -2.444415      6.355378
  H       3.358810     -1.440365      7.439105
  H       3.420538     -3.210541      7.661179
  H       3.017598     -4.352876      5.478262
  H       2.601234     -5.861375      3.804713
  H       1.037574     -6.760307      2.093377
  H      -1.808275     -3.262381      0.808622
  H      -3.276711     -4.103060      1.343891
  H      -5.376337     -2.854694      1.123451
  H      -6.525791     -0.622618      1.116227
  H      -1.664936     -0.757166      1.670565
  H      -0.235883     -2.742415      4.704861
  H      -8.749000     -7.657446     13.247326
  H      -7.762943     -6.180019     13.069183
  H      -9.512333     -6.125264     12.741122
  H      -8.213419     -5.109170     10.864945
  H      -7.958157     -8.076912      8.631384
  H      -7.498714     -7.803006      6.196499
  H      -7.838005     -3.282690      4.554608
  H      -6.100657     -3.384817      4.885104
  H      -9.004985     -0.987321      4.638576
  H      -8.611519      1.415157      4.025632
  H      -4.738726     -1.437662      4.912838
  H      -7.796561     -3.791076      9.065772
  N      -3.733044      4.527839      2.103781
  N      -3.722831      5.492875      1.274677
  H      -4.594056      5.891460      0.906839
  H      -2.842675      5.908372      0.947127
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.635522103519
  N      -3.088144      4.182350      4.985000
  Mo     -3.741740      3.001963      3.421835
  N      -4.274726      1.279722      4.532533
  C      -3.139271      0.492544      5.006431
  C      -1.991345      1.411748      5.364024
  N      -1.629812      2.293931      4.220900
  C      -0.863646      3.472382      4.696325
  C      -1.780940      4.364373      5.540355
  C      -0.869918      1.551394      3.176933
  C      -1.507757      1.854403      1.817812
  N      -2.941723      1.699769      1.920442
  H      -1.449581      5.416318      5.461926
  H      -1.741398      4.084936      6.610615
  H      -0.531086      4.027509      3.807372
  H       0.021599      3.145237      5.267670
  H      -1.065907      1.216933      1.031415
  H      -1.299418      2.907137      1.550351
  H      -0.936484      0.474375      3.390929
  H       0.195304      1.834986      3.192919
  H      -3.392443     -0.069053      5.923649
  H      -2.830905     -0.263081      4.256639
  H      -2.323092      2.045756      6.196679
  H      -1.114810      0.826578      5.696542
  C     -13.073107      3.780250      9.287508
  C     -11.570441      3.995056      9.196299
  O     -11.046208      5.110236      9.234804
  N     -10.861398      2.817530      9.065673
  C      -9.471822      2.623436      8.936173
  C      -9.022373      1.345626      8.555484
  C      -7.663963      1.081137      8.400637
  C      -6.751635      2.098832      8.647874
  F      -5.434405      1.845098      8.454257
  C      -7.159073      3.381634      9.034167
  C      -6.141779      4.457114      9.292930
  O      -5.173546      4.272072     10.018165
  C      -6.321720      5.736867      8.469946
  C      -5.911881      5.314763      7.072404
  C      -6.902006      4.935542      6.133431
  C      -6.520309      4.363480      4.926190
  N      -5.232721      4.176496      4.612816
  C      -4.262722      4.556254      5.510106
  C      -4.565284      5.147273      6.752552
  C      -8.530772      3.637537      9.172096
  C       3.400790     -2.410752      6.944156
  C       2.209041     -2.551245      6.011308
  O       1.356879     -1.673907      5.871784
  N       2.187192     -3.758434      5.335876
  C       1.259984     -4.230040      4.387774
  C       1.602273     -5.376940      3.645356
  C       0.734063     -5.885414      2.683180
  C      -0.472453     -5.236671      2.442946
  F      -1.302810     -5.758705      1.501105
  C      -0.856175     -4.105507      3.172086
  C      -2.135393     -3.348290      2.978597
  O      -2.653481     -2.789506      3.937566
  C      -2.710890     -3.223468      1.562380
  C      -3.484359     -1.935522      1.423886
  C      -4.877413     -1.906004      1.278480
  C      -5.501887     -0.653630      1.297767
  N      -4.865140      0.505876      1.482703
  C      -3.510396      0.489566      1.652019
  C      -2.796093     -0.732869      1.556648
  C       0.019543     -3.621374      4.158856
  C      -8.539600     -6.871532     12.660725
  C      -8.294620     -7.205192     11.198164
  O      -8.253911     -8.358392     10.767143
  N      -8.124659     -6.083770     10.407157
  C      -7.882092     -5.995232      9.024725
  C      -7.799177     -7.117593      8.175076
  C      -7.556741     -6.931999      6.816380
  C      -7.397636     -5.651041      6.296986
  F      -7.164701     -5.552936      4.961587
  C      -7.474903     -4.507051      7.108531
  C      -7.323970     -3.075942      6.664970
  O      -7.427666     -2.179000      7.496302
  C      -7.044523     -2.782812      5.193721
  C      -6.894946     -1.317468      4.875122
  C      -8.019878     -0.506242      4.646051
  C      -7.787623      0.829670      4.307622
  N      -6.580772      1.399519      4.238592
  C      -5.484618      0.644912      4.527857
  C      -5.631844     -0.744637      4.816357
  C      -7.719784     -4.720165      8.475335
  H     -13.450933      3.286511      8.378005
  H     -13.322518      3.145776     10.152646
  H     -13.565971      4.752234      9.399438
  H     -11.417351      1.969348      8.988389
  H      -9.745800      0.545858      8.367664
  H      -7.310618      0.097848      8.082277
  H      -5.668298      6.518363      8.879963
  H      -7.370191      6.066189      8.464731
  H      -7.960892      5.065134      6.363392
  H      -7.259561      4.040090      4.191578
  H      -3.775453      5.394898      7.465252
  H      -8.874600      4.624586      9.476385
  H       4.344392     -2.455186      6.377019
  H       3.337585     -1.446727      7.460353
  H       3.408421     -3.221388      7.689774
  H       2.983294     -4.370836      5.496047
  H       2.559198     -5.877442      3.823120
  H       0.986065     -6.780207      2.109876
  H      -1.887447     -3.266957      0.832235
  H      -3.356898     -4.099461      1.384041
  H      -5.458171     -2.825951      1.175054
  H      -6.586964     -0.574874      1.163647
  H      -1.709423     -0.755667      1.677875
  H      -0.281994     -2.743960      4.729829
  H      -8.666534     -7.803547     13.222250
  H      -7.689181     -6.309905     13.078813
  H      -9.446177     -6.255756     12.771837
  H      -8.169015     -5.187660     10.887130
  H      -7.923025     -8.118152      8.584813
  H      -7.488417     -7.787627      6.140871
  H      -7.866016     -3.223179      4.604347
  H      -6.124756     -3.324001      4.916074
  H      -9.035258     -0.910209      4.704715
  H      -8.631418      1.493010      4.073288
  H      -4.753026     -1.383448      4.940119
  H      -7.777591     -3.828036      9.106805
  N      -3.739820      4.439639      2.169841
  N      -3.741811      5.403433      1.307745
  H      -4.615838      5.792204      0.940685
  H      -2.868740      5.818499      0.965380
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.644116204803
  N      -3.076140      4.216631      4.993040
  Mo     -3.741849      3.032502      3.428749
  N      -4.275935      1.316040      4.557625
  C      -3.145116      0.513412      5.027591
  C      -1.988482      1.421748      5.376444
  N      -1.629787      2.301544      4.224445
  C      -0.856022      3.482788      4.690401
  C      -1.762394      4.382765      5.537342
  C      -0.879622      1.550144      3.173443
  C      -1.518200      1.858186      1.816218
  N      -2.953367      1.719259      1.923835
  H      -1.418292      5.431250      5.457708
  H      -1.717125      4.103658      6.608159
  H      -0.523876      4.028330      3.794848
  H       0.032284      3.150448      5.254712
  H      -1.084265      1.214616      1.029487
  H      -1.296024      2.907782      1.544032
  H      -0.955592      0.475077      3.394962
  H       0.188640      1.825319      3.193864
  H      -3.399685     -0.046254      5.945639
  H      -2.850524     -0.247251      4.277155
  H      -2.303424      2.066275      6.207928
  H      -1.109443      0.835558      5.701595
  C     -13.035625      3.655192      9.061076
  C     -11.534558      3.897983      9.032101
  O     -11.036950      5.027066      9.094585
  N     -10.793084      2.739888      8.930985
  C      -9.393510      2.582232      8.856875
  C      -8.899532      1.314315      8.496716
  C      -7.529778      1.080163      8.396721
  C      -6.652127      2.120793      8.678115
  F      -5.323949      1.897580      8.537978
  C      -7.105808      3.395865      9.040742
  C      -6.125565      4.501333      9.317540
  O      -5.171239      4.346373     10.068736
  C      -6.311575      5.772291      8.479656
  C      -5.893478      5.355858      7.082506
  C      -6.886845      4.967947      6.150195
  C      -6.511141      4.385696      4.945165
  N      -5.222619      4.207031      4.628312
  C      -4.249954      4.597912      5.519521
  C      -4.545764      5.194421      6.762370
  C      -8.488394      3.621265      9.123780
  C       3.370517     -2.436964      6.949940
  C       2.176074     -2.574327      6.020322
  O       1.321188     -1.695998      5.891259
  N       2.148562     -3.776158      5.335588
  C       1.214128     -4.236705      4.387854
  C       1.554446     -5.378776      3.635395
  C       0.683542     -5.881922      2.671809
  C      -0.524467     -5.230054      2.443356
  F      -1.359835     -5.743194      1.499372
  C      -0.906205     -4.106137      3.182655
  C      -2.191181     -3.347323      3.000078
  O      -2.700969     -2.800060      3.970006
  C      -2.777455     -3.208251      1.590092
  C      -3.541195     -1.915419      1.453694
  C      -4.933902     -1.871117      1.321391
  C      -5.546733     -0.609467      1.343598
  N      -4.898041      0.546268      1.515522
  C      -3.540181      0.511105      1.666744
  C      -2.838378     -0.716799      1.574866
  C      -0.027317     -3.624951      4.169130
  C      -8.490144     -6.932629     12.664399
  C      -8.258790     -7.239484     11.194030
  O      -8.222109     -8.388879     10.745378
  N      -8.096429     -6.109565     10.416397
  C      -7.865930     -6.004966      9.031429
  C      -7.788790     -7.118019      8.167534
  C      -7.557687     -6.913022      6.808514
  C      -7.405093     -5.623727      6.306230
  F      -7.183060     -5.504709      4.970250
  C      -7.477480     -4.490343      7.132922
  C      -7.331839     -3.048236      6.707600
  O      -7.432261     -2.167782      7.557706
  C      -7.063261     -2.730161      5.241778
  C      -6.914690     -1.265140      4.929946
  C      -8.034415     -0.447877      4.707714
  C      -7.796835      0.888816      4.363917
  N      -6.587015      1.452642      4.282543
  C      -5.498779      0.687522      4.567422
  C      -5.645795     -0.698172      4.860551
  C      -7.710365     -4.722075      8.498485
  H     -13.369555      3.154974      8.136847
  H     -13.312621      3.013918      9.913992
  H     -13.548519      4.619355      9.153256
  H     -11.325260      1.878531      8.832857
  H      -9.597617      0.498413      8.279901
  H      -7.143920      0.104107      8.090788
  H      -5.675665      6.564009      8.898564
  H      -7.365410      6.087559      8.462214
  H      -7.945745      5.092188      6.386440
  H      -7.247003      4.045883      4.214836
  H      -3.753236      5.443280      7.472220
  H      -8.869314      4.602529      9.403377
  H       4.314988     -2.476268      6.381956
  H       3.304186     -1.475158      7.470833
  H       3.385758     -3.251784      7.692293
  H       2.944746     -4.390478      5.488060
  H       2.513629     -5.879207      3.806097
  H       0.934425     -6.772681      2.090655
  H      -1.958380     -3.259809      0.854218
  H      -3.426689     -4.083554      1.413821
  H      -5.526430     -2.785456      1.227288
  H      -6.633150     -0.525374      1.219958
  H      -1.750745     -0.747956      1.689181
  H      -0.325923     -2.749970      4.745936
  H      -8.610760     -7.876540     13.207979
  H      -7.637229     -6.376812     13.087725
  H      -9.395887     -6.318552     12.798770
  H      -8.137180     -5.220108     10.908971
  H      -7.907954     -8.123477      8.567646
  H      -7.493408     -7.759650      6.120295
  H      -7.887401     -3.171387      4.654489
  H      -6.148088     -3.273866      4.950388
  H      -9.053132     -0.843826      4.774093
  H      -8.642375      1.552634      4.135803
  H      -4.768584     -1.340412      4.975798
  H      -7.764119     -3.837643      9.142419
  N      -3.765013      4.352777      2.245786
  N      -3.791098      5.307329      1.350010
  H      -4.672203      5.672034      0.988500
  H      -2.929766      5.723620      0.994410
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.647866765109
  N      -3.088136      4.253721      5.027317
  Mo     -3.764101      3.067819      3.465869
  N      -4.291419      1.347850      4.610185
  C      -3.161641      0.537143      5.062928
  C      -1.997517      1.438832      5.407801
  N      -1.646963      2.318962      4.256487
  C      -0.871874      3.501969      4.712992
  C      -1.770626      4.405484      5.566495
  C      -0.905898      1.566127      3.202089
  C      -1.548844      1.874853      1.847097
  N      -2.984528      1.746666      1.957501
  H      -1.416246      5.450566      5.492207
  H      -1.723236      4.122082      6.635724
  H      -0.545619      4.042366      3.812883
  H       0.021739      3.171790      5.269551
  H      -1.121961      1.226730      1.060806
  H      -1.317421      2.920168      1.570325
  H      -0.986934      0.492800      3.425536
  H       0.163275      1.835486      3.223310
  H      -3.410449     -0.029312      5.978096
  H      -2.877832     -0.219104      4.304627
  H      -2.299433      2.082915      6.243675
  H      -1.116190      0.849869      5.719894
  C     -12.885769      3.327913      8.641210
  C     -11.402007      3.641326      8.731049
  O     -10.967821      4.788385      8.857197
  N     -10.599277      2.524391      8.662506
  C      -9.193337      2.439309      8.687124
  C      -8.610043      1.206383      8.343813
  C      -7.228161      1.043336      8.342157
  C      -6.429065      2.122918      8.703548
  F      -5.084033      1.970829      8.660381
  C      -6.973822      3.368646      9.043932
  C      -6.075633      4.529239      9.369578
  O      -5.142798      4.424015     10.152592
  C      -6.302168      5.794829      8.533756
  C      -5.891246      5.388477      7.133822
  C      -6.889965      4.985413      6.217763
  C      -6.521888      4.392016      5.018166
  N      -5.237257      4.229323      4.687856
  C      -4.257763      4.639858      5.558404
  C      -4.545883      5.239358      6.801479
  C      -8.367436      3.519811      9.028304
  C       3.307652     -2.494451      6.948055
  C       2.111220     -2.615464      6.021367
  O       1.249091     -1.743422      5.922879
  N       2.089656     -3.796737      5.305226
  C       1.155434     -4.236919      4.349891
  C       1.501758     -5.353456      3.564772
  C       0.631496     -5.837122      2.592787
  C      -0.583008     -5.191093      2.390463
  F      -1.418279     -5.683013      1.435822
  C      -0.971592     -4.093923      3.163564
  C      -2.266241     -3.347416      3.008850
  O      -2.781523     -2.836084      3.994797
  C      -2.858368     -3.180052      1.606756
  C      -3.610328     -1.879575      1.494420
  C      -5.003876     -1.821226      1.386936
  C      -5.603688     -0.556451      1.428258
  N      -4.942135      0.591234      1.588654
  C      -3.582520      0.544735      1.709764
  C      -2.894316     -0.689598      1.609894
  C      -0.090864     -3.629844      4.155160
  C      -8.480793     -6.891705     12.718109
  C      -8.274156     -7.190834     11.244145
  O      -8.257797     -8.335277     10.788798
  N      -8.109509     -6.059266     10.472441
  C      -7.895926     -5.949722      9.086772
  C      -7.839767     -7.058540      8.218476
  C      -7.623207     -6.850135      6.858906
  C      -7.464882     -5.561279      6.360741
  F      -7.257448     -5.437742      5.023071
  C      -7.517135     -4.431771      7.192240
  C      -7.362233     -2.991284      6.770724
  O      -7.446345     -2.109538      7.622186
  C      -7.103444     -2.671820      5.306051
  C      -6.943002     -1.206992      5.014865
  C      -8.055964     -0.379943      4.802626
  C      -7.810155      0.951794      4.459358
  N      -6.597740      1.502187      4.366364
  C      -5.513908      0.728490      4.641780
  C      -5.670393     -0.654577      4.935325
  C      -7.735199     -4.666526      8.558665
  H     -13.125282      2.836535      7.685099
  H     -13.194038      2.653357      9.455080
  H     -13.449343      4.263757      8.715336
  H     -11.078199      1.640338      8.510608
  H      -9.246118      0.363161      8.059383
  H      -6.774264      0.094359      8.043878
  H      -5.687402      6.603811      8.948721
  H      -7.363116      6.081998      8.527478
  H      -7.945787      5.097127      6.466933
  H      -7.259637      4.028352      4.303058
  H      -3.749752      5.491843      7.503641
  H      -8.819184      4.477358      9.278240
  H       4.248794     -2.510066      6.376103
  H       3.235315     -1.549068      7.495475
  H       3.333758     -3.328789      7.665993
  H       2.890583     -4.408988      5.437623
  H       2.465668     -5.847644      3.715414
  H       0.887182     -6.707475      1.986276
  H      -2.045052     -3.230483      0.865785
  H      -3.513703     -4.047391      1.419169
  H      -5.606377     -2.727773      1.299353
  H      -6.690930     -0.463190      1.327483
  H      -1.807213     -0.731685      1.710416
  H      -0.391448     -2.772764      4.754722
  H      -8.604832     -7.837286     13.255933
  H      -7.616812     -6.349300     13.132833
  H      -9.375664     -6.268164     12.869635
  H      -8.134282     -5.172675     10.970292
  H      -7.963247     -8.063146      8.616178
  H      -7.574934     -7.693246      6.167432
  H      -7.933792     -3.102740      4.721130
  H      -6.200261     -3.225762      4.999796
  H      -9.076081     -0.765249      4.876005
  H      -8.651202      1.622329      4.240199
  H      -4.800341     -1.306090      5.037007
  H      -7.772649     -3.785700      9.206212
  N      -3.817119      4.377733      2.262090
  N      -3.867722      5.313297      1.346519
  H      -4.757905      5.638244      0.975441
  H      -3.016505      5.746023      0.993029
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.651019096007
  N      -3.102391      4.294690      5.062077
  Mo     -3.774011      3.114713      3.490231
  N      -4.312917      1.378721      4.641726
  C      -3.191390      0.561139      5.093389
  C      -2.021438      1.453023      5.450198
  N      -1.663494      2.332331      4.304586
  C      -0.890869      3.515745      4.759873
  C      -1.786711      4.423843      5.610373
  C      -0.921267      1.578911      3.253939
  C      -1.545570      1.897458      1.892726
  N      -2.983010      1.787080      1.980685
  H      -1.414486      5.463298      5.549856
  H      -1.750545      4.132402      6.677495
  H      -0.559112      4.050130      3.858928
  H       0.001763      3.186614      5.318586
  H      -1.116259      1.245861      1.111039
  H      -1.293970      2.937630      1.618904
  H      -1.016032      0.507088      3.473285
  H       0.149604      1.836535      3.294721
  H      -3.449943     -0.012308      6.001474
  H      -2.907231     -0.190698      4.331046
  H      -2.317821      2.096831      6.287447
  H      -1.142281      0.859976      5.758911
  C     -12.742243      3.059054      8.320948
  C     -11.282024      3.427005      8.506800
  O     -10.904677      4.586039      8.673041
  N     -10.433535      2.345084      8.473530
  C      -9.030422      2.315916      8.577641
  C      -8.381561      1.111490      8.260156
  C      -6.999913      1.002497      8.337757
  C      -6.264848      2.107731      8.749827
  F      -4.913274      2.005452      8.783094
  C      -6.875334      3.329679      9.059557
  C      -6.044526      4.530392      9.408669
  O      -5.137833      4.476167     10.223980
  C      -6.314882      5.789994      8.576346
  C      -5.908628      5.413307      7.167925
  C      -6.903817      5.013946      6.250512
  C      -6.531579      4.420662      5.052794
  N      -5.247364      4.265321      4.725264
  C      -4.271764      4.683142      5.589182
  C      -4.564393      5.278451      6.833125
  C      -8.269635      3.424993      8.966388
  C       3.223408     -2.578546      6.957554
  C       2.030630     -2.676688      6.026378
  O       1.171933     -1.802962      5.945869
  N       2.010304     -3.838945      5.283672
  C       1.080691     -4.252762      4.314763
  C       1.430324     -5.347329      3.503146
  C       0.564910     -5.806662      2.517582
  C      -0.648608     -5.157098      2.329510
  F      -1.481307     -5.625015      1.361207
  C      -1.040816     -4.081696      3.129096
  C      -2.338339     -3.339612      2.988921
  O      -2.864534     -2.859528      3.983611
  C      -2.918035     -3.136383      1.589597
  C      -3.650352     -1.824938      1.497516
  C      -5.042921     -1.746805      1.399271
  C      -5.625341     -0.477810      1.457780
  N      -4.950054      0.658192      1.622119
  C      -3.591208      0.595475      1.730989
  C      -2.918923     -0.647051      1.622102
  C      -0.163597     -3.641226      4.132818
  C      -8.463316     -6.808895     12.778785
  C      -8.267538     -7.114760     11.306586
  O      -8.259286     -8.258626     10.858156
  N      -8.102995     -5.988619     10.529779
  C      -7.896334     -5.887041      9.144278
  C      -7.844790     -7.000153      8.284195
  C      -7.634498     -6.801425      6.923682
  C      -7.477953     -5.517502      6.416800
  F      -7.277185     -5.401739      5.077532
  C      -7.525938     -4.383555      7.240271
  C      -7.372403     -2.949513      6.807295
  O      -7.454354     -2.059269      7.648238
  C      -7.115224     -2.642098      5.343064
  C      -6.957651     -1.178720      5.049218
  C      -8.070589     -0.357710      4.822520
  C      -7.826913      0.969261      4.472557
  N      -6.617595      1.521957      4.383902
  C      -5.530740      0.758085      4.673791
  C      -5.687472     -0.624249      4.973025
  C      -7.737539     -4.607859      8.608420
  H     -12.904145      2.574044      7.347132
  H     -13.073943      2.361339      9.103417
  H     -13.343644      3.971285      8.372323
  H     -10.866216      1.444581      8.285862
  H      -8.962770      0.248837      7.928622
  H      -6.503808      0.073616      8.054413
  H      -5.723820      6.611869      8.996992
  H      -7.382106      6.049923      8.585526
  H      -7.958282      5.115794      6.501582
  H      -7.262543      4.043514      4.340260
  H      -3.770843      5.525925      7.537552
  H      -8.772467      4.362811      9.184325
  H       4.165304     -2.582764      6.389646
  H       3.150040     -1.646646      7.525401
  H       3.247489     -3.427999      7.655188
  H       2.809336     -4.455498      5.404974
  H       2.393341     -5.842215      3.643572
  H       0.822750     -6.659973      1.891183
  H      -2.103123     -3.188407      0.852407
  H      -3.581803     -3.991269      1.380178
  H      -5.657759     -2.642323      1.306614
  H      -6.711301     -0.372338      1.368694
  H      -1.833894     -0.703719      1.721009
  H      -0.463873     -2.800218      4.751963
  H      -8.587979     -7.751166     13.319959
  H      -7.596192     -6.268814     13.185908
  H      -9.352604     -6.180892     12.933758
  H      -8.122749     -5.099810     11.023008
  H      -7.967148     -8.000261      8.689827
  H      -7.590067     -7.647975      6.238753
  H      -7.940539     -3.082315      4.759431
  H      -6.215631     -3.200317      5.036973
  H      -9.089017     -0.743760      4.891587
  H      -8.669071      1.633732      4.244077
  H      -4.819752     -1.273253      5.084039
  H      -7.771653     -3.724092      9.249387
  N      -3.861076      4.405165      2.264625
  N      -3.942603      5.308209      1.318626
  H      -4.844945      5.582766      0.941582
  H      -3.102665      5.757246      0.964988
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.653081784241
  N      -3.117610      4.327543      5.097034
  Mo     -3.791688      3.153361      3.519695
  N      -4.337032      1.404124      4.676008
  C      -3.220062      0.581171      5.124200
  C      -2.046116      1.465261      5.489221
  N      -1.684032      2.344695      4.348360
  C      -0.912019      3.528301      4.800668
  C      -1.802860      4.438231      5.650677
  C      -0.942036      1.592120      3.298172
  C      -1.552565      1.920238      1.933672
  N      -2.990633      1.822887      2.007062
  H      -1.416261      5.473117      5.602924
  H      -1.775570      4.137945      6.715527
  H      -0.579721      4.059626      3.898266
  H      -0.017622      3.202032      5.358947
  H      -1.121994      1.266452      1.154476
  H      -1.286564      2.957133      1.662365
  H      -1.047797      0.520463      3.511466
  H       0.130617      1.839477      3.351532
  H      -3.483608      0.002591      6.027501
  H      -2.935604     -0.166403      4.357451
  H      -2.338459      2.107389      6.329030
  H      -1.168990      0.867892      5.794867
  C     -12.577120      2.849008      7.962386
  C     -11.145359      3.257571      8.251925
  O     -10.818617      4.423484      8.465775
  N     -10.262498      2.203858      8.252100
  C      -8.868684      2.214747      8.442098
  C      -8.166786      1.036233      8.145941
  C      -6.791225      0.966950      8.304486
  C      -6.112658      2.085844      8.773958
  F      -4.761314      2.019544      8.884285
  C      -6.776834      3.284750      9.063903
  C      -6.011923      4.513593      9.459582
  O      -5.124002      4.489276     10.296196
  C      -6.314846      5.771892      8.635604
  C      -5.922121      5.422014      7.218078
  C      -6.918713      5.028718      6.301490
  C      -6.546736      4.439287      5.101328
  N      -5.262426      4.289609      4.772128
  C      -4.286119      4.712357      5.628518
  C      -4.578896      5.298679      6.876179
  C      -8.166008      3.338288      8.889769
  C       3.145456     -2.634338      6.973777
  C       1.955339     -2.716781      6.038393
  O       1.097525     -1.841947      5.970514
  N       1.936662     -3.866325      5.276986
  C       1.010571     -4.262020      4.297860
  C       1.363655     -5.339949      3.466419
  C       0.501487     -5.781832      2.470717
  C      -0.712182     -5.130243      2.292762
  F      -1.542787     -5.581398      1.314719
  C      -1.107374     -4.070463      3.111262
  C      -2.407186     -3.331321      2.982025
  O      -2.942624     -2.878695      3.984176
  C      -2.980409     -3.100065      1.585679
  C      -3.696929     -1.779335      1.513440
  C      -5.089792     -1.685220      1.431852
  C      -5.657850     -0.411811      1.507385
  N      -4.968683      0.715137      1.669572
  C      -3.609164      0.638810      1.760846
  C      -2.951316     -0.611237      1.640144
  C      -0.233514     -3.648451      4.125150
  C      -8.387986     -6.758829     12.832918
  C      -8.227362     -7.066405     11.357253
  O      -8.243625     -8.209325     10.909334
  N      -8.064635     -5.941920     10.577751
  C      -7.885524     -5.841895      9.188852
  C      -7.861811     -6.955155      8.328634
  C      -7.677850     -6.759251      6.964347
  C      -7.520169     -5.477544      6.453781
  F      -7.346459     -5.363952      5.110474
  C      -7.540728     -4.343037      7.277345
  C      -7.383956     -2.912172      6.840292
  O      -7.441518     -2.019064      7.680309
  C      -7.150622     -2.605442      5.373151
  C      -6.990577     -1.141792      5.085137
  C      -8.100446     -0.315702      4.863437
  C      -7.851546      1.010326      4.516635
  N      -6.640794      1.556965      4.424456
  C      -5.554714      0.789853      4.710741
  C      -5.719778     -0.593070      5.006950
  C      -7.725980     -4.564308      8.649657
  H     -12.659529      2.381186      6.970930
  H     -12.937261      2.123877      8.705793
  H     -13.209031      3.740948      7.992653
  H     -10.653229      1.294507      8.020889
  H      -8.695579      0.162562      7.763136
  H      -6.263327      0.053547      8.032592
  H      -5.735742      6.600630      9.059081
  H      -7.385863      6.013811      8.667014
  H      -7.972110      5.122699      6.557725
  H      -7.275165      4.053877      4.391070
  H      -3.784182      5.542336      7.580150
  H      -8.709689      4.256943      9.087076
  H       4.088727     -2.629913      6.409112
  H       3.070673     -1.712027      7.556310
  H       3.168249     -3.494671      7.657323
  H       2.734742     -4.485461      5.390706
  H       2.326995     -5.835031      3.599670
  H       0.761533     -6.622714      1.829466
  H      -2.166608     -3.153132      0.848041
  H      -3.653841     -3.943475      1.361535
  H      -5.715710     -2.572444      1.339855
  H      -6.744104     -0.296115      1.437562
  H      -1.866649     -0.680254      1.730009
  H      -0.535007     -2.820511      4.760275
  H      -8.513720     -7.699619     13.375740
  H      -7.506196     -6.230387     13.222203
  H      -9.264620     -6.118974     13.007180
  H      -8.064006     -5.053269     11.071481
  H      -7.985315     -7.953254      8.737885
  H      -7.655490     -7.606195      6.279543
  H      -7.984237     -3.042365      4.799312
  H      -6.261008     -3.169656      5.049570
  H      -9.120059     -0.696650      4.932984
  H      -8.691816      1.677999      4.291671
  H      -4.857627     -1.248552      5.113161
  H      -7.739105     -3.680481      9.290464
  N      -3.920115      4.419473      2.280348
  N      -4.037834      5.283314      1.302964
  H      -4.952961      5.501196      0.920926
  H      -3.213425      5.756254      0.945605
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.654876262200
  N      -3.123722      4.364251      5.059291
  Mo     -3.796809      3.173106      3.494168
  N      -4.349134      1.421772      4.668728
  C      -3.235437      0.606350      5.134483
  C      -2.062163      1.492812      5.500444
  N      -1.692414      2.356076      4.352184
  C      -0.922850      3.547337      4.786283
  C      -1.811896      4.469533      5.620482
  C      -0.945358      1.589831      3.317385
  C      -1.537415      1.909438      1.944737
  N      -2.976608      1.822384      1.998634
  H      -1.414734      5.500464      5.571084
  H      -1.796476      4.175901      6.687501
  H      -0.590231      4.064486      3.875612
  H      -0.027297      3.233812      5.350848
  H      -1.101435      1.244977      1.177380
  H      -1.259144      2.940969      1.665190
  H      -1.061115      0.520348      3.537125
  H       0.128693      1.829103      3.381740
  H      -3.508133      0.038369      6.041995
  H      -2.942135     -0.148260      4.377780
  H      -2.357738      2.143900      6.332341
  H      -1.188220      0.896684      5.817709
  C     -12.516703      2.830099      7.967212
  C     -11.089084      3.253309      8.257717
  O     -10.767695      4.427366      8.434426
  N     -10.204189      2.202491      8.302986
  C      -8.811858      2.222270      8.502098
  C      -8.107055      1.034030      8.255934
  C      -6.731425      0.975567      8.419972
  C      -6.055670      2.110316      8.844259
  F      -4.703097      2.048690      8.955057
  C      -6.722294      3.315016      9.090636
  C      -5.963246      4.554837      9.447181
  O      -5.078756      4.564232     10.288328
  C      -6.295454      5.799161      8.613369
  C      -5.927486      5.456003      7.187895
  C      -6.925826      5.058165      6.274664
  C      -6.554448      4.459577      5.076694
  N      -5.269578      4.308916      4.746098
  C      -4.292448      4.747608      5.592146
  C      -4.586966      5.340278      6.836432
  C      -8.111521      3.361242      8.909815
  C       3.067525     -2.653642      7.058503
  C       1.889117     -2.732093      6.107715
  O       1.028252     -1.860111      6.038087
  N       1.885254     -3.874619      5.335034
  C       0.974961     -4.265062      4.338658
  C       1.348044     -5.329872      3.498985
  C       0.502873     -5.766936      2.486599
  C      -0.713887     -5.123314      2.300400
  F      -1.527679     -5.569988      1.306138
  C      -1.129113     -4.076535      3.126169
  C      -2.435254     -3.350585      2.987518
  O      -2.994799     -2.922808      3.987486
  C      -2.987745     -3.103653      1.585352
  C      -3.696635     -1.778351      1.516307
  C      -5.089369     -1.678042      1.434251
  C      -5.652057     -0.402502      1.510883
  N      -4.957933      0.721531      1.671122
  C      -3.598512      0.640456      1.761373
  C      -2.946071     -0.614000      1.644757
  C      -0.272270     -3.659577      4.156762
  C      -8.341293     -6.825077     12.790612
  C      -8.198224     -7.117323     11.309754
  O      -8.225655     -8.255103     10.849241
  N      -8.037576     -5.984179     10.541263
  C      -7.872747     -5.868784      9.151797
  C      -7.859939     -6.972696      8.279133
  C      -7.689900     -6.762896      6.915029
  C      -7.535288     -5.476085      6.416486
  F      -7.375355     -5.348442      5.072625
  C      -7.545144     -4.350222      7.252475
  C      -7.390813     -2.916158      6.828578
  O      -7.437996     -2.034352      7.678173
  C      -7.168405     -2.596114      5.361925
  C      -7.009056     -1.130848      5.066361
  C      -8.118238     -0.307230      4.828744
  C      -7.865995      1.018553      4.477443
  N      -6.655179      1.568212      4.394278
  C      -5.568129      0.807817      4.697847
  C      -5.738422     -0.577357      4.998084
  C      -7.716330     -4.585508      8.624577
  H     -12.586395      2.327351      6.992032
  H     -12.883249      2.129887      8.731273
  H     -13.151642      3.720472      7.959362
  H     -10.590769      1.284598      8.100470
  H      -8.626975      0.143116      7.905132
  H      -6.207072      0.051099      8.185324
  H      -5.712995      6.633124      9.022707
  H      -7.366641      6.036868      8.671812
  H      -7.978865      5.147733      6.534373
  H      -7.282411      4.060521      4.373314
  H      -3.790293      5.591172      7.536093
  H      -8.657151      4.285227      9.073631
  H       4.017715     -2.639873      6.505565
  H       2.981779     -1.737299      7.649048
  H       3.086105     -3.520442      7.734176
  H       2.684811     -4.491061      5.453219
  H       2.314142     -5.817926      3.639130
  H       0.778337     -6.598034      1.838858
  H      -2.166016     -3.156039      0.856663
  H      -3.664225     -3.940256      1.344742
  H      -5.719551     -2.562227      1.340838
  H      -6.737608     -0.282873      1.443890
  H      -1.861669     -0.687463      1.736587
  H      -0.588419     -2.842081      4.798542
  H      -8.466752     -7.771139     13.324417
  H      -7.452426     -6.305783     13.176340
  H      -9.212161     -6.181915     12.981429
  H      -8.028097     -5.101226     11.045153
  H      -7.981208     -7.974880      8.679384
  H      -7.676236     -7.602745      6.221118
  H      -8.004791     -3.032784      4.791893
  H      -6.280164     -3.158675      5.030785
  H      -9.139049     -0.689209      4.888753
  H      -8.705346      1.683362      4.239948
  H      -4.877807     -1.233336      5.115216
  H      -7.721325     -3.708515      9.274943
  N      -3.965756      4.403683      2.224287
  N      -4.118130      5.212684      1.207879
  H      -5.042920      5.366608      0.817121
  H      -3.312775      5.711105      0.840974
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.656555379350
  N      -3.134811      4.389544      5.072274
  Mo     -3.817407      3.191788      3.518115
  N      -4.377206      1.440150      4.696737
  C      -3.268829      0.624154      5.172246
  C      -2.096304      1.507621      5.544642
  N      -1.715720      2.361058      4.393731
  C      -0.940849      3.552048      4.817290
  C      -1.825132      4.483894      5.642075
  C      -0.967902      1.584134      3.367052
  C      -1.544153      1.906981      1.989727
  N      -2.984575      1.832036      2.031737
  H      -1.416443      5.510673      5.595971
  H      -1.823508      4.190740      6.709602
  H      -0.608138      4.061118      3.901513
  H      -0.044643      3.243708      5.384580
  H      -1.106882      1.237099      1.227249
  H      -1.254817      2.935816      1.709174
  H      -1.096985      0.515346      3.585519
  H       0.108916      1.810953      3.438104
  H      -3.550333      0.059196      6.079264
  H      -2.969518     -0.131302      4.418369
  H      -2.395751      2.162580      6.372647
  H      -1.229015      0.906533      5.871911
  C     -12.419309      2.856249      7.732547
  C     -11.005063      3.276321      8.090459
  O     -10.689047      4.450142      8.287928
  N     -10.124179      2.223342      8.168541
  C      -8.741070      2.240306      8.426356
  C      -8.027011      1.052664      8.203850
  C      -6.656258      0.995908      8.417486
  C      -5.995448      2.130791      8.866880
  F      -4.646800      2.070486      9.017222
  C      -6.673034      3.333726      9.095645
  C      -5.940508      4.580891      9.480249
  O      -5.063407      4.597756     10.330870
  C      -6.281199      5.824505      8.646740
  C      -5.932824      5.482350      7.217269
  C      -6.936067      5.092658      6.305400
  C      -6.569536      4.490439      5.106531
  N      -5.285148      4.327989      4.774758
  C      -4.302209      4.769323      5.614341
  C      -4.593226      5.360543      6.859208
  C      -8.056518      3.376963      8.865671
  C       2.974128     -2.701007      7.106908
  C       1.800731     -2.771437      6.147940
  O       0.937388     -1.899957      6.083115
  N       1.805395     -3.904588      5.359836
  C       0.904073     -4.284677      4.350014
  C       1.290528     -5.333500      3.495392
  C       0.455221     -5.759429      2.469136
  C      -0.764532     -5.120193      2.283643
  F      -1.567956     -5.556600      1.276158
  C      -1.193031     -4.088951      3.123174
  C      -2.504573     -3.371412      2.985535
  O      -3.078599     -2.969915      3.988571
  C      -3.043178     -3.094974      1.581866
  C      -3.739621     -1.761014      1.530021
  C      -5.132290     -1.647521      1.452663
  C      -5.683757     -0.366418      1.541220
  N      -4.977552      0.750613      1.707306
  C      -3.617873      0.656029      1.794580
  C      -2.977543     -0.604689      1.668001
  C      -0.346942     -3.684460      4.168390
  C      -8.211076     -6.879724     12.793188
  C      -8.088584     -7.163045     11.307828
  O      -8.118952     -8.299174     10.839773
  N      -7.942321     -6.023655     10.543821
  C      -7.798230     -5.898238      9.152145
  C      -7.790532     -6.996956      8.271425
  C      -7.640999     -6.777243      6.905819
  C      -7.501438     -5.485564      6.413358
  F      -7.360812     -5.348936      5.068219
  C      -7.506745     -4.364535      7.257162
  C      -7.367205     -2.925485      6.841272
  O      -7.410827     -2.050002      7.698893
  C      -7.166791     -2.593256      5.372776
  C      -7.022597     -1.125749      5.078800
  C      -8.138263     -0.311197      4.835100
  C      -7.893587      1.018067      4.482974
  N      -6.686115      1.578177      4.405253
  C      -5.595352      0.825998      4.717213
  C      -5.757441     -0.559722      5.018367
  C      -7.657367     -4.610284      8.630476
  H     -12.443716      2.358458      6.751827
  H     -12.821239      2.151812      8.475723
  H     -13.053362      3.747391      7.700281
  H     -10.502046      1.307157      7.942045
  H      -8.528883      0.159714      7.830737
  H      -6.125326      0.069549      8.197773
  H      -5.688776      6.658210      9.044176
  H      -7.350664      6.066670      8.727687
  H      -7.989245      5.188522      6.566510
  H      -7.301474      4.094047      4.405255
  H      -3.792637      5.612163      7.555717
  H      -8.609728      4.299441      9.015778
  H       3.927905     -2.677602      6.558924
  H       2.882668     -1.791764      7.708467
  H       2.991423     -3.576329      7.772810
  H       2.606585     -4.519717      5.475046
  H       2.259587     -5.817817      3.634993
  H       0.740875     -6.578777      1.809541
  H      -2.216957     -3.142413      0.857574
  H      -3.728828     -3.919068      1.322742
  H      -5.770972     -2.525813      1.352010
  H      -6.768988     -0.235839      1.479776
  H      -1.892775     -0.688884      1.756550
  H      -0.673817     -2.880218      4.822799
  H      -8.326248     -7.829500     13.323849
  H      -7.317418     -6.359837     13.169024
  H      -9.081572     -6.239819     13.000227
  H      -7.929082     -5.143904     11.053549
  H      -7.899752     -8.003201      8.666779
  H      -7.631516     -7.613166      6.205884
  H      -8.006181     -3.032896      4.808938
  H      -6.275332     -3.144756      5.029639
  H      -9.156864     -0.702150      4.887867
  H      -8.737150      1.676347      4.239268
  H      -4.891276     -1.209347      5.142634
  H      -7.658865     -3.737005      9.287102
  N      -4.018410      4.394204      2.229071
  N      -4.198745      5.152839      1.180391
  H      -5.128070      5.249134      0.779613
  H      -3.415595      5.681717      0.805601
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.658111799600
  N      -3.143089      4.412255      5.058089
  Mo     -3.836960      3.199274      3.523900
  N      -4.399415      1.457223      4.711080
  C      -3.295347      0.640990      5.198000
  C      -2.123259      1.524327      5.570993
  N      -1.732638      2.365410      4.414861
  C      -0.953190      3.557903      4.823731
  C      -1.835110      4.501199      5.636162
  C      -0.983907      1.576213      3.397436
  C      -1.546500      1.899160      2.015305
  N      -2.987604      1.832505      2.050149
  H      -1.418550      5.524725      5.588851
  H      -1.847166      4.212934      6.705011
  H      -0.622799      4.056350      3.900805
  H      -0.055324      3.257884      5.393253
  H      -1.108179      1.224015      1.257766
  H      -1.250075      2.925633      1.731950
  H      -1.125127      0.509028      3.616430
  H       0.095231      1.791981      3.473425
  H      -3.583542      0.084204      6.107823
  H      -2.992308     -0.119654      4.450197
  H      -2.427173      2.186022      6.392333
  H      -1.262454      0.920214      5.910738
  C     -12.303571      2.822402      7.559456
  C     -10.904168      3.250255      7.965474
  O     -10.597263      4.427920      8.161673
  N     -10.024305      2.200205      8.088638
  C      -8.650801      2.224982      8.394821
  C      -7.924986      1.038111      8.208967
  C      -6.559348      0.992917      8.463460
  C      -5.915982      2.139142      8.915571
  F      -4.571786      2.089674      9.098457
  C      -6.607195      3.341791      9.111906
  C      -5.902997      4.606345      9.500162
  O      -5.036974      4.646238     10.362499
  C      -6.264823      5.841960      8.658478
  C      -5.933323      5.495611      7.227013
  C      -6.941850      5.106259      6.321480
  C      -6.581579      4.499605      5.123177
  N      -5.299436      4.331228      4.786163
  C      -4.309308      4.782693      5.614334
  C      -4.594211      5.373794      6.859247
  C      -7.985637      3.369738      8.843954
  C       2.895130     -2.705025      7.167590
  C       1.727722     -2.779309      6.200847
  O       0.858983     -1.912231      6.132642
  N       1.742134     -3.910989      5.409874
  C       0.848900     -4.290167      4.392027
  C       1.245828     -5.330957      3.531736
  C       0.417460     -5.753983      2.497830
  C      -0.804766     -5.119273      2.310130
  F      -1.600782     -5.552221      1.295176
  C      -1.242755     -4.095479      3.154459
  C      -2.558096     -3.384575      3.014048
  O      -3.142855     -2.999201      4.017260
  C      -3.090079     -3.097993      1.608459
  C      -3.774787     -1.756633      1.559393
  C      -5.167374     -1.631857      1.491129
  C      -5.708207     -0.345021      1.580975
  N      -4.990465      0.766845      1.739382
  C      -3.630461      0.660290      1.818265
  C      -3.001361     -0.606398      1.690897
  C      -0.404861     -3.695505      4.208097
  C      -8.074583     -6.934120     12.756870
  C      -7.997368     -7.199996     11.264736
  O      -8.052450     -8.330472     10.782614
  N      -7.861451     -6.052179     10.510810
  C      -7.756696     -5.910312      9.116637
  C      -7.781196     -6.998341      8.221983
  C      -7.669084     -6.762012      6.855109
  C      -7.534815     -5.464471      6.374908
  F      -7.431194     -5.312208      5.028258
  C      -7.508984     -4.353852      7.232654
  C      -7.371600     -2.908825      6.831640
  O      -7.382734     -2.043256      7.702627
  C      -7.206171     -2.559331      5.362537
  C      -7.058638     -1.090309      5.084764
  C      -8.170523     -0.267770      4.847956
  C      -7.917949      1.062479      4.500616
  N      -6.706889      1.615408      4.421323
  C      -5.622123      0.853452      4.730108
  C      -5.791504     -0.530292      5.028474
  C      -7.622262     -4.616734      8.606688
  H     -12.288945      2.313670      6.583511
  H     -12.731240      2.124837      8.295440
  H     -12.939009      3.711131      7.493246
  H     -10.390233      1.280546      7.855743
  H      -8.408150      0.135341      7.831664
  H      -6.017393      0.065554      8.272198
  H      -5.671160      6.683912      9.037384
  H      -7.333947      6.079546      8.760598
  H      -7.994522      5.203559      6.586552
  H      -7.318538      4.099693      4.428463
  H      -3.789249      5.633210      7.548925
  H      -8.550024      4.288945      8.971122
  H       3.852261     -2.674907      6.624720
  H       2.795445     -1.797518      7.771102
  H       2.912874     -3.582154      7.831963
  H       2.545538     -4.522914      5.527557
  H       2.217209     -5.811408      3.673018
  H       0.710603     -6.567566      1.833486
  H      -2.262788     -3.149022      0.885642
  H      -3.786021     -3.912746      1.346127
  H      -5.813809     -2.505666      1.395477
  H      -6.793277     -0.204561      1.528807
  H      -1.916391     -0.699606      1.774946
  H      -0.739935     -2.898840      4.868268
  H      -8.184598     -7.889330     13.279574
  H      -7.164458     -6.428021     13.112955
  H      -8.932701     -6.287921     12.996199
  H      -7.825491     -5.179158     11.031093
  H      -7.885727     -8.009409      8.607326
  H      -7.684779     -7.589387      6.144437
  H      -8.061625     -2.984444      4.811710
  H      -6.324064     -3.109698      4.992916
  H      -9.191223     -0.653903      4.896714
  H      -8.757609      1.727209      4.259524
  H      -4.928994     -1.185770      5.149393
  H      -7.599578     -3.751444      9.274294
  N      -4.078610      4.369132      2.213774
  N      -4.293560      5.068605      1.131430
  H      -5.226543      5.104020      0.727857
  H      -3.542358      5.630792      0.739090
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.659616110151
  N      -3.145917      4.439049      5.050332
  Mo     -3.859937      3.207157      3.543380
  N      -4.424895      1.480974      4.742421
  C      -3.325944      0.663988      5.240869
  C      -2.151149      1.545880      5.610602
  N      -1.750573      2.369009      4.445944
  C      -0.962107      3.561112      4.835337
  C      -1.837996      4.521157      5.633869
  C      -1.006498      1.560870      3.440372
  C      -1.558492      1.880510      2.053845
  N      -3.000327      1.827658      2.085770
  H      -1.412088      5.540213      5.579543
  H      -1.861607      4.242657      6.704935
  H      -0.634108      4.044799      3.903526
  H      -0.063100      3.267023      5.406064
  H      -1.124112      1.196289      1.302159
  H      -1.252419      2.902335      1.764112
  H      -1.163243      0.497247      3.665214
  H       0.075397      1.762404      3.518894
  H      -3.621613      0.118001      6.154649
  H      -3.022850     -0.104641      4.501079
  H      -2.456524      2.218152      6.422900
  H      -1.297616      0.938560      5.963440
  C     -12.188473      2.834564      7.298640
  C     -10.812707      3.264478      7.776415
  O     -10.519261      4.442645      7.991491
  N      -9.937429      2.216424      7.941942
  C      -8.579747      2.244880      8.312702
  C      -7.842440      1.060788      8.156987
  C      -6.487937      1.022678      8.467916
  C      -5.868057      2.172406      8.943016
  F      -4.531828      2.131141      9.173696
  C      -6.571023      3.372071      9.112679
  C      -5.885590      4.641202      9.520760
  O      -5.033843      4.680736     10.397109
  C      -6.237338      5.881533      8.678242
  C      -5.917473      5.534921      7.244393
  C      -6.932717      5.156434      6.343188
  C      -6.584073      4.538016      5.148085
  N      -5.306953      4.350708      4.807616
  C      -4.307231      4.805468      5.623883
  C      -4.580395      5.400962      6.868643
  C      -7.939098      3.391547      8.792848
  C       2.805829     -2.727842      7.228273
  C       1.641723     -2.801209      6.257627
  O       0.770926     -1.936039      6.189816
  N       1.660961     -3.929559      5.461946
  C       0.772840     -4.304492      4.437850
  C       1.177636     -5.335957      3.569971
  C       0.354486     -5.753798      2.529639
  C      -0.869825     -5.122877      2.343090
  F      -1.660645     -5.550241      1.321805
  C      -1.315379     -4.108351      3.194670
  C      -2.634353     -3.403566      3.054503
  O      -3.227561     -3.033514      4.058611
  C      -3.159588     -3.103129      1.648598
  C      -3.828845     -1.753141      1.605619
  C      -5.220351     -1.613169      1.546974
  C      -5.746646     -0.320118      1.639992
  N      -5.015221      0.784063      1.790670
  C      -3.655813      0.661673      1.860260
  C      -3.041163     -0.611699      1.731494
  C      -0.483449     -3.714399      4.255177
  C      -7.854102     -7.054372     12.709160
  C      -7.842578     -7.287767     11.209681
  O      -7.932077     -8.406610     10.705280
  N      -7.723310     -6.125553     10.475705
  C      -7.675739     -5.954324      9.081548
  C      -7.748185     -7.022279      8.165208
  C      -7.690789     -6.756464      6.800236
  C      -7.563570     -5.449714      6.343030
  F      -7.514563     -5.268557      4.997063
  C      -7.491002     -4.358822      7.222859
  C      -7.355126     -2.905998      6.847951
  O      -7.320210     -2.060617      7.737787
  C      -7.243740     -2.528537      5.380905
  C      -7.094191     -1.056538      5.118296
  C      -8.203872     -0.227674      4.892328
  C      -7.947130      1.101863      4.543840
  N      -6.734057      1.650131      4.456685
  C      -5.652413      0.882860      4.761767
  C      -5.824958     -0.499984      5.058528
  C      -7.549829     -4.651327      8.594257
  H     -12.122447      2.329553      6.322650
  H     -12.650469      2.133377      8.010115
  H     -12.822771      3.721513      7.203071
  H     -10.287368      1.296581      7.686032
  H      -8.303147      0.155214      7.758029
  H      -5.930862      0.099974      8.302948
  H      -5.632069      6.716655      9.054073
  H      -7.302403      6.133020      8.789730
  H      -7.983670      5.265265      6.610485
  H      -7.329397      4.142276      4.459892
  H      -3.769940      5.661916      7.551491
  H      -8.513048      4.307087      8.898992
  H       3.764335     -2.692856      6.687901
  H       2.702082     -1.822952      7.835134
  H       2.823560     -3.607572      7.889328
  H       2.465731     -4.539873      5.578762
  H       2.150811     -5.813242      3.710220
  H       0.653384     -6.560349      1.859151
  H      -2.331677     -3.157907      0.927173
  H      -3.866960     -3.906539      1.382077
  H      -5.876522     -2.480220      1.455696
  H      -6.830328     -0.166876      1.597433
  H      -1.956644     -0.716342      1.808833
  H      -0.824922     -2.926229      4.922150
  H      -7.954735     -8.019438     13.215529
  H      -6.922965     -6.567645     13.037108
  H      -8.693276     -6.403332     12.997903
  H      -7.654952     -5.264718     11.012843
  H      -7.846654     -8.040884      8.531895
  H      -7.744187     -7.567706      6.072893
  H      -8.121630     -2.937721      4.854191
  H      -6.377329     -3.076334      4.972072
  H      -9.226008     -0.610277      4.941731
  H      -8.784992      1.770492      4.306898
  H      -4.963958     -1.158126      5.174276
  H      -7.490880     -3.801028      9.278925
  N      -4.139314      4.341409      2.208490
  N      -4.387881      4.976612      1.093768
  H      -5.323882      4.958989      0.695673
  H      -3.670953      5.564024      0.675229
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.661051469419
  N      -3.154709      4.467706      5.054564
  Mo     -3.877554      3.222682      3.564416
  N      -4.451401      1.510490      4.760064
  C      -3.362914      0.691235      5.278337
  C      -2.188448      1.569533      5.657931
  N      -1.767365      2.378465      4.492076
  C      -0.973709      3.567547      4.874963
  C      -1.851553      4.540972      5.654797
  C      -1.020236      1.556354      3.500988
  C      -1.549261      1.881235      2.106361
  N      -2.991423      1.843638      2.122861
  H      -1.417183      5.555970      5.599859
  H      -1.894677      4.269015      6.726536
  H      -0.638627      4.039934      3.939932
  H      -0.079533      3.275719      5.453997
  H      -1.112983      1.193033      1.359747
  H      -1.230282      2.899717      1.820324
  H      -1.195530      0.495822      3.725596
  H       0.063195      1.742850      3.594062
  H      -3.675480      0.152683      6.190944
  H      -3.054197     -0.082972      4.547071
  H      -2.502015      2.250436      6.459760
  H      -1.345264      0.958799      6.029427
  C     -12.058741      2.737060      7.097966
  C     -10.712195      3.187995      7.633862
  O     -10.443326      4.371533      7.848903
  N      -9.832779      2.153428      7.849870
  C      -8.491497      2.204553      8.273476
  C      -7.733746      1.030066      8.155990
  C      -6.390322      1.016644      8.508486
  C      -5.801841      2.182355      8.988173
  F      -4.472464      2.165196      9.255555
  C      -6.528354      3.373203      9.126938
  C      -5.877441      4.658964      9.544634
  O      -5.042339      4.715315     10.434890
  C      -6.240517      5.895920      8.698015
  C      -5.920856      5.554863      7.263187
  C      -6.937268      5.187345      6.361505
  C      -6.592142      4.567080      5.167117
  N      -5.318127      4.368637      4.828217
  C      -4.315083      4.825570      5.639144
  C      -4.583705      5.417946      6.885288
  C      -7.886034      3.364763      8.765780
  C       2.674665     -2.805807      7.294693
  C       1.522331     -2.860853      6.309781
  O       0.657693     -1.990367      6.242203
  N       1.544961     -3.978985      5.500551
  C       0.669023     -4.334987      4.459519
  C       1.083561     -5.352840      3.580750
  C       0.273711     -5.752737      2.523547
  C      -0.946858     -5.117186      2.331466
  F      -1.725535     -5.526998      1.293980
  C      -1.402182     -4.116122      3.193353
  C      -2.719394     -3.409452      3.046103
  O      -3.329770     -3.059969      4.047257
  C      -3.220646     -3.080629      1.638122
  C      -3.867934     -1.719636      1.607087
  C      -5.256529     -1.557986      1.540464
  C      -5.764114     -0.258706      1.643176
  N      -5.017049      0.832453      1.808545
  C      -3.659828      0.688253      1.885960
  C      -3.062991     -0.592279      1.749952
  C      -0.584034     -3.740269      4.270699
  C      -7.698083     -7.030082     12.701700
  C      -7.716530     -7.264031     11.202847
  O      -7.815154     -8.382880     10.701282
  N      -7.612664     -6.103065     10.465895
  C      -7.594165     -5.933274      9.071094
  C      -7.682227     -7.001870      8.157298
  C      -7.653759     -6.736381      6.791599
  C      -7.539665     -5.429909      6.331055
  F      -7.518757     -5.249428      4.984371
  C      -7.451696     -4.338794      7.208430
  C      -7.326026     -2.885730      6.830303
  O      -7.275568     -2.038609      7.718428
  C      -7.247765     -2.508891      5.361988
  C      -7.108928     -1.036232      5.103519
  C      -8.220424     -0.214902      4.861672
  C      -7.968469      1.114753      4.513499
  N      -6.758301      1.670931      4.442409
  C      -5.678365      0.909754      4.765241
  C      -5.843523     -0.471422      5.060917
  C      -7.481779     -4.630686      8.580516
  H     -11.942089      2.224612      6.130871
  H     -12.543889      2.036934      7.794369
  H     -12.698540      3.614896      6.964932
  H     -10.157317      1.227025      7.584706
  H      -8.166924      0.114298      7.751296
  H      -5.811008      0.102603      8.375736
  H      -5.642019      6.735865      9.073271
  H      -7.306603      6.140627      8.814990
  H      -7.987756      5.301903      6.626744
  H      -7.340846      4.175963      4.480235
  H      -3.772689      5.679465      7.566595
  H      -8.478751      4.270460      8.846617
  H       3.639267     -2.769152      6.766049
  H       2.568295     -1.908046      7.911221
  H       2.679750     -3.693452      7.944725
  H       2.345559     -4.594402      5.618682
  H       2.053805     -5.833793      3.725681
  H       0.579987     -6.548799      1.844454
  H      -2.384204     -3.135759      0.927407
  H      -3.938206     -3.867627      1.351887
  H      -5.924254     -2.414019      1.434869
  H      -6.844981     -0.088088      1.595384
  H      -1.981014     -0.713400      1.832583
  H      -0.933253     -2.962918      4.945751
  H      -7.787752     -7.994714     13.210455
  H      -6.760855     -6.542923     13.010075
  H      -8.531647     -6.379817     13.006892
  H      -7.534489     -5.241662     11.000748
  H      -7.770439     -8.020430      8.525679
  H      -7.719766     -7.547891      6.066071
  H      -8.131762     -2.921736      4.849584
  H      -6.384541     -3.050455      4.938500
  H      -9.240014     -0.604514      4.894908
  H      -8.807252      1.777380      4.264136
  H      -4.978954     -1.121489      5.190477
  H      -7.411205     -3.779790      9.262903
  N      -4.184626      4.326848      2.209905
  N      -4.459414      4.899666      1.066900
  H      -5.394614      4.832466      0.672597
  H      -3.777847      5.512567      0.627222
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.662453103067
  N      -3.163507      4.498034      5.038095
  Mo     -3.899447      3.227094      3.575702
  N      -4.471159      1.532081      4.779470
  C      -3.386848      0.717069      5.314827
  C      -2.212831      1.597475      5.694046
  N      -1.780381      2.388041      4.521374
  C      -0.984536      3.579400      4.888027
  C      -1.862355      4.568863      5.646720
  C      -1.033529      1.548881      3.546354
  C      -1.548299      1.868761      2.145665
  N      -2.990103      1.843297      2.153423
  H      -1.422016      5.580350      5.581381
  H      -1.916712      4.311141      6.721100
  H      -0.646264      4.035627      3.946212
  H      -0.092557      3.295064      5.474074
  H      -1.112729      1.173405      1.405706
  H      -1.219466      2.882993      1.856876
  H      -1.222811      0.492452      3.778047
  H       0.050929      1.724549      3.648087
  H      -3.709274      0.189806      6.230241
  H      -3.074153     -0.065513      4.594423
  H      -2.531783      2.289712      6.483850
  H      -1.375268      0.989160      6.081922
  C     -11.953578      2.733550      6.931355
  C     -10.632209      3.192405      7.519392
  O     -10.377227      4.377983      7.737747
  N      -9.758655      2.163009      7.776570
  C      -8.431931      2.223022      8.241797
  C      -7.666641      1.051349      8.154975
  C      -6.333499      1.047364      8.541645
  C      -5.762882      2.219871      9.024145
  F      -4.439109      2.212579      9.320325
  C      -6.499034      3.407225      9.135952
  C      -5.861624      4.697056      9.554521
  O      -5.040548      4.761866     10.456518
  C      -6.224940      5.931385      8.704772
  C      -5.912754      5.590812      7.268065
  C      -6.935293      5.225051      6.373541
  C      -6.599508      4.592872      5.182030
  N      -5.329003      4.383767      4.839123
  C      -4.319965      4.850127      5.636108
  C      -4.578721      5.448656      6.881530
  C      -7.846812      3.388838      8.742934
  C       2.565553     -2.851788      7.366823
  C       1.423048     -2.898314      6.370520
  O       0.560804     -2.026266      6.300308
  N       1.451210     -4.011190      5.554774
  C       0.585935     -4.356853      4.501884
  C       1.009185     -5.366540      3.618275
  C       0.210123     -5.757154      2.549818
  C      -1.008238     -5.119789      2.351578
  F      -1.777304     -5.520332      1.303413
  C      -1.471659     -4.126214      3.217584
  C      -2.787678     -3.419480      3.062906
  O      -3.412065     -3.084496      4.060253
  C      -3.272646     -3.077035      1.653056
  C      -3.902922     -1.708021      1.625614
  C      -5.289395     -1.529984      1.556664
  C      -5.782357     -0.226178      1.663340
  N      -5.023375      0.855516      1.832628
  C      -3.667648      0.695917      1.910496
  C      -3.084739     -0.590950      1.773144
  C      -0.664719     -3.760066      4.306353
  C      -7.524321     -7.097898     12.654405
  C      -7.584584     -7.314343     11.154311
  O      -7.702708     -8.426605     10.643602
  N      -7.494865     -6.145956     10.427905
  C      -7.514848     -5.960828      9.035320
  C      -7.632344     -7.018554      8.112737
  C      -7.641954     -6.737727      6.750062
  C      -7.536854     -5.426966      6.300875
  F      -7.553492     -5.231546      4.956160
  C      -7.419974     -4.346357      7.187442
  C      -7.300104     -2.890016      6.822298
  O      -7.214842     -2.054948      7.717840
  C      -7.264748     -2.497521      5.356617
  C      -7.127874     -1.022291      5.106615
  C      -8.238697     -0.202115      4.859867
  C      -7.987996      1.128784      4.517161
  N      -6.778639      1.687970      4.454228
  C      -5.699553      0.928332      4.781794
  C      -5.863241     -0.453750      5.074497
  C      -7.411729     -4.653346      8.556339
  H     -11.795452      2.217379      5.972481
  H     -12.463747      2.034696      7.610486
  H     -12.590547      3.608096      6.768137
  H     -10.066788      1.234111      7.500913
  H      -8.085541      0.131849      7.746243
  H      -5.741809      0.137550      8.436206
  H      -5.623864      6.768970      9.080912
  H      -7.290287      6.178457      8.825181
  H      -7.983990      5.344060      6.642996
  H      -7.354649      4.198136      4.504061
  H      -3.763667      5.714753      7.555621
  H      -8.445954      4.292064      8.802217
  H       3.535080     -2.813193      6.848024
  H       2.454421     -1.958024      7.987973
  H       2.562998     -3.743504      8.010817
  H       2.249614     -4.628766      5.676086
  H       1.977586     -5.848880      3.768496
  H       0.522922     -6.547213      1.867139
  H      -2.431122     -3.136799      0.949276
  H      -3.997685     -3.853215      1.357185
  H      -5.966205     -2.377917      1.446932
  H      -6.860964     -0.043215      1.616642
  H      -2.004708     -0.723992      1.858057
  H      -1.020534     -2.988732      4.984601
  H      -7.605208     -8.067818     13.154080
  H      -6.576650     -6.619288     12.942702
  H      -8.345644     -6.447393     12.989854
  H      -7.398127     -5.290866     10.969754
  H      -7.713645     -8.040829      8.471614
  H      -7.731241     -7.540677      6.017892
  H      -8.162772     -2.904280      4.865203
  H      -6.413939     -3.036267      4.904978
  H      -9.257511     -0.594578      4.881924
  H      -8.826707      1.789807      4.264431
  H      -4.998170     -1.100983      5.207693
  H      -7.319113     -3.810334      9.245412
  N      -4.238519      4.293365      2.200378
  N      -4.543142      4.801137      1.034224
  H      -5.479164      4.685476      0.653173
  H      -3.899822      5.437376      0.570826
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.663865780365
  N      -3.177860      4.530377      5.028064
  Mo     -3.922338      3.234904      3.587804
  N      -4.493402      1.553418      4.796002
  C      -3.413765      0.743242      5.349768
  C      -2.241262      1.625190      5.732918
  N      -1.794562      2.400037      4.556820
  C      -1.000041      3.594016      4.912166
  C      -1.880439      4.596897      5.648056
  C      -1.045064      1.547675      3.597493
  C      -1.541284      1.865153      2.189864
  N      -2.982241      1.852562      2.184455
  H      -1.433429      5.604822      5.575884
  H      -1.947599      4.351308      6.724300
  H      -0.653912      4.035568      3.966263
  H      -0.112475      3.317237      5.508806
  H      -1.104704      1.163762      1.456668
  H      -1.200223      2.875339      1.901660
  H      -1.248583      0.494858      3.832907
  H       0.039772      1.712792      3.712580
  H      -3.748076      0.225527      6.266033
  H      -3.094705     -0.046329      4.640037
  H      -2.567254      2.327221      6.511153
  H      -1.409642      1.019792      6.137905
  C     -11.817277      2.679918      6.744470
  C     -10.531698      3.155484      7.394722
  O     -10.305355      4.343502      7.628746
  N      -9.656830      2.137700      7.688741
  C      -8.348267      2.214783      8.199417
  C      -7.567609      1.052167      8.140123
  C      -6.247805      1.064144      8.566827
  C      -5.703982      2.244988      9.058735
  F      -4.387524      2.253177      9.389694
  C      -6.457616      3.423501      9.144724
  C      -5.846401      4.721921      9.569202
  O      -5.039818      4.802364     10.482838
  C      -6.221078      5.950441      8.716994
  C      -5.915375      5.616107      7.277615
  C      -6.943179      5.253347      6.388149
  C      -6.613659      4.614585      5.197362
  N      -5.344720      4.399362      4.852077
  C      -4.332200      4.874377      5.636798
  C      -4.584189      5.474544      6.883185
  C      -7.793512      3.387462      8.716195
  C       2.455100     -2.904407      7.428431
  C       1.322215     -2.939241      6.420858
  O       0.464091     -2.063743      6.348912
  N       1.354422     -4.045971      5.597272
  C       0.499567     -4.378619      4.532240
  C       0.929340     -5.380632      3.643413
  C       0.140327     -5.759847      2.563745
  C      -1.074551     -5.117913      2.359740
  F      -1.834902     -5.507582      1.301136
  C      -1.543836     -4.130979      3.230079
  C      -2.857148     -3.421639      3.068996
  O      -3.492930     -3.097940      4.062683
  C      -3.324986     -3.062416      1.658195
  C      -3.935499     -1.684317      1.636598
  C      -5.319827     -1.487520      1.567326
  C      -5.796239     -0.179245      1.682152
  N      -5.023452      0.891276      1.856383
  C      -3.669130      0.715092      1.931273
  C      -3.102553     -0.579324      1.789657
  C      -0.747200     -3.776749      4.330157
  C      -7.373528     -7.128148     12.625410
  C      -7.473009     -7.333920     11.126039
  O      -7.612305     -8.441525     10.611957
  N      -7.392498     -6.161360     10.405261
  C      -7.447271     -5.967230      9.015172
  C      -7.595510     -7.018245      8.089916
  C      -7.639312     -6.729377      6.729817
  C      -7.538306     -5.417063      6.285679
  F      -7.588871     -5.213313      4.942868
  C      -7.390968     -4.342701      7.175153
  C      -7.272229     -2.886254      6.814625
  O      -7.152461     -2.057042      7.710664
  C      -7.282622     -2.485527      5.350542
  C      -7.148191     -1.008576      5.105965
  C      -8.258485     -0.189598      4.854585
  C      -8.009239      1.142744      4.517829
  N      -6.800539      1.704181      4.462917
  C      -5.721560      0.945992      4.793407
  C      -5.884884     -0.437079      5.082918
  C      -7.348302     -4.657407      8.541618
  H     -11.606791      2.171003      5.792119
  H     -12.347663      1.969855      7.395511
  H     -12.458665      3.545852      6.555868
  H      -9.937090      1.205889      7.393556
  H      -7.965721      0.128254      7.722073
  H      -5.641832      0.161365      8.486579
  H      -5.625092      6.790551      9.095567
  H      -7.287794      6.189771      8.841469
  H      -7.990433      5.373327      6.661512
  H      -7.372633      4.215141      4.526365
  H      -3.766318      5.743511      7.552263
  H      -8.404510      4.283672      8.755468
  H       3.429676     -2.865197      6.919793
  H       2.340741     -2.015173      8.055193
  H       2.443679     -3.800904      8.065268
  H       2.149413     -4.667327      5.721239
  H       1.894900     -5.866448      3.798827
  H       0.458034     -6.544388      1.877381
  H      -2.479211     -3.128766      0.960522
  H      -4.058378     -3.826130      1.351368
  H      -6.007216     -2.325949      1.453167
  H      -6.872572      0.016878      1.640043
  H      -2.024671     -0.726056      1.875998
  H      -1.107817     -3.010916      5.011847
  H      -7.449381     -8.100909     13.119976
  H      -6.415557     -6.658875     12.893479
  H      -8.180769     -6.474041     12.986288
  H      -7.276163     -5.310416     10.949641
  H      -7.673869     -8.042013      8.444742
  H      -7.752711     -7.527312      5.995805
  H      -8.194690     -2.888649      4.883387
  H      -6.446871     -3.023606      4.870279
  H      -9.276384     -0.584593      4.866802
  H      -8.848015      1.802381      4.262678
  H      -5.020038     -1.082349      5.220583
  H      -7.232436     -3.819129      9.232475
  N      -4.293603      4.266453      2.195339
  N      -4.628530      4.711513      1.012599
  H      -5.566013      4.550014      0.652038
  H      -4.024095      5.369786      0.528076
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.665293214596
  N      -3.190523      4.566170      5.023822
  Mo     -3.934626      3.244817      3.599366
  N      -4.511827      1.575647      4.809185
  C      -3.439886      0.771998      5.389172
  C      -2.272217      1.655740      5.783328
  N      -1.803120      2.414060      4.606757
  C      -1.013169      3.611360      4.955935
  C      -1.900717      4.627787      5.662252
  C      -1.045558      1.548113      3.668251
  C      -1.513229      1.862497      2.250651
  N      -2.952947      1.866308      2.222980
  H      -1.445810      5.631861      5.585630
  H      -1.985727      4.395086      6.740021
  H      -0.650485      4.037225      4.008995
  H      -0.135047      3.342809      5.570778
  H      -1.072480      1.153586      1.527702
  H      -1.155294      2.867657      1.965120
  H      -1.265559      0.499055      3.906514
  H       0.038737      1.701917      3.803813
  H      -3.791426      0.263726      6.303970
  H      -3.109117     -0.024653      4.693116
  H      -2.609889      2.368109      6.547303
  H      -1.449296      1.053985      6.211223
  C     -11.706647      2.598765      6.596959
  C     -10.460607      3.100710      7.302369
  O     -10.273424      4.292121      7.552771
  N      -9.574593      2.101692      7.624560
  C      -8.282025      2.205146      8.169102
  C      -7.478896      1.057259      8.129862
  C      -6.170270      1.092718      8.586757
  C      -5.657613      2.284587      9.085040
  F      -4.347590      2.315656      9.442048
  C      -6.434244      3.449484      9.149689
  C      -5.854124      4.760062      9.576544
  O      -5.061081      4.861898     10.500402
  C      -6.238680      5.978019      8.714272
  C      -5.930705      5.647035      7.274382
  C      -6.958975      5.286728      6.383620
  C      -6.628278      4.642068      5.195383
  N      -5.357991      4.421338      4.855591
  C      -4.347013      4.903896      5.633951
  C      -4.600130      5.506061      6.880177
  C      -7.760930      3.387913      8.696387
  C       2.329751     -2.999466      7.485473
  C       1.207616     -3.011988      6.465195
  O       0.359074     -2.127361      6.393749
  N       1.238303     -4.110230      5.630241
  C       0.393539     -4.422391      4.551219
  C       0.825571     -5.417839      3.656201
  C       0.046982     -5.778585      2.562889
  C      -1.160000     -5.124157      2.351736
  F      -1.911176     -5.496255      1.280221
  C      -1.631492     -4.142953      3.227363
  C      -2.936912     -3.422067      3.057676
  O      -3.587096     -3.110609      4.046092
  C      -3.379715     -3.038149      1.645663
  C      -3.962484     -1.648099      1.633907
  C      -5.343219     -1.424524      1.559022
  C      -5.796351     -0.110047      1.686401
  N      -5.004257      0.943695      1.874183
  C      -3.652735      0.743300      1.951664
  C      -3.109613     -0.561192      1.801871
  C      -0.845401     -3.807337      4.341027
  C      -7.211832     -7.129110     12.608306
  C      -7.342597     -7.332254     11.110895
  O      -7.492294     -8.438867     10.598474
  N      -7.277163     -6.157950     10.390705
  C      -7.361768     -5.961600      9.002644
  C      -7.529106     -7.011504      8.079727
  C      -7.601911     -6.721916      6.721118
  C      -7.511216     -5.409439      6.276255
  F      -7.589439     -5.204452      4.934744
  C      -7.345517     -4.335634      7.163488
  C      -7.235184     -2.880319      6.800588
  O      -7.088255     -2.051305      7.692316
  C      -7.283778     -2.478559      5.336535
  C      -7.156367     -1.000718      5.092003
  C      -8.267856     -0.187896      4.826567
  C      -8.022777      1.145937      4.492104
  N      -6.816474      1.713754      4.451819
  C      -5.736887      0.961787      4.794293
  C      -5.896870     -0.421920      5.083107
  C      -7.273545     -4.650884      8.528750
  H     -11.444399      2.103565      5.650216
  H     -12.244930      1.869317      7.219307
  H     -12.361158      3.450360      6.389543
  H      -9.819236      1.166411      7.308699
  H      -7.854629      0.127544      7.704096
  H      -5.547544      0.199913      8.524640
  H      -5.652122      6.823782      9.095276
  H      -7.308113      6.206815      8.835269
  H      -8.006472      5.408319      6.654512
  H      -7.386321      4.237772      4.526245
  H      -3.783103      5.776844      7.549452
  H      -8.388798      4.272475      8.722382
  H       3.310371     -2.964124      6.988495
  H       2.216828     -2.116285      8.120916
  H       2.303233     -3.902932      8.111818
  H       2.025919     -4.740487      5.756079
  H       1.785122     -5.913286      3.817944
  H       0.366655     -6.558146      1.871930
  H      -2.527521     -3.113592      0.956919
  H      -4.123431     -3.784260      1.320959
  H      -6.045300     -2.248911      1.433604
  H      -6.869150      0.104978      1.645793
  H      -2.035121     -0.728066      1.893344
  H      -1.207408     -3.045071      5.026024
  H      -7.277361     -8.103077     13.101908
  H      -6.248792     -6.660276     12.858131
  H      -8.011057     -6.475920     12.987937
  H      -7.150022     -5.307767     10.933716
  H      -7.599276     -8.035514      8.435565
  H      -7.730067     -7.519420      5.989156
  H      -8.205039     -2.884111      4.890373
  H      -6.459136     -3.014633      4.834544
  H      -9.283364     -0.589066      4.824843
  H      -8.862438      1.800434      4.227297
  H      -5.030581     -1.062124      5.233399
  H      -7.143250     -3.813190      9.217474
  N      -4.325233      4.245192      2.190667
  N      -4.684142      4.635055      0.996131
  H      -5.621050      4.431354      0.655396
  H      -4.114637      5.313363      0.497009
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.666725519826
  N      -3.198609      4.598060      5.020963
  Mo     -3.933671      3.250608      3.604867
  N      -4.523953      1.590938      4.813471
  C      -3.463280      0.795370      5.426657
  C      -2.303826      1.681237      5.838351
  N      -1.804440      2.423246      4.664913
  C      -1.021920      3.624395      5.013053
  C      -1.920325      4.654100      5.684108
  C      -1.033376      1.544852      3.751071
  C      -1.462724      1.856913      2.321219
  N      -2.900343      1.879914      2.263136
  H      -1.456058      5.653987      5.606239
  H      -2.027982      4.434362      6.762703
  H      -0.634877      4.033974      4.068394
  H      -0.158110      3.365172      5.652718
  H      -1.014937      1.139474      1.611493
  H      -1.084152      2.856308      2.041022
  H      -1.271134      0.499323      3.989576
  H       0.049152      1.687003      3.913414
  H      -3.837300      0.296216      6.337357
  H      -3.115851     -0.008442      4.747480
  H      -2.657041      2.404059      6.585716
  H      -1.493063      1.083002      6.294225
  C     -11.646786      2.492472      6.540314
  C     -10.430726      3.028951      7.273371
  O     -10.288385      4.223396      7.539527
  N      -9.519613      2.055648      7.603827
  C      -8.234507      2.194290      8.157340
  C      -7.403478      1.065357      8.129494
  C      -6.101239      1.130962      8.601400
  C      -5.620476      2.336281      9.099858
  F      -4.315335      2.396302      9.472157
  C      -6.423182      3.484198      9.147462
  C      -5.875294      4.809797      9.569483
  O      -5.095838      4.938893     10.502503
  C      -6.271783      6.012037      8.691385
  C      -5.955460      5.677292      7.253933
  C      -6.979778      5.314161      6.358084
  C      -6.641146      4.664315      5.174327
  N      -5.367055      4.440987      4.845803
  C      -4.361714      4.931316      5.622949
  C      -4.623426      5.536834      6.867156
  C      -7.744745      3.391340      8.682874
  C       2.199251     -3.115711      7.539938
  C       1.090036     -3.100405      6.505086
  O       0.251868     -2.205483      6.436499
  N       1.120212     -4.186581      5.654097
  C       0.287740     -4.474048      4.558613
  C       0.722662     -5.461843      3.656256
  C      -0.043472     -5.800815      2.547215
  C      -1.241092     -5.131687      2.327771
  F      -1.981015     -5.483463      1.241473
  C      -1.715382     -4.157013      3.209291
  C      -3.011250     -3.422031      3.029732
  O      -3.676223     -3.121406      4.011968
  C      -3.424478     -3.008401      1.616835
  C      -3.975035     -1.605273      1.617745
  C      -5.350970     -1.350198      1.535421
  C      -5.776958     -0.028769      1.679159
  N      -4.962244      1.004303      1.885694
  C      -3.614760      0.774742      1.967626
  C      -3.099569     -0.540496      1.805598
  C      -0.941942     -3.843298      4.338680
  C      -7.056099     -7.096350     12.600506
  C      -7.215737     -7.305779     11.106454
  O      -7.373625     -8.414797     10.601611
  N      -7.165875     -6.133480     10.380542
  C      -7.277914     -5.942423      8.993616
  C      -7.461925     -6.996458      8.078526
  C      -7.560749     -6.713668      6.720001
  C      -7.479538     -5.403084      6.267830
  F      -7.582455     -5.204284      4.926929
  C      -7.297880     -4.324732      7.147130
  C      -7.193897     -2.872271      6.774544
  O      -7.025676     -2.038045      7.658061
  C      -7.277416     -2.476015      5.309026
  C      -7.157419     -0.998721      5.059344
  C      -8.269366     -0.193390      4.772261
  C      -8.026585      1.141464      4.437088
  N      -6.822965      1.716190      4.417443
  C      -5.744495      0.971201      4.779381
  C      -5.902259     -0.412438      5.068431
  C      -7.200092     -4.633255      8.512643
  H     -11.350385      2.017302      5.593093
  H     -12.170833      1.736971      7.143717
  H     -12.326349      3.323847      6.330828
  H      -9.727946      1.116682      7.272236
  H      -7.758189      0.127082      7.702755
  H      -5.461100      0.249606      8.550000
  H      -5.698019      6.867721      9.070372
  H      -7.345039      6.227115      8.804429
  H      -8.028942      5.436530      6.622069
  H      -7.393769      4.253176      4.503174
  H      -3.810361      5.810565      7.540389
  H      -8.392775      4.261350      8.701624
  H       3.186950     -3.083169      7.056599
  H       2.087267     -2.241421      8.187921
  H       2.155621     -4.028839      8.151408
  H       1.899441     -4.827008      5.781007
  H       1.675071     -5.968909      3.825497
  H       0.278652     -6.574751      1.850871
  H      -2.564991     -3.094408      0.938312
  H      -4.179246     -3.733430      1.270112
  H      -6.069929     -2.157615      1.395280
  H      -6.845202      0.208595      1.639418
  H      -2.029329     -0.731296      1.903511
  H      -1.305897     -3.085172      5.027624
  H      -7.110854     -8.068885     13.098554
  H      -6.089163     -6.625218     12.830966
  H      -7.848488     -6.442657     12.993774
  H      -7.029768     -5.280959     10.917633
  H      -7.524205     -8.018820      8.441024
  H      -7.701736     -7.514917      5.994308
  H      -8.206387     -2.886182      4.883276
  H      -6.462741     -3.011252      4.789592
  H      -9.282068     -0.601346      4.752573
  H      -8.865428      1.789774      4.155042
  H      -5.035188     -1.047691      5.236750
  H      -7.056902     -3.792384      9.195019
  N      -4.328629      4.227376      2.182338
  N      -4.706861      4.575663      0.980959
  H      -5.641391      4.334184      0.657936
  H      -4.168066      5.274248      0.475539
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.668100160889
  N      -3.216399      4.628391      5.027738
  Mo     -3.944872      3.253130      3.623651
  N      -4.545191      1.603626      4.839863
  C      -3.494672      0.818169      5.483679
  C      -2.343605      1.708277      5.906943
  N      -1.817322      2.432060      4.734445
  C      -1.041125      3.637566      5.076353
  C      -1.948266      4.681267      5.712156
  C      -1.033915      1.540680      3.844648
  C      -1.427339      1.848775      2.403347
  N      -2.862597      1.890528      2.317790
  H      -1.474394      5.676576      5.630628
  H      -2.076861      4.477122      6.791754
  H      -0.632866      4.028744      4.132493
  H      -0.190053      3.391050      5.738615
  H      -0.974016      1.121548      1.707352
  H      -1.029626      2.841831      2.125789
  H      -1.287114      0.498522      4.083805
  H       0.046770      1.672251      4.029693
  H      -3.887748      0.329879      6.392445
  H      -3.132423      0.005823      4.822720
  H      -2.710054      2.442657      6.636920
  H      -1.545303      1.113609      6.389779
  C     -11.521456      2.431710      6.352288
  C     -10.348654      2.988428      7.140170
  O     -10.245086      4.183044      7.425634
  N      -9.427939      2.032880      7.495677
  C      -8.164203      2.196183      8.089910
  C      -7.310905      1.082491      8.089170
  C      -6.025281      1.172342      8.603186
  C      -5.582303      2.387508      9.114700
  F      -4.291496      2.470991      9.528548
  C      -6.406917      3.520979      9.134549
  C      -5.895870      4.860231      9.563669
  O      -5.138309      5.011260     10.512261
  C      -6.308539      6.051872      8.677576
  C      -5.987647      5.711735      7.242896
  C      -7.008795      5.342149      6.345029
  C      -6.664238      4.684417      5.167961
  N      -5.387732      4.458545      4.848432
  C      -4.385496      4.958827      5.622078
  C      -4.653971      5.571123      6.862088
  C      -7.712767      3.403106      8.629417
  C       2.066568     -3.236215      7.587825
  C       0.967191     -3.191447      6.542763
  O       0.139259     -2.285929      6.480936
  N       0.993216     -4.264616      5.674726
  C       0.169019     -4.526508      4.566122
  C       0.602719     -5.507388      3.655072
  C      -0.155381     -5.823843      2.533602
  C      -1.343540     -5.138803      2.310377
  F      -2.076393     -5.469771      1.212645
  C      -1.816436     -4.169744      3.199000
  C      -3.102591     -3.418955      3.013777
  O      -3.778994     -3.128389      3.991800
  C      -3.491928     -2.976864      1.601484
  C      -4.008851     -1.561074      1.617889
  C      -5.379282     -1.273440      1.536029
  C      -5.776177      0.055108      1.699556
  N      -4.936544      1.065715      1.921635
  C      -3.593890      0.804209      2.000956
  C      -3.108868     -0.520338      1.821811
  C      -1.051541     -3.878693      4.340870
  C      -6.846234     -7.100799     12.586571
  C      -7.046893     -7.310095     11.097073
  O      -7.214804     -8.419857     10.595466
  N      -7.021581     -6.136634     10.370849
  C      -7.172825     -5.944292      8.987358
  C      -7.378471     -6.998181      8.076004
  C      -7.514911     -6.714546      6.720531
  C      -7.449537     -5.402721      6.268004
  F      -7.588520     -5.203008      4.930621
  C      -7.247361     -4.324355      7.143531
  C      -7.154957     -2.871191      6.769911
  O      -6.958722     -2.037690      7.649652
  C      -7.281278     -2.471235      5.307264
  C      -7.169197     -0.993932      5.057840
  C      -8.282254     -0.194157      4.757061
  C      -8.041072      1.142348      4.422331
  N      -6.839869      1.722718      4.416841
  C      -5.762562      0.981901      4.792515
  C      -5.917541     -0.401276      5.080534
  C      -7.112276     -4.634170      8.505880
  H     -11.175236      1.977296      5.411257
  H     -12.049516      1.654142      6.924002
  H     -12.213813      3.248628      6.126786
  H      -9.599584      1.094336      7.141701
  H      -7.636127      0.137800      7.650937
  H      -5.371335      0.299800      8.572221
  H      -5.747142      6.918545      9.050794
  H      -7.385163      6.252506      8.788593
  H      -8.059417      5.465239      6.604689
  H      -7.412442      4.264437      4.497070
  H      -3.843527      5.850127      7.537055
  H      -8.377095      4.261382      8.627628
  H       3.059541     -3.206592      7.114248
  H       1.958187     -2.371649      8.249775
  H       2.007094     -4.159410      8.183267
  H       1.763901     -4.915874      5.799461
  H       1.547969     -6.027331      3.828206
  H       0.165708     -6.592820      1.830713
  H      -2.628504     -3.074099      0.929309
  H      -4.260363     -3.678786      1.236782
  H      -6.116158     -2.062858      1.384682
  H      -6.839286      0.316372      1.667069
  H      -2.042946     -0.736493      1.920279
  H      -1.414262     -3.124319      5.035191
  H      -6.883721     -8.074151     13.085290
  H      -5.874700     -6.626219     12.790989
  H      -7.629872     -6.449928     13.002492
  H      -6.873976     -5.284105     10.905045
  H      -7.427623     -8.021169      8.439627
  H      -7.672884     -7.515834      5.997893
  H      -8.220667     -2.882113      4.905183
  H      -6.479393     -3.002624      4.764192
  H      -9.292437     -0.607735      4.722947
  H      -8.879303      1.786383      4.128079
  H      -5.049150     -1.033470      5.259156
  H      -6.952562     -3.793519      9.185463
  N      -4.344944      4.207639      2.189425
  N      -4.745873      4.520296      0.984407
  H      -5.679230      4.246956      0.683183
  H      -4.239799      5.237620      0.471347
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.669569474829
  N      -3.219006      4.650878      5.015575
  Mo     -3.932187      3.246312      3.619600
  N      -4.543004      1.605476      4.847015
  C      -3.504252      0.833728      5.525537
  C      -2.365533      1.731715      5.962304
  N      -1.808703      2.437078      4.793379
  C      -1.043484      3.649074      5.130864
  C      -1.964283      4.705040      5.725786
  C      -1.006497      1.535554      3.931967
  C      -1.356513      1.839111      2.478080
  N      -2.788204      1.899092      2.358778
  H      -1.482340      5.696450      5.641603
  H      -2.117622      4.518419      6.805572
  H      -0.610197      4.021297      4.190203
  H      -0.208535      3.420058      5.820071
  H      -0.894752      1.101281      1.799120
  H      -0.939422      2.825340      2.203856
  H      -1.272576      0.496014      4.169065
  H       0.070749      1.659267      4.143750
  H      -3.917774      0.356017      6.430809
  H      -3.123778      0.012307      4.886144
  H      -2.748888      2.478032      6.671585
  H      -1.582367      1.141967      6.476298
  C     -11.519394      2.339897      6.366267
  C     -10.361890      2.925903      7.156170
  O     -10.290435      4.121991      7.447866
  N      -9.413020      1.995173      7.505388
  C      -8.150710      2.193299      8.091920
  C      -7.272314      1.097833      8.102334
  C      -5.988550      1.222155      8.617506
  C      -5.572861      2.453161      9.116206
  F      -4.287475      2.571206      9.535014
  C      -6.419891      3.569564      9.119893
  C      -5.934764      4.925172      9.534322
  O      -5.183176      5.098784     10.484103
  C      -6.351070      6.099908      8.625142
  C      -6.016615      5.743014      7.196936
  C      -7.028540      5.362043      6.293316
  C      -6.672687      4.693498      5.127414
  N      -5.393591      4.466630      4.820373
  C      -4.397483      4.978638      5.595106
  C      -4.678777      5.601366      6.828093
  C      -7.723720      3.417789      8.615553
  C       1.938307     -3.370661      7.635763
  C       0.855579     -3.293421      6.575016
  O       0.037056     -2.378324      6.518425
  N       0.883596     -4.349763      5.686333
  C       0.073795     -4.582769      4.560481
  C       0.508924     -5.556150      3.641453
  C      -0.236786     -5.847305      2.504587
  C      -1.413281     -5.144437      2.273967
  F      -2.135326     -5.452631      1.162481
  C      -1.886505     -4.180880      3.168475
  C      -3.160933     -3.411937      2.974357
  O      -3.849839     -3.129359      3.946269
  C      -3.523531     -2.941578      1.562420
  C      -4.005408     -1.513628      1.594722
  C      -5.369093     -1.192571      1.514158
  C      -5.736410      0.141926      1.702483
  N      -4.871205      1.127743      1.943468
  C      -3.534589      0.832563      2.016435
  C      -3.080302     -0.499034      1.816411
  C      -1.134769     -3.915196      4.325476
  C      -6.701068     -7.071908     12.578605
  C      -6.925785     -7.289286     11.093511
  O      -7.096701     -8.402668     10.598761
  N      -6.918457     -6.119208     10.361498
  C      -7.092966     -5.933060      8.979323
  C      -7.309199     -6.991390      8.074669
  C      -7.468029     -6.712887      6.720146
  C      -7.414063     -5.401617      6.262318
  F      -7.574635     -5.206967      4.926995
  C      -7.201767     -4.319448      7.130920
  C      -7.116641     -2.866461      6.751658
  O      -6.903817     -2.030511      7.626875
  C      -7.271394     -2.469202      5.290593
  C      -7.162272     -0.993915      5.034013
  C      -8.273085     -0.199372      4.709239
  C      -8.028732      1.136951      4.371530
  N      -6.829727      1.721631      4.385164
  C      -5.757314      0.983499      4.782443
  C      -5.912530     -0.397140      5.074148
  C      -7.044859     -4.624699      8.492073
  H     -11.160491      1.902029      5.421736
  H     -12.023050      1.542703      6.933664
  H     -12.237067      3.136822      6.146727
  H      -9.557503      1.055209      7.142037
  H      -7.577319      0.140164      7.675033
  H      -5.319362      0.360963      8.596128
  H      -5.799971      6.978735      8.985255
  H      -7.430416      6.292088      8.726934
  H      -8.081664      5.486912      6.543987
  H      -7.413435      4.263024      4.454564
  H      -3.873767      5.889263      7.506531
  H      -8.406998      4.261422      8.605882
  H       2.938953     -3.341269      7.177589
  H       1.828665     -2.519017      8.314478
  H       1.859896     -4.305942      8.210381
  H       1.644868     -5.012206      5.811024
  H       1.444948     -6.091035      3.821654
  H       0.084697     -6.611104      1.795650
  H      -2.655489     -3.050291      0.897964
  H      -4.305797     -3.618158      1.179010
  H      -6.123778     -1.962666      1.350061
  H      -6.793333      0.427920      1.679130
  H      -2.019583     -0.741745      1.915151
  H      -1.497728     -3.164964      5.024615
  H      -6.725589     -8.043118     13.082900
  H      -5.728180     -6.591694     12.764596
  H      -7.481270     -6.422468     13.004171
  H      -6.766519     -5.263730     10.889963
  H      -7.348874     -8.013295      8.443254
  H      -7.634593     -7.517444      6.002641
  H      -8.218677     -2.880234      4.907168
  H      -6.478421     -3.000557      4.734469
  H      -9.280923     -0.616835      4.656709
  H      -8.862996      1.777174      4.057418
  H      -5.044887     -1.026759      5.269383
  H      -6.876772     -3.781159      9.166775
  N      -4.326956      4.188801      2.176664
  N      -4.754900      4.481826      0.973245
  H      -5.685775      4.179001      0.692634
  H      -4.285606      5.222324      0.458270
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.671059506246
  N      -3.227408      4.669469      4.996058
  Mo     -3.926745      3.235978      3.613870
  N      -4.533653      1.605409      4.862814
  C      -3.500694      0.851108      5.567117
  C      -2.374284      1.761710      6.008720
  N      -1.799081      2.449233      4.840006
  C      -1.047546      3.670686      5.166327
  C      -1.982813      4.734085      5.725147
  C      -0.980422      1.540595      4.003951
  C      -1.295985      1.837466      2.540054
  N      -2.723831      1.910329      2.393587
  H      -1.499268      5.724068      5.633788
  H      -2.154655      4.566227      6.805166
  H      -0.599418      4.026419      4.226310
  H      -0.223086      3.463801      5.875160
  H      -0.827879      1.089571      1.876896
  H      -0.864867      2.817204      2.265370
  H      -1.253852      0.502759      4.239905
  H       0.093220      1.661250      4.236478
  H      -3.925766      0.381822      6.471498
  H      -3.105771      0.022976      4.945136
  H      -2.772896      2.518631      6.698004
  H      -1.601271      1.180895      6.548442
  C     -11.490733      2.282351      6.338949
  C     -10.349337      2.890280      7.134366
  O     -10.302256      4.087483      7.426259
  N      -9.386319      1.977066      7.492768
  C      -8.131213      2.199816      8.086051
  C      -7.239258      1.115790      8.121429
  C      -5.961656      1.266387      8.646448
  C      -5.566469      2.510592      9.128911
  F      -4.288117      2.654605      9.559181
  C      -6.427184      3.616006      9.106343
  C      -5.962110      4.984814      9.503649
  O      -5.223753      5.178530     10.458944
  C      -6.385633      6.143048      8.575406
  C      -6.042282      5.767965      7.153687
  C      -7.047230      5.369935      6.251441
  C      -6.683613      4.689538      5.096059
  N      -5.404067      4.465074      4.794377
  C      -4.412142      4.993089      5.565701
  C      -4.701698      5.628488      6.790525
  C      -7.723821      3.438680      8.592514
  C       1.806933     -3.490393      7.676301
  C       0.740478     -3.381851      6.602342
  O      -0.068704     -2.458408      6.552006
  N       0.771333     -4.420312      5.693330
  C      -0.024131     -4.625617      4.552079
  C       0.413750     -5.591384      3.626337
  C      -0.318154     -5.858737      2.475037
  C      -1.483276     -5.140144      2.236977
  F      -2.193486     -5.426813      1.112297
  C      -1.958547     -4.182552      3.136666
  C      -3.222752     -3.399055      2.932207
  O      -3.925930     -3.123492      3.895999
  C      -3.556821     -2.902312      1.521638
  C      -4.004392     -1.463818      1.572097
  C      -5.360860     -1.112096      1.497871
  C      -5.701272      0.224753      1.716466
  N      -4.812834      1.185739      1.975181
  C      -3.481930      0.860697      2.031375
  C      -3.055295     -0.474895      1.808474
  C      -1.220902     -3.939967      4.307709
  C      -6.599216     -7.074477     12.578503
  C      -6.831651     -7.294023     11.095238
  O      -6.997422     -8.408813     10.601340
  N      -6.837616     -6.125260     10.362548
  C      -7.021216     -5.941233      8.981274
  C      -7.236052     -7.001151      8.077955
  C      -7.404282     -6.723035      6.724535
  C      -7.360837     -5.411150      6.266510
  F      -7.530896     -5.216908      4.932622
  C      -7.149684     -4.328293      7.133712
  C      -7.072381     -2.874243      6.754505
  O      -6.856974     -2.038515      7.629656
  C      -7.245221     -2.478224      5.296220
  C      -7.141235     -1.003934      5.033919
  C      -8.251134     -0.218131      4.685691
  C      -8.008804      1.117154      4.343196
  N      -6.814425      1.710094      4.371368
  C      -5.744297      0.978751      4.788958
  C      -5.894834     -0.399453      5.089575
  C      -6.983699     -4.633226      8.493582
  H     -11.117978      1.852175      5.396368
  H     -11.980892      1.475296      6.904150
  H     -12.223581      3.064164      6.115457
  H      -9.509724      1.035846      7.124590
  H      -7.525974      0.146183      7.708434
  H      -5.281068      0.414096      8.645187
  H      -5.845085      7.034104      8.920599
  H      -7.467119      6.325449      8.673130
  H      -8.101549      5.492030      6.498728
  H      -7.419867      4.245367      4.426831
  H      -3.900399      5.929598      7.467434
  H      -8.417915      4.272790      8.563424
  H       2.813912     -3.460487      7.232423
  H       1.695467     -2.652171      8.371148
  H       1.711247     -4.436687      8.229750
  H       1.523855     -5.092909      5.816987
  H       1.340545     -6.139649      3.813292
  H       0.004859     -6.616814      1.760755
  H      -2.683949     -3.021412      0.865776
  H      -4.352190     -3.552574      1.120635
  H      -6.131586     -1.863096      1.321743
  H      -6.751667      0.533003      1.706905
  H      -2.000190     -0.742143      1.902498
  H      -1.584571     -3.193895      5.010867
  H      -6.613523     -8.045180     13.084014
  H      -5.628574     -6.587254     12.757365
  H      -7.381809     -6.430451     13.007772
  H      -6.689072     -5.268398     10.889773
  H      -7.267596     -8.023209      8.446753
  H      -7.570316     -7.528287      6.007812
  H      -8.196574     -2.891446      4.925717
  H      -6.456171     -3.007782      4.732572
  H      -9.255203     -0.641766      4.618012
  H      -8.841685      1.750400      4.011432
  H      -5.026120     -1.022342      5.300484
  H      -6.816241     -3.789007      9.167628
  N      -4.325263      4.168830      2.165655
  N      -4.786783      4.444813      0.968188
  H      -5.717379      4.119342      0.713173
  H      -4.362292      5.209120      0.449423
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.672782589911
  N      -3.235014      4.675398      4.971181
  Mo     -3.916725      3.221016      3.594644
  N      -4.511791      1.597438      4.879351
  C      -3.482507      0.860728      5.602082
  C      -2.367369      1.784611      6.044188
  N      -1.780200      2.457709      4.876886
  C      -1.047837      3.690705      5.193700
  C      -2.002065      4.755051      5.719393
  C      -0.943969      1.548485      4.063211
  C      -1.225642      1.838884      2.590179
  N      -2.649099      1.924375      2.417863
  H      -1.521147      5.745839      5.623229
  H      -2.191834      4.603577      6.798648
  H      -0.587064      4.035397      4.256026
  H      -0.233324      3.509359      5.921023
  H      -0.753093      1.078570      1.944762
  H      -0.780945      2.810582      2.311483
  H      -1.221449      0.510962      4.294169
  H       0.125673      1.668363      4.315312
  H      -3.912999      0.397389      6.507227
  H      -3.077208      0.027260      4.993526
  H      -2.780253      2.549894      6.715042
  H      -1.602979      1.212766      6.606094
  C     -11.491088      2.221090      6.342809
  C     -10.357739      2.850366      7.130261
  O     -10.329871      4.048860      7.417106
  N      -9.378035      1.954358      7.489343
  C      -8.126303      2.200335      8.081277
  C      -7.223280      1.127294      8.139813
  C      -5.949144      1.305393      8.666080
  C      -5.570386      2.561834      9.126738
  F      -4.297168      2.731877      9.561620
  C      -6.443373      3.656491      9.080577
  C      -5.995005      5.037679      9.457408
  O      -5.268493      5.248120     10.416198
  C      -6.425030      6.178761      8.510267
  C      -6.070986      5.783750      7.096409
  C      -7.066047      5.369050      6.193960
  C      -6.692522      4.678757      5.048768
  N      -5.413467      4.456285      4.752816
  C      -4.426623      4.996931      5.526484
  C      -4.726966      5.645632      6.741467
  C      -7.733990      3.453564      8.564129
  C       1.719293     -3.594421      7.687509
  C       0.664068     -3.459023      6.606505
  O      -0.140819     -2.531925      6.567023
  N       0.698377     -4.478086      5.676813
  C      -0.088209     -4.658111      4.525927
  C       0.347302     -5.617375      3.592574
  C      -0.377391     -5.862529      2.432329
  C      -1.532398     -5.128996      2.193322
  F      -2.237566     -5.395425      1.060758
  C      -2.003846     -4.175990      3.099629
  C      -3.258602     -3.378371      2.892150
  O      -3.968239     -3.107091      3.851360
  C      -3.576676     -2.861264      1.485105
  C      -3.990929     -1.412963      1.554094
  C      -5.340397     -1.032604      1.501256
  C      -5.654657      0.303694      1.757141
  N      -4.741802      1.239305      2.026080
  C      -3.416495      0.887906      2.043971
  C      -3.016823     -0.448861      1.793246
  C      -1.273726     -3.954841      4.278858
  C      -6.548872     -7.087885     12.591176
  C      -6.784022     -7.305987     11.108830
  O      -6.945940     -8.420460     10.613089
  N      -6.797618     -6.137944     10.377714
  C      -6.984490     -5.953409      8.997268
  C      -7.198578     -7.012429      8.092880
  C      -7.370762     -6.730983      6.741031
  C      -7.332027     -5.418029      6.285266
  F      -7.507389     -5.221207      4.952807
  C      -7.121042     -4.337245      7.153604
  C      -7.045754     -2.880998      6.778410
  O      -6.824799     -2.050025      7.655898
  C      -7.227263     -2.484863      5.324009
  C      -7.119038     -1.012392      5.052879
  C      -8.225191     -0.231472      4.683898
  C      -7.980147      1.099656      4.331781
  N      -6.788105      1.696472      4.366698
  C      -5.721217      0.968935      4.802415
  C      -5.872140     -0.405705      5.117347
  C      -6.951190     -4.645397      8.511691
  H     -11.115510      1.795895      5.399560
  H     -11.962686      1.407368      6.913619
  H     -12.239911      2.987613      6.120667
  H      -9.486242      1.011850      7.119812
  H      -7.490912      0.144327      7.747480
  H      -5.256378      0.463788      8.683317
  H      -5.895916      7.082720      8.837975
  H      -7.508261      6.351356      8.605233
  H      -8.121457      5.489044      6.436806
  H      -7.423912      4.223432      4.381276
  H      -3.930752      5.958810      7.418142
  H      -8.438076      4.277922      8.516657
  H       2.729726     -3.558740      7.252937
  H       1.605004     -2.771166      8.399192
  H       1.613514     -4.551748      8.219144
  H       1.444824     -5.158303      5.795275
  H       1.265533     -6.178547      3.781008
  H      -0.057282     -6.615521      1.711859
  H      -2.704642     -2.991062      0.831037
  H      -4.388244     -3.485927      1.077344
  H      -6.127515     -1.764653      1.321355
  H      -6.697376      0.632060      1.775533
  H      -1.966957     -0.738636      1.870137
  H      -1.632997     -3.211973      4.987270
  H      -6.557385     -8.058420     13.096474
  H      -5.579977     -6.596693     12.766292
  H      -7.333769     -6.448023     13.021652
  H      -6.651925     -5.281003     10.905590
  H      -7.226915     -8.035127      8.459334
  H      -7.536928     -7.534576      6.022936
  H      -8.184921     -2.894017      4.965980
  H      -6.444452     -3.018381      4.755548
  H      -9.228064     -0.656394      4.608395
  H      -8.810293      1.728454      3.984778
  H      -5.004638     -1.023890      5.341008
  H      -6.783645     -3.802691      9.187277
  N      -4.306744      4.164177      2.149919
  N      -4.809326      4.445836      0.967461
  H      -5.740810      4.105782      0.735697
  H      -4.429863      5.234763      0.450925
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.674720689305
  N      -3.251344      4.675956      4.951364
  Mo     -3.909132      3.202311      3.581573
  N      -4.481085      1.588930      4.907851
  C      -3.453235      0.872294      5.647339
  C      -2.350117      1.812709      6.089199
  N      -1.757101      2.474165      4.923728
  C      -1.052390      3.722336      5.230885
  C      -2.032843      4.780252      5.721759
  C      -0.901043      1.568648      4.132907
  C      -1.150397      1.851959      2.650942
  N      -2.568733      1.944457      2.452368
  H      -1.562602      5.775397      5.619533
  H      -2.242067      4.644593      6.799010
  H      -0.582877      4.061477      4.296116
  H      -0.246916      3.569983      5.975008
  H      -0.671155      1.082440      2.022189
  H      -0.696126      2.817410      2.370482
  H      -1.179639      0.530536      4.358340
  H       0.163047      1.692282      4.406197
  H      -3.885960      0.414192      6.554112
  H      -3.037444      0.035165      5.050615
  H      -2.780906      2.582728      6.742209
  H      -1.590243      1.255181      6.671464
  C     -11.465211      2.153946      6.293310
  C     -10.351229      2.807277      7.085211
  O     -10.349289      4.006565      7.364059
  N      -9.359571      1.930288      7.457868
  C      -8.117926      2.198675      8.061347
  C      -7.206451      1.137701      8.148098
  C      -5.941523      1.340433      8.684780
  C      -5.581077      2.606175      9.128088
  F      -4.313899      2.797744      9.574658
  C      -6.466259      3.689729      9.054277
  C      -6.039856      5.080901      9.414517
  O      -5.329906      5.310322     10.378946
  C      -6.476234      6.200356      8.446910
  C      -6.110555      5.787470      7.041405
  C      -7.094404      5.355557      6.138508
  C      -6.707202      4.654964      5.002747
  N      -5.427542      4.436436      4.714400
  C      -4.449717      4.992151      5.492091
  C      -4.763693      5.653387      6.696100
  C      -7.745371      3.462529      8.526718
  C       1.670321     -3.697064      7.647141
  C       0.616659     -3.534411      6.569689
  O      -0.181235     -2.602275      6.547321
  N       0.643768     -4.535157      5.621385
  C      -0.144210     -4.688432      4.468980
  C       0.278196     -5.642231      3.524938
  C      -0.448658     -5.863154      2.362225
  C      -1.592712     -5.111283      2.131982
  F      -2.302351     -5.354403      0.997228
  C      -2.050135     -4.162191      3.049219
  C      -3.294013     -3.347485      2.848648
  O      -4.003603     -3.079117      3.807511
  C      -3.601369     -2.808646      1.448613
  C      -3.975962     -1.350447      1.542381
  C      -5.316314     -0.936712      1.515919
  C      -5.600001      0.396257      1.811313
  N      -4.659997      1.300917      2.090536
  C      -3.342326      0.921229      2.066500
  C      -2.973474     -0.416070      1.783523
  C      -1.317857     -3.964533      4.230151
  C      -6.536118     -7.097456     12.630577
  C      -6.771313     -7.313465     11.148871
  O      -6.936072     -8.426247     10.653252
  N      -6.781694     -6.146618     10.418317
  C      -6.967309     -5.962715      9.038654
  C      -7.185787     -7.020922      8.135679
  C      -7.357234     -6.738286      6.784954
  C      -7.313949     -5.426756      6.327942
  F      -7.490861     -5.230077      4.995529
  C      -7.097713     -4.347339      7.195077
  C      -7.015676     -2.891353      6.819807
  O      -6.789710     -2.063693      7.696248
  C      -7.201096     -2.500052      5.367861
  C      -7.085765     -1.028926      5.086679
  C      -8.187312     -0.253511      4.696518
  C      -7.942307      1.072193      4.334778
  N      -6.752933      1.673228      4.375412
  C      -5.688142      0.952963      4.829986
  C      -5.839408     -0.419829      5.160114
  C      -6.928448     -4.655782      8.552490
  H     -11.075597      1.732461      5.355081
  H     -11.924099      1.334933      6.865385
  H     -12.226893      2.903983      6.062140
  H      -9.447969      0.985676      7.089311
  H      -7.451724      0.144462      7.772330
  H      -5.233378      0.513062      8.727234
  H      -5.961191      7.116414      8.761844
  H      -7.561182      6.361381      8.537956
  H      -8.151122      5.470735      6.374044
  H      -7.433433      4.188251      4.337241
  H      -3.975255      5.980937      7.373435
  H      -8.458688      4.276435      8.456804
  H       2.679746     -3.659013      7.212728
  H       1.561380     -2.887193      8.373978
  H       1.558083     -4.662883      8.160320
  H       1.383344     -5.224499      5.728211
  H       1.187197     -6.218598      3.706717
  H      -0.139485     -6.611423      1.633309
  H      -2.734407     -2.950502      0.791675
  H      -4.432470     -3.404098      1.038917
  H      -6.122198     -1.645633      1.332572
  H      -6.632736      0.746584      1.861628
  H      -1.930898     -0.730613      1.838973
  H      -1.664046     -3.223936      4.946608
  H      -6.547619     -8.067183     13.135923
  H      -5.566133     -6.609709     12.804113
  H      -7.319072     -6.455837     13.059886
  H      -6.633836     -5.289782     10.945489
  H      -7.218497     -8.043085      8.501355
  H      -7.527277     -7.540571      6.067308
  H      -8.164093     -2.905099      5.021094
  H      -6.425295     -3.041097      4.797282
  H      -9.188126     -0.680312      4.612642
  H      -8.770424      1.694601      3.972571
  H      -4.973359     -1.031429      5.397742
  H      -6.756959     -3.814173      9.227198
  N      -4.291241      4.153555      2.138004
  N      -4.829419      4.428285      0.969544
  H      -5.760137      4.073416      0.757495
  H      -4.495699      5.235487      0.449723
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.676443792461
  N      -3.265807      4.667810      4.938753
  Mo     -3.899420      3.180206      3.567105
  N      -4.450727      1.576124      4.938422
  C      -3.424312      0.875765      5.691579
  C      -2.331677      1.829409      6.133809
  N      -1.732127      2.482846      4.971669
  C      -1.056760      3.746247      5.272629
  C      -2.063674      4.794734      5.731462
  C      -0.857085      1.583808      4.200351
  C      -1.075063      1.862392      2.711234
  N      -2.487987      1.963060      2.488788
  H      -1.604150      5.794811      5.626741
  H      -2.291079      4.670392      6.806217
  H      -0.576628      4.083251      4.342668
  H      -0.261922      3.621135      6.033834
  H      -0.590895      1.084074      2.097609
  H      -0.609778      2.822047      2.431202
  H      -1.136528      0.544216      4.418897
  H       0.201662      1.710536      4.493613
  H      -3.857992      0.421882      6.600232
  H      -2.999408      0.035536      5.105442
  H      -2.779193      2.602178      6.771858
  H      -1.576242      1.284705      6.734275
  C     -11.448764      2.087601      6.244379
  C     -10.350530      2.763826      7.038189
  O     -10.371190      3.963816      7.310375
  N      -9.346905      1.904879      7.420336
  C      -8.114627      2.194109      8.033353
  C      -7.194290      1.144602      8.145954
  C      -5.937850      1.370424      8.693063
  C      -5.595870      2.644566      9.122026
  F      -4.335814      2.854961      9.581863
  C      -6.491878      3.717140      9.022420
  C      -6.085930      5.117445      9.368625
  O      -5.393414      5.367281     10.339982
  C      -6.528983      6.215484      8.382325
  C      -6.151645      5.786227      6.985410
  C      -7.124571      5.339646      6.078966
  C      -6.721922      4.632036      4.951501
  N      -5.439613      4.416625      4.674346
  C      -4.471848      4.982099      5.459806
  C      -4.801864      5.654725      6.653229
  C      -7.760357      3.468153      8.482790
  C       1.639349     -3.793951      7.589264
  C       0.584021     -3.604720      6.518185
  O      -0.211141     -2.670586      6.517994
  N       0.606403     -4.584105      5.548077
  C      -0.184869     -4.711007      4.395327
  C       0.225780     -5.655447      3.436940
  C      -0.504932     -5.851940      2.272654
  C      -1.641363     -5.085203      2.055382
  F      -2.356473     -5.305055      0.919359
  C      -2.086278     -4.144002      2.986820
  C      -3.321785     -3.314977      2.799193
  O      -4.027483     -3.051963      3.761643
  C      -3.624429     -2.752128      1.407689
  C      -3.961768     -1.286500      1.530592
  C      -5.292706     -0.840303      1.533445
  C      -5.545926      0.486707      1.873036
  N      -4.578322      1.358556      2.164555
  C      -3.268841      0.953365      2.093958
  C      -2.932563     -0.382634      1.773969
  C      -1.350180     -3.970365      4.168731
  C      -6.545403     -7.095156     12.689048
  C      -6.774898     -7.313816     11.207068
  O      -6.937604     -8.427172     10.713425
  N      -6.782562     -6.148634     10.474306
  C      -6.962135     -5.968091      9.093863
  C      -7.178815     -7.028038      8.193092
  C      -7.344744     -6.747870      6.841613
  C      -7.297962     -5.438182      6.380930
  F      -7.471037     -5.245430      5.047178
  C      -7.082834     -4.357027      7.245893
  C      -6.995747     -2.901558      6.868131
  O      -6.770396     -2.074332      7.743356
  C      -7.177403     -2.515713      5.415426
  C      -7.054062     -1.046277      5.125404
  C      -8.152061     -0.275522      4.716919
  C      -7.906974      1.046918      4.349583
  N      -6.718971      1.650233      4.395606
  C      -5.654950      0.935583      4.863164
  C      -5.808456     -0.435897      5.206043
  C      -6.919055     -4.662539      8.604478
  H     -11.048315      1.669741      5.309484
  H     -11.894673      1.263081      6.818231
  H     -12.222914      2.822420      6.007027
  H      -9.417410      0.958231      7.053254
  H      -7.419910      0.141932      7.784686
  H      -5.216753      0.555686      8.757298
  H      -6.027452      7.142915      8.685534
  H      -7.615871      6.365094      8.467480
  H      -8.183407      5.450849      6.305165
  H      -7.441559      4.157297      4.284429
  H      -4.021810      5.992776      7.334438
  H      -8.481892      4.272555      8.391333
  H       2.647417     -3.748021      7.153388
  H       1.533780     -3.000451      8.334126
  H       1.526000     -4.770379      8.081095
  H       1.342157     -5.279612      5.639628
  H       1.128284     -6.244287      3.608787
  H      -0.205264     -6.592797      1.532734
  H      -2.764478     -2.902764      0.744218
  H      -4.473368     -3.319760      0.996360
  H      -6.117246     -1.525480      1.345686
  H      -6.567998      0.856415      1.957635
  H      -1.896797     -0.720085      1.803598
  H      -1.685197     -3.235304      4.896042
  H      -6.559055     -8.063405     13.196581
  H      -5.576060     -6.607410     12.864192
  H      -7.329804     -6.452592     13.113431
  H      -6.636731     -5.290482     10.999761
  H      -7.214680     -8.049204      8.560452
  H      -7.513708     -7.551215      6.125216
  H      -8.144342     -2.916226      5.074659
  H      -6.406715     -3.064196      4.845496
  H      -9.150818     -0.704505      4.624126
  H      -8.733010      1.664623      3.974936
  H      -4.943180     -1.043905      5.453282
  H      -6.748376     -3.819926      9.277624
  N      -4.260019      4.149046      2.127961
  N      -4.832003      4.425343      0.976772
  H      -5.762056      4.057819      0.782572
  H      -4.536086      5.250303      0.461609
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.677412923777
  N      -3.289098      4.647245      4.928322
  Mo     -3.928853      3.171904      3.550763
  N      -4.446474      1.581461      4.969911
  C      -3.408269      0.876582      5.707669
  C      -2.306981      1.829667      6.138775
  N      -1.724019      2.485634      4.972534
  C      -1.069874      3.759525      5.268900
  C      -2.094154      4.790652      5.729133
  C      -0.854016      1.595199      4.193107
  C      -1.073781      1.875333      2.702367
  N      -2.484736      1.978181      2.475917
  H      -1.651576      5.798763      5.624877
  H      -2.321605      4.660938      6.802998
  H      -0.602425      4.109923      4.337124
  H      -0.267729      3.643798      6.025159
  H      -0.594072      1.093941      2.089420
  H      -0.602869      2.832870      2.424408
  H      -1.137883      0.555178      4.406705
  H       0.204446      1.720440      4.488353
  H      -3.824097      0.422119      6.624050
  H      -2.992129      0.038578      5.112789
  H      -2.758258      2.596438      6.781968
  H      -1.539158      1.295445      6.732528
  C     -11.359277      2.066246      6.147338
  C     -10.282854      2.753721      6.965208
  O     -10.321866      3.952788      7.236609
  N      -9.281152      1.903441      7.363321
  C      -8.063603      2.197189      8.001426
  C      -7.141268      1.152569      8.124956
  C      -5.895674      1.379974      8.690512
  C      -5.565618      2.652110      9.128817
  F      -4.308062      2.854469      9.605289
  C      -6.465752      3.721030      9.019763
  C      -6.074096      5.119370      9.372450
  O      -5.387625      5.386086     10.346609
  C      -6.523717      6.202119      8.380565
  C      -6.163044      5.772024      6.981643
  C      -7.145685      5.331947      6.077857
  C      -6.744948      4.622550      4.943848
  N      -5.459811      4.404202      4.664926
  C      -4.492275      4.964154      5.451779
  C      -4.818608      5.636880      6.646537
  C      -7.724478      3.468804      8.461719
  C       1.574824     -3.782660      7.601504
  C       0.527312     -3.601313      6.520358
  O      -0.284430     -2.681832      6.522601
  N       0.579277     -4.570065      5.539946
  C      -0.197596     -4.693869      4.377416
  C       0.230965     -5.623255      3.412275
  C      -0.485149     -5.813074      2.237640
  C      -1.625753     -5.052497      2.016788
  F      -2.326424     -5.263919      0.869842
  C      -2.087077     -4.125213      2.954697
  C      -3.325105     -3.303741      2.766481
  O      -4.036478     -3.048813      3.727033
  C      -3.621745     -2.739252      1.374797
  C      -3.954999     -1.273264      1.505865
  C      -5.286052     -0.821046      1.509755
  C      -5.542181      0.496868      1.864873
  N      -4.571885      1.358399      2.176374
  C      -3.256865      0.961130      2.091982
  C      -2.924889     -0.373788      1.754293
  C      -1.366478     -3.960716      4.147485
  C      -6.561860     -7.136206     12.717981
  C      -6.798669     -7.345648     11.234896
  O      -6.974019     -8.454420     10.739596
  N      -6.796352     -6.173440     10.508497
  C      -6.979818     -5.985007      9.130249
  C      -7.210349     -7.039750      8.228401
  C      -7.380710     -6.756360      6.878507
  C      -7.325281     -5.448293      6.419186
  F      -7.504362     -5.254529      5.084771
  C      -7.096000     -4.369024      7.285478
  C      -7.001009     -2.915308      6.909052
  O      -6.766227     -2.089831      7.779994
  C      -7.185155     -2.526107      5.454138
  C      -7.050843     -1.053328      5.176957
  C      -8.150572     -0.278955      4.778436
  C      -7.913284      1.047397      4.428454
  N      -6.721732      1.645562      4.471992
  C      -5.648650      0.933191      4.919660
  C      -5.807304     -0.446513      5.255627
  C      -6.926987     -4.676724      8.643745
  H     -10.938209      1.654013      5.219158
  H     -11.808830      1.235581      6.708794
  H     -12.133851      2.796415      5.898002
  H      -9.334873      0.955090      6.997872
  H      -7.358854      0.151781      7.754738
  H      -5.161499      0.577089      8.768494
  H      -6.020102      7.127528      8.689419
  H      -7.609619      6.355003      8.469962
  H      -8.204239      5.442793      6.302114
  H      -7.471725      4.155599      4.279992
  H      -4.038154      5.973077      7.327916
  H      -8.449012      4.269776      8.359542
  H       2.587002     -3.712828      7.179174
  H       1.444130     -2.998267      8.351909
  H       1.478148     -4.765175      8.084222
  H       1.324416     -5.255233      5.631525
  H       1.136482     -6.206505      3.586668
  H      -0.171000     -6.542909      1.493168
  H      -2.759386     -2.888681      0.714364
  H      -4.469211     -3.305237      0.958744
  H      -6.112708     -1.500691      1.312135
  H      -6.563136      0.862927      1.959534
  H      -1.888438     -0.708529      1.774976
  H      -1.716280     -3.239134      4.881275
  H      -6.584414     -8.107660     13.218790
  H      -5.587135     -6.659768     12.893697
  H      -7.336307     -6.487688     13.150762
  H      -6.639690     -5.318939     11.036334
  H      -7.253507     -8.061599      8.592482
  H      -7.560345     -7.556978      6.161674
  H      -8.157588     -2.916573      5.117464
  H      -6.428836     -3.081222      4.872526
  H      -9.147274     -0.709849      4.678266
  H      -8.742208      1.667308      4.065450
  H      -4.940962     -1.060558      5.485068
  H      -6.746121     -3.836516      9.316350
  N      -4.279845      4.158011      2.115837
  N      -4.855551      4.429642      0.975862
  H      -5.793090      4.073780      0.791912
  H      -4.576796      5.270996      0.476251
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.675876851851
  N      -3.281545      4.651310      4.904548
  Mo     -3.935297      3.155984      3.544558
  N      -4.471866      1.574714      4.959498
  C      -3.441714      0.871901      5.709833
  C      -2.342471      1.825437      6.145755
  N      -1.736636      2.462480      4.977820
  C      -1.066595      3.734344      5.257108
  C      -2.079373      4.787763      5.701627
  C      -0.866104      1.553844      4.214292
  C      -1.071740      1.822466      2.718350
  N      -2.482401      1.940282      2.482768
  H      -1.623616      5.786954      5.589042
  H      -2.309375      4.676099      6.777531
  H      -0.594080      4.057014      4.319119
  H      -0.264725      3.628114      6.020080
  H      -0.595622      1.026470      2.118082
  H      -0.589170      2.770178      2.427908
  H      -1.159763      0.520704      4.431695
  H       0.192484      1.668803      4.515223
  H      -3.874302      0.420806      6.618808
  H      -3.018508      0.027975      5.126588
  H      -2.790001      2.607554      6.774396
  H      -1.591399      1.283229      6.756051
  C     -11.307564      2.010369      6.203325
  C     -10.234186      2.719202      7.019117
  O     -10.299898      3.923304      7.283763
  N      -9.199231      1.886353      7.428186
  C      -7.977669      2.214922      8.067774
  C      -7.020102      1.182431      8.219160
  C      -5.771448      1.452457      8.783943
  C      -5.476513      2.754026      9.194905
  F      -4.224094      3.009537      9.665962
  C      -6.409270      3.810214      9.059977
  C      -6.044895      5.239039      9.372671
  O      -5.353690      5.532955     10.347613
  C      -6.511933      6.305057      8.342466
  C      -6.147607      5.828369      6.954189
  C      -7.129340      5.365975      6.064082
  C      -6.739316      4.633316      4.946399
  N      -5.462388      4.406719      4.660245
  C      -4.484499      4.978736      5.430589
  C      -4.801240      5.675498      6.616902
  C      -7.669425      3.516156      8.502123
  C       1.314924     -3.751881      7.767216
  C       0.319385     -3.595047      6.641357
  O      -0.522438     -2.705167      6.626178
  N       0.452351     -4.548213      5.639464
  C      -0.262405     -4.684196      4.438599
  C       0.236357     -5.589048      3.470057
  C      -0.423499     -5.786346      2.260156
  C      -1.575493     -5.058839      2.008465
  F      -2.221140     -5.280904      0.829292
  C      -2.103660     -4.155893      2.947957
  C      -3.359704     -3.365887      2.738454
  O      -4.107063     -3.143015      3.689941
  C      -3.633787     -2.777866      1.346925
  C      -3.972838     -1.309231      1.500402
  C      -5.306983     -0.855627      1.514651
  C      -5.562111      0.472466      1.893420
  N      -4.589456      1.338813      2.199814
  C      -3.270240      0.928251      2.102786
  C      -2.939293     -0.410132      1.760729
  C      -1.439779     -3.985251      4.174906
  C      -6.405568     -7.167199     12.613383
  C      -6.682673     -7.371586     11.134750
  O      -6.866856     -8.479882     10.631424
  N      -6.708436     -6.200099     10.416577
  C      -6.928781     -6.006422      9.042829
  C      -7.173101     -7.056769      8.134687
  C      -7.376542     -6.761981      6.791557
  C      -7.338783     -5.447454      6.347062
  F      -7.547493     -5.239395      5.021693
  C      -7.097944     -4.376373      7.219429
  C      -7.015302     -2.916817      6.858948
  O      -6.770881     -2.099533      7.736235
  C      -7.216130     -2.515146      5.421622
  C      -7.082752     -1.043932      5.144958
  C      -8.176808     -0.270008      4.724893
  C      -7.926444      1.050941      4.356895
  N      -6.737346      1.649801      4.410734
  C      -5.677131      0.934147      4.890212
  C      -5.835576     -0.436331      5.238029
  C      -6.897493     -4.696362      8.568690
  H     -10.879173      1.600674      5.270240
  H     -11.734489      1.173826      6.769632
  H     -12.109570      2.725661      5.953747
  H      -9.229635      0.933300      7.066458
  H      -7.211335      0.163129      7.865124
  H      -5.013271      0.658425      8.874660
  H      -6.014532      7.251775      8.613032
  H      -7.600855      6.450809      8.430251
  H      -8.186049      5.487331      6.293391
  H      -7.469616      4.152995      4.293470
  H      -4.015171      6.025253      7.286521
  H      -8.420192      4.306552      8.379117
  H       2.345380     -3.635796      7.383963
  H       1.120562     -2.982323      8.532656
  H       1.223685     -4.750180      8.226801
  H       1.213674     -5.207979      5.750679
  H       1.149783     -6.147512      3.670112
  H      -0.057129     -6.498583      1.512252
  H      -2.764483     -2.912162      0.698346
  H      -4.473744     -3.339099      0.902988
  H      -6.133924     -1.536029      1.309921
  H      -6.588804      0.849469      1.998213
  H      -1.900637     -0.751975      1.776023
  H      -1.842972     -3.286310      4.911903
  H      -6.408638     -8.140578     13.108903
  H      -5.426868     -6.686418     12.765849
  H      -7.174048     -6.523513     13.070256
  H      -6.543702     -5.347027     10.948882
  H      -7.199874     -8.081723      8.489479
  H      -7.566829     -7.557210      6.069805
  H      -8.188053     -2.904171      5.092691
  H      -6.466606     -3.067507      4.837635
  H      -9.174981     -0.697864      4.618395
  H      -8.748944      1.671266      3.975446
  H      -4.973176     -1.044877      5.495004
  H      -6.705457     -3.860945      9.247463
  N      -4.313063      4.118386      2.105146
  N      -4.920968      4.382969      0.949284
  H      -5.860946      4.041227      0.829030
  H      -4.683867      5.283238      0.486772
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.672177700285
  N      -3.288843      4.640942      4.923174
  Mo     -3.938263      3.162861      3.532025
  N      -4.502122      1.574389      4.927795
  C      -3.479167      0.859188      5.680171
  C      -2.383355      1.799884      6.145629
  N      -1.748493      2.447346      4.993064
  C      -1.077337      3.716005      5.286677
  C      -2.090839      4.764499      5.729761
  C      -0.870196      1.545008      4.228514
  C      -1.054624      1.828285      2.732918
  N      -2.465646      1.955377      2.475947
  H      -1.628245      5.761454      5.636907
  H      -2.328749      4.639411      6.801712
  H      -0.589462      4.038810      4.355913
  H      -0.283188      3.608697      6.059337
  H      -0.575752      1.034163      2.133491
  H      -0.556885      2.774729      2.457269
  H      -1.173895      0.512058      4.427593
  H       0.188122      1.649039      4.544183
  H      -3.929077      0.395158      6.572895
  H      -3.041436      0.024695      5.094702
  H      -2.834750      2.576528      6.777536
  H      -1.646832      1.244252      6.762839
  C     -11.203999      2.014401      6.297409
  C     -10.147103      2.711219      7.107247
  O     -10.197796      3.901876      7.398505
  N      -9.142151      1.886024      7.475270
  C      -7.941117      2.214785      8.092938
  C      -7.002370      1.201396      8.218992
  C      -5.767368      1.480696      8.760021
  C      -5.469703      2.775645      9.169730
  F      -4.240368      3.043277      9.603292
  C      -6.382598      3.808817      9.066667
  C      -6.034600      5.232815      9.372823
  O      -5.342688      5.523930     10.314608
  C      -6.529812      6.291917      8.349289
  C      -6.174409      5.812596      6.958282
  C      -7.154213      5.350490      6.062835
  C      -6.758830      4.633171      4.942913
  N      -5.476980      4.410094      4.661291
  C      -4.500013      4.970763      5.437234
  C      -4.824808      5.660556      6.625285
  C      -7.629221      3.503411      8.532561
  C       1.100014     -3.772546      7.886596
  C       0.149871     -3.615567      6.715357
  O      -0.674029     -2.714540      6.642667
  N       0.304329     -4.580543      5.741668
  C      -0.365411     -4.720784      4.511580
  C       0.151666     -5.643835      3.586151
  C      -0.467304     -5.838103      2.348923
  C      -1.594588     -5.090779      2.026542
  F      -2.199840     -5.317391      0.826455
  C      -2.141765     -4.170649      2.922058
  C      -3.379895     -3.358265      2.662245
  O      -4.148791     -3.132673      3.590716
  C      -3.620172     -2.746757      1.267409
  C      -3.961907     -1.281484      1.433689
  C      -5.293936     -0.832302      1.431333
  C      -5.551699      0.493832      1.827614
  N      -4.584581      1.359360      2.161310
  C      -3.266641      0.950433      2.078510
  C      -2.936968     -0.384576      1.724520
  C      -1.520909     -4.005694      4.177395
  C      -6.244038     -7.119990     12.617329
  C      -6.528886     -7.345882     11.131330
  O      -6.690047     -8.468293     10.629723
  N      -6.595648     -6.177088     10.400578
  C      -6.837888     -5.995635      9.015207
  C      -7.064936     -7.059350      8.103665
  C      -7.290971     -6.774862      6.748308
  C      -7.289552     -5.454773      6.297858
  F      -7.510652     -5.254774      4.965027
  C      -7.066741     -4.371577      7.172647
  C      -7.015632     -2.905864      6.805614
  O      -6.774245     -2.073653      7.692619
  C      -7.227804     -2.502788      5.358014
  C      -7.107216     -1.033058      5.082771
  C      -8.206765     -0.264430      4.652603
  C      -7.951120      1.059682      4.275271
  N      -6.760810      1.659650      4.339607
  C      -5.704697      0.944330      4.836263
  C      -5.862199     -0.419807      5.184870
  C      -6.846154     -4.683750      8.532328
  H     -10.778425      1.647907      5.362326
  H     -11.632362      1.146005      6.844172
  H     -11.987038      2.722454      6.073795
  H      -9.176573      0.948406      7.098363
  H      -7.201896      0.193535      7.855643
  H      -5.038477      0.693947      8.819416
  H      -6.038127      7.243218      8.601411
  H      -7.617309      6.427548      8.456288
  H      -8.214751      5.468492      6.289829
  H      -7.484441      4.155991      4.283299
  H      -4.038626      6.005214      7.301100
  H      -8.365561      4.274174      8.434107
  H       2.152846     -3.685810      7.552425
  H       0.894664     -2.992327      8.623154
  H       0.966001     -4.754477      8.358003
  H       1.049592     -5.247711      5.902856
  H       1.046954     -6.218950      3.841475
  H      -0.087616     -6.565856      1.634256
  H      -2.737884     -2.874902      0.632089
  H      -4.453473     -3.299135      0.796003
  H      -6.116268     -1.511692      1.199256
  H      -6.578146      0.869554      1.915428
  H      -1.898810     -0.725260      1.751732
  H      -1.942347     -3.298488      4.884632
  H      -6.214519     -8.092826     13.123916
  H      -5.273767     -6.611618     12.763345
  H      -7.032811     -6.487846     13.076899
  H      -6.449159     -5.315177     10.932112
  H      -7.060027     -8.086539      8.466701
  H      -7.466614     -7.580607      6.024521
  H      -8.199036     -2.895856      5.022681
  H      -6.473660     -3.054561      4.770625
  H      -9.205746     -0.697279      4.543179
  H      -8.772212      1.679954      3.882822
  H      -4.995729     -1.025834      5.463693
  H      -6.666711     -3.838456      9.213770
  N      -4.302095      4.135755      2.107313
  N      -4.911821      4.407805      0.942163
  H      -5.854617      4.067253      0.845944
  H      -4.681219      5.340267      0.546630
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.675790555646
  N      -3.300887      4.653575      4.918734
  Mo     -3.940731      3.171048      3.524901
  N      -4.487992      1.591273      4.941085
  C      -3.458283      0.883054      5.696680
  C      -2.363636      1.829566      6.151540
  N      -1.740835      2.476198      4.992125
  C      -1.086469      3.752910      5.280970
  C      -2.109301      4.789311      5.724262
  C      -0.868791      1.577836      4.225269
  C      -1.064907      1.855406      2.733920
  N      -2.474130      1.978313      2.477436
  H      -1.656951      5.794646      5.627481
  H      -2.343120      4.660665      6.794829
  H      -0.602464      4.084845      4.349152
  H      -0.294328      3.648953      6.047300
  H      -0.589196      1.062912      2.132691
  H      -0.568446      2.803967      2.460222
  H      -1.169150      0.542811      4.430578
  H       0.187405      1.687322      4.535263
  H      -3.899224      0.423757      6.597855
  H      -3.020058      0.045995      5.114907
  H      -2.818324      2.605739      6.781630
  H      -1.617895      1.287620      6.766359
  C     -11.237428      1.913645      6.256310
  C     -10.188375      2.655989      7.061989
  O     -10.276590      3.858998      7.332331
  N      -9.152637      1.852269      7.454172
  C      -7.942714      2.208624      8.081213
  C      -6.979260      1.199817      8.223400
  C      -5.734503      1.492194      8.783092
  C      -5.448462      2.795065      9.192797
  F      -4.197847      3.066970      9.656583
  C      -6.384656      3.824419      9.066404
  C      -6.040465      5.251030      9.370552
  O      -5.359186      5.570909     10.321406
  C      -6.531562      6.290588      8.341580
  C      -6.177598      5.815373      6.952271
  C      -7.163513      5.349706      6.060515
  C      -6.766379      4.630405      4.937812
  N      -5.478271      4.415447      4.656989
  C      -4.507945      4.979390      5.430450
  C      -4.834061      5.669555      6.617972
  C      -7.642894      3.508266      8.515409
  C       1.316756     -3.821810      7.722714
  C       0.309737     -3.629767      6.603941
  O      -0.491577     -2.700788      6.562630
  N       0.390943     -4.601140      5.645432
  C      -0.336980     -4.726172      4.455859
  C       0.117700     -5.669776      3.538210
  C      -0.551003     -5.856178      2.340080
  C      -1.668085     -5.076767      2.045999
  F      -2.323094     -5.292188      0.879771
  C      -2.156766     -4.136340      2.934064
  C      -3.377971     -3.297731      2.688854
  O      -4.118075     -3.039996      3.614652
  C      -3.625693     -2.703830      1.301152
  C      -3.948687     -1.243995      1.452232
  C      -5.270700     -0.800633      1.446902
  C      -5.529691      0.501608      1.819056
  N      -4.574624      1.360515      2.151064
  C      -3.264287      0.971613      2.078154
  C      -2.932811     -0.351462      1.730782
  C      -1.486888     -3.978773      4.154227
  C      -6.486751     -7.131982     12.655478
  C      -6.677443     -7.357714     11.179750
  O      -6.774790     -8.475760     10.698076
  N      -6.730023     -6.187189     10.443055
  C      -6.896687     -6.004610      9.065640
  C      -7.053828     -7.066762      8.168107
  C      -7.214159     -6.786320      6.816985
  C      -7.217369     -5.469115      6.356729
  F      -7.373777     -5.274196      5.025659
  C      -7.058519     -4.383487      7.219460
  C      -7.017117     -2.921204      6.843611
  O      -6.820941     -2.089701      7.727065
  C      -7.200903     -2.514254      5.385308
  C      -7.083056     -1.040847      5.113129
  C      -8.182538     -0.278863      4.678992
  C      -7.935900      1.046193      4.305361
  N      -6.747463      1.648463      4.371478
  C      -5.685048      0.946697      4.865037
  C      -5.845345     -0.422310      5.218126
  C      -6.901830     -4.691373      8.576561
  H     -10.801447      1.525671      5.327600
  H     -11.645826      1.053245      6.816088
  H     -12.044633      2.608521      6.018034
  H      -9.165380      0.898151      7.086745
  H      -7.179025      0.185732      7.861168
  H      -4.983014      0.713131      8.863167
  H      -6.045206      7.235698      8.605289
  H      -7.619894      6.422054      8.435245
  H      -8.224129      5.460363      6.287225
  H      -7.492440      4.151053      4.282519
  H      -4.049381      6.016881      7.292518
  H      -8.393515      4.277386      8.404125
  H       2.343797     -3.778215      7.345599
  H       1.174298     -3.035648      8.450840
  H       1.185838     -4.792013      8.207530
  H       1.126813     -5.292294      5.782015
  H       1.006440     -6.268330      3.769343
  H      -0.218290     -6.599491      1.632084
  H      -2.747144     -2.860581      0.657494
  H      -4.468283     -3.246723      0.851444
  H      -6.087602     -1.476436      1.221776
  H      -6.543877      0.857950      1.892243
  H      -1.901081     -0.680817      1.763198
  H      -1.861878     -3.254091      4.856349
  H      -6.462295     -8.104554     13.165648
  H      -5.553904     -6.600339     12.845454
  H      -7.300178     -6.528997     13.061693
  H      -6.635154     -5.327771     10.963382
  H      -7.049619     -8.092678      8.537753
  H      -7.336668     -7.592930      6.103041
  H      -8.164995     -2.915033      5.035709
  H      -6.437232     -3.061742      4.800764
  H      -9.176748     -0.717336      4.566943
  H      -8.756903      1.660188      3.910210
  H      -4.978739     -1.026455      5.496245
  H      -6.775341     -3.845917      9.247615
  N      -4.286291      4.150146      2.095916
  N      -4.871200      4.415834      0.954475
  H      -5.826834      4.063930      0.825875
  H      -4.631255      5.296164      0.550811
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.675411626006
  N      -3.291997      4.628879      4.911039
  Mo     -3.931372      3.143792      3.529250
  N      -4.466529      1.565518      4.956104
  C      -3.435098      0.863015      5.708522
  C      -2.340058      1.814211      6.151714
  N      -1.729260      2.454503      4.989333
  C      -1.076297      3.731207      5.269586
  C      -2.099655      4.770973      5.712303
  C      -0.862531      1.554331      4.222145
  C      -1.066949      1.827598      2.728633
  N      -2.473724      1.948138      2.477300
  H      -1.648863      5.777439      5.608265
  H      -2.334747      4.648353      6.786136
  H      -0.600154      4.062654      4.334041
  H      -0.280363      3.631024      6.031281
  H      -0.592999      1.033429      2.128633
  H      -0.578247      2.774281      2.444244
  H      -1.160353      0.517003      4.433930
  H       0.195028      1.665518      4.523708
  H      -3.868492      0.406389      6.618058
  H      -3.004283      0.023935      5.124160
  H      -2.791514      2.592773      6.779976
  H      -1.591332      1.274259      6.764094
  C     -11.245689      1.911168      6.243180
  C     -10.194470      2.651534      7.053400
  O     -10.304871      3.851252      7.304397
  N      -9.127952      1.848797      7.470107
  C      -7.912874      2.201927      8.102253
  C      -6.936425      1.189863      8.256018
  C      -5.695014      1.474530      8.809917
  C      -5.418276      2.766370      9.209257
  F      -4.162854      3.032998      9.678167
  C      -6.369964      3.802800      9.069849
  C      -6.034747      5.235744      9.369017
  O      -5.347928      5.583043     10.353476
  C      -6.523980      6.271037      8.329562
  C      -6.158398      5.793849      6.948362
  C      -7.142688      5.322926      6.063507
  C      -6.747774      4.596078      4.942549
  N      -5.464725      4.381735      4.657459
  C      -4.492802      4.955153      5.428266
  C      -4.814451      5.649884      6.612324
  C      -7.624026      3.494386      8.521329
  C       1.261072     -3.745047      7.757592
  C       0.261776     -3.580132      6.628996
  O      -0.602817     -2.703409      6.637752
  N       0.425290     -4.511288      5.600044
  C      -0.277085     -4.641150      4.387751
  C       0.249065     -5.518325      3.396980
  C      -0.393743     -5.705231      2.175791
  C      -1.555331     -4.993123      1.931267
  F      -2.184253     -5.199540      0.735041
  C      -2.110649     -4.119416      2.890789
  C      -3.373897     -3.349752      2.680625
  O      -4.145103     -3.155920      3.628175
  C      -3.614508     -2.739634      1.291389
  C      -3.949458     -1.281377      1.453866
  C      -5.275987     -0.831251      1.456647
  C      -5.530166      0.474473      1.838481
  N      -4.566564      1.333365      2.164115
  C      -3.256348      0.938323      2.084192
  C      -2.923398     -0.388110      1.735244
  C      -1.466060     -3.962043      4.131540
  C      -6.521359     -7.103659     12.686421
  C      -6.773325     -7.325980     11.202017
  O      -6.949071     -8.437344     10.709046
  N      -6.784329     -6.161072     10.471163
  C      -6.975608     -5.983142      9.092901
  C      -7.197978     -7.043273      8.194790
  C      -7.370199     -6.769194      6.845634
  C      -7.326462     -5.463861      6.383705
  F      -7.507634     -5.275031      5.049273
  C      -7.110228     -4.380604      7.245798
  C      -7.031393     -2.929896      6.865693
  O      -6.824367     -2.103446      7.733501
  C      -7.212247     -2.536700      5.413647
  C      -7.075574     -1.064356      5.138980
  C      -8.163065     -0.294885      4.709297
  C      -7.911537      1.023290      4.336017
  N      -6.724377      1.622192      4.395720
  C      -5.666885      0.916573      4.885450
  C      -5.835187     -0.455208      5.240552
  C      -6.937602     -4.679478      8.603481
  H     -10.809633      1.518170      5.310054
  H     -11.638843      1.065958      6.807802
  H     -12.069717      2.605661      5.994103
  H      -9.131610      0.894569      7.108935
  H      -7.119649      0.179883      7.908111
  H      -4.923632      0.696822      8.900678
  H      -6.044394      7.225388      8.591912
  H      -7.617550      6.393979      8.417254
  H      -8.200374      5.432729      6.293053
  H      -7.475601      4.111430      4.290675
  H      -4.030885      6.002444      7.281064
  H      -8.382063      4.270837      8.401911
  H       2.286937     -3.599540      7.379078
  H       1.050784     -2.994066      8.544188
  H       1.190646     -4.761365      8.196929
  H       1.203896     -5.156898      5.701202
  H       1.170852     -6.062302      3.591021
  H      -0.005174     -6.396352      1.410479
  H      -2.727800     -2.862280      0.658303
  H      -4.441000     -3.294426      0.822941
  H      -6.099859     -1.504925      1.232263
  H      -6.547219      0.840817      1.922175
  H      -1.888706     -0.723717      1.760702
  H      -1.893535     -3.289918      4.886686
  H      -6.535407     -8.069629     13.192291
  H      -5.539500     -6.623440     12.851419
  H      -7.296285     -6.452790     13.125274
  H      -6.630112     -5.302787     10.997505
  H      -7.230431     -8.061767      8.563674
  H      -7.542320     -7.574615      6.130994
  H      -8.187027     -2.927775      5.074701
  H      -6.456902     -3.093726      4.827358
  H      -9.157891     -0.724376      4.601610
  H      -8.728679      1.638648      3.944802
  H      -4.980128     -1.060822      5.513932
  H      -6.763427     -3.835463      9.274176
  N      -4.301781      4.116573      2.090824
  N      -4.906080      4.375996      0.946228
  H      -5.872027      4.030541      0.838560
  H      -4.687139      5.274052      0.519910
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.674877787660
  N      -3.276620      4.646055      4.900846
  Mo     -3.932092      3.162469      3.519577
  N      -4.467516      1.595930      4.948590
  C      -3.434136      0.887889      5.692491
  C      -2.331920      1.833261      6.135321
  N      -1.717630      2.470551      4.972206
  C      -1.057302      3.747831      5.245315
  C      -2.077409      4.792001      5.694228
  C      -0.857131      1.562565      4.202755
  C      -1.066936      1.830420      2.709834
  N      -2.474473      1.955597      2.465123
  H      -1.632609      5.796615      5.586652
  H      -2.303214      4.672209      6.770755
  H      -0.586732      4.071926      4.306478
  H      -0.254498      3.649077      6.006358
  H      -0.599294      1.031620      2.109664
  H      -0.575947      2.772237      2.420489
  H      -1.158323      0.530983      4.417298
  H       0.202307      1.668146      4.500568
  H      -3.868726      0.431937      6.600000
  H      -3.008510      0.046647      5.106663
  H      -2.775405      2.616033      6.765388
  H      -1.585725      1.286791      6.746600
  C     -11.235655      1.869054      6.287017
  C     -10.163074      2.615078      7.095504
  O     -10.227098      3.817267      7.373370
  N      -9.122387      1.815244      7.482405
  C      -7.904504      2.187837      8.099430
  C      -6.928278      1.186265      8.246172
  C      -5.675824      1.500844      8.793014
  C      -5.397719      2.815965      9.185468
  F      -4.138049      3.113329      9.637309
  C      -6.354061      3.841097      9.056311
  C      -6.010679      5.272498      9.350142
  O      -5.319757      5.584799     10.299147
  C      -6.500631      6.314768      8.326509
  C      -6.136355      5.835029      6.941900
  C      -7.119719      5.365245      6.061744
  C      -6.732546      4.632933      4.945675
  N      -5.457489      4.410557      4.654448
  C      -4.478097      4.980967      5.420350
  C      -4.791723      5.685159      6.601973
  C      -7.615993      3.501801      8.518910
  C       1.093048     -3.689188      7.850202
  C       0.133966     -3.562621      6.687948
  O      -0.716308     -2.686320      6.617648
  N       0.312480     -4.526443      5.719042
  C      -0.360116     -4.681551      4.496918
  C       0.167011     -5.599247      3.567118
  C      -0.455216     -5.803379      2.339957
  C      -1.593864     -5.073227      2.029097
  F      -2.203179     -5.302189      0.833293
  C      -2.149137     -4.159843      2.929979
  C      -3.394580     -3.362611      2.676449
  O      -4.160210     -3.139454      3.605226
  C      -3.642229     -2.767349      1.285544
  C      -3.986663     -1.298197      1.438633
  C      -5.330941     -0.831415      1.442039
  C      -5.572258      0.501294      1.830974
  N      -4.584478      1.360075      2.158103
  C      -3.267885      0.945234      2.072188
  C      -2.940089     -0.399536      1.719966
  C      -1.525169     -3.984951      4.174440
  C      -6.419403     -7.200799     12.608910
  C      -6.663199     -7.400263     11.116463
  O      -6.827798     -8.510682     10.590154
  N      -6.692781     -6.220832     10.410142
  C      -6.895291     -6.020618      9.028100
  C      -7.112902     -7.072239      8.098757
  C      -7.301202     -6.773319      6.747730
  C      -7.276707     -5.454414      6.315312
  F      -7.468719     -5.237760      4.980388
  C      -7.065559     -4.382679      7.208298
  C      -7.004837     -2.920794      6.855862
  O      -6.788826     -2.100875      7.744509
  C      -7.198372     -2.511613      5.408716
  C      -7.068365     -1.037760      5.142187
  C      -8.163920     -0.274004      4.714347
  C      -7.917412      1.043782      4.338260
  N      -6.731567      1.649165      4.392919
  C      -5.670087      0.947170      4.883234
  C      -5.825639     -0.420792      5.240159
  C      -6.878218     -4.705786      8.565813
  H     -10.799995      1.474191      5.338518
  H     -11.657332      1.012760      6.849560
  H     -12.041798      2.561895      6.055605
  H      -9.147239      0.859085      7.118653
  H      -7.119418      0.163091      7.897325
  H      -4.895539      0.729250      8.886969
  H      -6.017640      7.262004      8.586679
  H      -7.586643      6.446309      8.423030
  H      -8.175493      5.478158      6.294610
  H      -7.464354      4.148634      4.298365
  H      -4.005511      6.036079      7.267471
  H      -8.387981      4.267522      8.398903
  H       2.137230     -3.580536      7.513984
  H       0.867947     -2.908407      8.579745
  H       0.992742     -4.668418      8.328516
  H       1.075615     -5.174630      5.878461
  H       1.069701     -6.158937      3.812997
  H      -0.067252     -6.525558      1.624114
  H      -2.757083     -2.895445      0.652514
  H      -4.469921     -3.331518      0.827444
  H      -6.172400     -1.503196      1.217994
  H      -6.605012      0.896301      1.920203
  H      -1.896538     -0.749570      1.744638
  H      -1.955293     -3.284155      4.882958
  H      -6.418484     -8.177950     13.097487
  H      -5.450114     -6.707304     12.789566
  H      -7.207421     -6.560960     13.054227
  H      -6.549693     -5.364775     10.959119
  H      -7.129691     -8.100176      8.445544
  H      -7.469070     -7.570210      6.011521
  H      -8.171092     -2.898701      5.065752
  H      -6.445945     -3.068182      4.822207
  H      -9.159554     -0.709593      4.609502
  H      -8.740729      1.655018      3.947595
  H      -4.963211     -1.017574      5.514880
  H      -6.709244     -3.868386      9.258414
  N      -4.306417      4.141390      2.076690
  N      -4.930089      4.408347      0.913991
  H      -5.881163      4.111678      0.869841
  H      -4.728324      5.336122      0.468375
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.675779986108
  N      -3.297318      4.640075      4.902401
  Mo     -3.943196      3.158209      3.504361
  N      -4.489354      1.590987      4.932541
  C      -3.458331      0.881219      5.688196
  C      -2.360714      1.823708      6.140832
  N      -1.734963      2.465952      4.978818
  C      -1.081220      3.746792      5.259912
  C      -2.104928      4.783082      5.704057
  C      -0.870166      1.559811      4.209352
  C      -1.067922      1.833435      2.717585
  N      -2.476575      1.962364      2.461399
  H      -1.658479      5.789579      5.603962
  H      -2.334985      4.654317      6.777525
  H      -0.602242      4.076903      4.325207
  H      -0.284108      3.647832      6.027130
  H      -0.597143      1.035115      2.117145
  H      -0.566134      2.778685      2.439653
  H      -1.175857      0.527239      4.418911
  H       0.189042      1.661757      4.514038
  H      -3.897385      0.426679      6.591552
  H      -3.023044      0.041046      5.107629
  H      -2.812753      2.604002      6.770797
  H      -1.616975      1.278891      6.758465
  C     -11.122208      1.863313      6.378903
  C     -10.090768      2.615673      7.159801
  O     -10.184176      3.817338      7.403718
  N      -9.059081      1.820905      7.553305
  C      -7.868042      2.194735      8.145882
  C      -6.900940      1.198655      8.286948
  C      -5.670081      1.515278      8.808273
  C      -5.402726      2.832222      9.184464
  F      -4.171339      3.119831      9.603780
  C      -6.341341      3.849285      9.062431
  C      -6.009542      5.278725      9.343142
  O      -5.321452      5.599973     10.268915
  C      -6.521343      6.307660      8.315700
  C      -6.175561      5.822045      6.927459
  C      -7.164555      5.348174      6.040086
  C      -6.768532      4.621071      4.920762
  N      -5.479765      4.405285      4.639913
  C      -4.506590      4.972341      5.410699
  C      -4.830367      5.674409      6.592916
  C      -7.588199      3.509910      8.545898
  C       1.081191     -3.724751      7.840065
  C       0.120177     -3.578498      6.675856
  O      -0.728944     -2.695262      6.617103
  N       0.297434     -4.534726      5.697044
  C      -0.372335     -4.681948      4.470422
  C       0.159045     -5.593343      3.542136
  C      -0.456333     -5.791483      2.309445
  C      -1.595004     -5.056573      1.992664
  F      -2.191013     -5.280122      0.790192
  C      -2.158009     -4.149483      2.889945
  C      -3.398607     -3.345159      2.625901
  O      -4.170105     -3.121620      3.546274
  C      -3.631066     -2.732016      1.237235
  C      -3.963051     -1.267894      1.404380
  C      -5.296029     -0.812910      1.401033
  C      -5.550306      0.502299      1.789763
  N      -4.581258      1.357257      2.131659
  C      -3.269048      0.956402      2.057466
  C      -2.939212     -0.375591      1.697518
  C      -1.540901     -3.982507      4.141968
  C      -6.532128     -7.155465     12.630368
  C      -6.701526     -7.380659     11.155823
  O      -6.781510     -8.501382     10.668633
  N      -6.753976     -6.207032     10.424991
  C      -6.903851     -6.020137      9.049035
  C      -7.042450     -7.081791      8.143675
  C      -7.186265     -6.797106      6.794804
  C      -7.191241     -5.476585      6.345140
  F      -7.330185     -5.276705      5.018311
  C      -7.051381     -4.391916      7.215390
  C      -7.017008     -2.926723      6.848652
  O      -6.841917     -2.092022      7.737034
  C      -7.183201     -2.519237      5.395262
  C      -7.071800     -1.047798      5.121003
  C      -8.177086     -0.294241      4.678145
  C      -7.936936      1.033341      4.301099
  N      -6.749256      1.640071      4.364609
  C      -5.683904      0.944344      4.861664
  C      -5.837792     -0.421037      5.226035
  C      -6.911538     -4.704243      8.568955
  H     -10.686768      1.456682      5.473133
  H     -11.511186      1.019418      6.951188
  H     -11.936038      2.551966      6.121598
  H      -9.063296      0.868696      7.211271
  H      -7.093444      0.174660      7.946801
  H      -4.912293      0.746516      8.886503
  H      -6.035768      7.260087      8.564928
  H      -7.608525      6.433635      8.420982
  H      -8.226293      5.457307      6.267329
  H      -7.494082      4.137746      4.266298
  H      -4.043623      6.027472      7.264926
  H      -8.348294      4.270363      8.431659
  H       2.127026     -3.614813      7.502520
  H       0.859736     -2.952209      8.581007
  H       0.979618     -4.713886      8.307650
  H       1.060148     -5.186692      5.851155
  H       1.064625     -6.156166      3.791066
  H      -0.062944     -6.509927      1.592118
  H      -2.743433     -2.870787      0.605682
  H      -4.465137     -3.278364      0.764222
  H      -6.120960     -1.484129      1.166370
  H      -6.574319      0.875643      1.866874
  H      -1.901846     -0.712248      1.728360
  H      -1.975474     -3.285959      4.849727
  H      -6.506524     -8.128611     13.138147
  H      -5.608844     -6.613363     12.833297
  H      -7.353394     -6.560096     13.025490
  H      -6.673761     -5.347878     10.948746
  H      -7.036817     -8.109943      8.506063
  H      -7.293737     -7.602719      6.076469
  H      -8.137960     -2.922822      5.035910
  H      -6.418492     -3.060090      4.824569
  H      -9.169558     -0.740608      4.567036
  H      -8.761775      1.641770      3.900124
  H      -4.966815     -1.019531      5.513318
  H      -6.800188     -3.859242      9.244613
  N      -4.290009      4.138733      2.078587
  N      -4.885631      4.410689      0.932119
  H      -5.845766      4.091469      0.850932
  H      -4.664029      5.319130      0.529041
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.674578101757
  N      -3.307204      4.627013      4.910344
  Mo     -3.937151      3.145551      3.517912
  N      -4.474813      1.581915      4.949046
  C      -3.447032      0.877500      5.708116
  C      -2.352116      1.827174      6.158315
  N      -1.729955      2.468254      4.998830
  C      -1.084979      3.748407      5.277449
  C      -2.116887      4.779277      5.714858
  C      -0.862874      1.567484      4.235017
  C      -1.061580      1.838815      2.741121
  N      -2.468903      1.960782      2.482217
  H      -1.674126      5.789538      5.611462
  H      -2.352940      4.653406      6.785607
  H      -0.609103      4.081657      4.343486
  H      -0.291409      3.654123      6.039938
  H      -0.587588      1.042269      2.143819
  H      -0.566889      2.785100      2.459190
  H      -1.163749      0.532234      4.447615
  H       0.194921      1.675704      4.540829
  H      -3.886636      0.421215      6.612420
  H      -3.013307      0.039909      5.128349
  H      -2.807228      2.605827      6.781789
  H      -1.608731      1.288282      6.776306
  C     -11.177934      1.822882      6.275987
  C     -10.138926      2.581771      7.088785
  O     -10.265608      3.775362      7.344583
  N      -9.069194      1.806387      7.503141
  C      -7.861725      2.189506      8.136971
  C      -6.872814      1.204460      8.291326
  C      -5.637851      1.521636      8.838737
  C      -5.382477      2.822732      9.228350
  F      -4.137604      3.118465      9.679638
  C      -6.344216      3.830202      9.089535
  C      -6.037398      5.272838      9.366837
  O      -5.362227      5.653269     10.344970
  C      -6.548344      6.284751      8.312526
  C      -6.181553      5.800119      6.930499
  C      -7.164532      5.316952      6.046210
  C      -6.764209      4.587365      4.929780
  N      -5.476440      4.378959      4.648756
  C      -4.510524      4.955439      5.419110
  C      -4.837296      5.660622      6.596987
  C      -7.592166      3.488916      8.550343
  C       1.199848     -3.785195      7.757984
  C       0.208722     -3.605146      6.625724
  O      -0.625975     -2.704022      6.598188
  N       0.345592     -4.553332      5.639758
  C      -0.356047     -4.679537      4.436354
  C       0.145624     -5.586577      3.495920
  C      -0.492344     -5.767380      2.280192
  C      -1.627220     -5.017418      1.994971
  F      -2.249634     -5.220411      0.805831
  C      -2.163059     -4.116159      2.907110
  C      -3.398132     -3.309069      2.656635
  O      -4.168408     -3.081401      3.571111
  C      -3.613452     -2.701288      1.273655
  C      -3.926211     -1.243448      1.438333
  C      -5.239423     -0.799519      1.430610
  C      -5.501990      0.489079      1.810887
  N      -4.556485      1.341353      2.150920
  C      -3.249729      0.953186      2.079825
  C      -2.915790     -0.360213      1.728731
  C      -1.523691     -3.964174      4.143268
  C      -6.469152     -7.101064     12.699628
  C      -6.707319     -7.332344     11.202609
  O      -6.842509     -8.449191     10.714625
  N      -6.753154     -6.167473     10.458493
  C      -6.946076     -5.990306      9.064507
  C      -7.137863     -7.051662      8.156104
  C      -7.314211     -6.775021      6.791189
  C      -7.299544     -5.462820      6.327627
  F      -7.478285     -5.272416      4.981507
  C      -7.111580     -4.377669      7.200553
  C      -7.055457     -2.919755      6.823844
  O      -6.868791     -2.084742      7.716268
  C      -7.215062     -2.520782      5.364899
  C      -7.081332     -1.048159      5.098860
  C      -8.167269     -0.280996      4.650175
  C      -7.912280      1.040789      4.281027
  N      -6.723463      1.636225      4.359233
  C      -5.671611      0.931937      4.866231
  C      -5.843383     -0.436764      5.220816
  C      -6.939228     -4.680638      8.571779
  H     -10.734739      1.446393      5.341295
  H     -11.569078      0.961434      6.844369
  H     -12.004436      2.498184      6.031294
  H      -9.058973      0.853737      7.144344
  H      -7.048478      0.189529      7.945483
  H      -4.859565      0.771555      8.927258
  H      -6.083142      7.249949      8.567875
  H      -7.644647      6.393059      8.397605
  H      -8.225304      5.418988      6.272762
  H      -7.488230      4.098647      4.279470
  H      -4.055541      6.021132      7.266070
  H      -8.355377      4.241484      8.428483
  H       2.228190     -3.694666      7.394288
  H       1.015245     -3.017787      8.507260
  H       1.094808     -4.776004      8.219454
  H       1.104816     -5.220552      5.767629
  H       1.048388     -6.160311      3.719695
  H      -0.122091     -6.481720      1.551016
  H      -2.721663     -2.849624      0.649892
  H      -4.450372     -3.233752      0.800109
  H      -6.048920     -1.468861      1.195681
  H      -6.509716      0.841072      1.879392
  H      -1.889458     -0.688078      1.763115
  H      -1.935478     -3.270840      4.864322
  H      -6.452688     -8.069043     13.214272
  H      -5.500223     -6.592061     12.869601
  H      -7.272704     -6.472025     13.135954
  H      -6.628110     -5.308125     10.985724
  H      -7.146021     -8.074679      8.526294
  H      -7.463265     -7.581583      6.068997
  H      -8.180402     -2.914495      5.005438
  H      -6.448964     -3.074694      4.787973
  H      -9.160040     -0.714586      4.528356
  H      -8.724698      1.656815      3.877434
  H      -4.987223     -1.042281      5.513559
  H      -6.787133     -3.834992      9.250404
  N      -4.294771      4.116377      2.093954
  N      -4.891856      4.372276      0.958004
  H      -5.872078      4.036181      0.862748
  H      -4.692922      5.265552      0.569026
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.675665423155
  N      -3.286852      4.621296      4.920718
  Mo     -3.931856      3.148813      3.523054
  N      -4.463105      1.573675      4.950359
  C      -3.428084      0.868623      5.693802
  C      -2.330909      1.814900      6.144148
  N      -1.715419      2.458355      4.988163
  C      -1.064843      3.736176      5.265784
  C      -2.091225      4.769674      5.716216
  C      -0.855178      1.558811      4.214452
  C      -1.061715      1.834578      2.721309
  N      -2.468821      1.958377      2.468902
  H      -1.648584      5.777664      5.616570
  H      -2.319365      4.640825      6.790729
  H      -0.593826      4.068085      4.329345
  H      -0.263986      3.641023      6.026505
  H      -0.592126      1.040406      2.119914
  H      -0.569333      2.777597      2.438323
  H      -1.156752      0.523756      4.423139
  H       0.205220      1.662658      4.513356
  H      -3.860495      0.407194      6.599328
  H      -2.997036      0.032871      5.105074
  H      -2.778060      2.590581      6.776582
  H      -1.585781      1.268326      6.754905
  C     -11.197055      1.780429      6.286530
  C     -10.145850      2.549750      7.085168
  O     -10.258512      3.752770      7.363199
  N      -9.067361      1.777270      7.476592
  C      -7.846230      2.172270      8.107491
  C      -6.844366      1.189531      8.258481
  C      -5.591952      1.515502      8.822751
  C      -5.335121      2.819568      9.224552
  F      -4.070542      3.132765      9.695254
  C      -6.315345      3.825545      9.086117
  C      -6.007434      5.267001      9.382740
  O      -5.319446      5.628738     10.352324
  C      -6.518300      6.283603      8.338449
  C      -6.152116      5.798206      6.957820
  C      -7.135429      5.319243      6.079063
  C      -6.744317      4.593901      4.959562
  N      -5.464971      4.380956      4.668741
  C      -4.489107      4.952642      5.436931
  C      -4.807423      5.655345      6.617670
  C      -7.576192      3.474778      8.533970
  C       1.037528     -3.718180      7.832438
  C       0.084573     -3.574092      6.657652
  O      -0.786913     -2.707952      6.612955
  N       0.296086     -4.509212      5.649348
  C      -0.360688     -4.648384      4.409092
  C       0.199859     -5.526390      3.446025
  C      -0.400633     -5.710797      2.197846
  C      -1.553157     -4.999060      1.901706
  F      -2.140598     -5.204718      0.683166
  C      -2.143535     -4.129130      2.836793
  C      -3.402040     -3.357765      2.591603
  O      -4.197000     -3.180404      3.522820
  C      -3.621236     -2.729188      1.202322
  C      -3.960515     -1.267795      1.385908
  C      -5.293564     -0.809726      1.390253
  C      -5.543422      0.503620      1.799766
  N      -4.570188      1.357579      2.146135
  C      -3.256997      0.951841      2.062189
  C      -2.926175     -0.377981      1.690345
  C      -1.541411     -3.973374      4.100952
  C      -6.578704     -7.076294     12.686490
  C      -6.769053     -7.304837     11.205283
  O      -6.892850     -8.421222     10.709216
  N      -6.792281     -6.141682     10.475255
  C      -6.943342     -5.971425      9.098329
  C      -7.103302     -7.040067      8.204702
  C      -7.240625     -6.774439      6.856108
  C      -7.222922     -5.469631      6.390916
  F      -7.364379     -5.287269      5.059058
  C      -7.068373     -4.379553      7.248628
  C      -7.022516     -2.929544      6.863696
  O      -6.863042     -2.096559      7.726636
  C      -7.178571     -2.542009      5.411836
  C      -7.056565     -1.069907      5.132359
  C      -8.149456     -0.313652      4.689017
  C      -7.905530      1.005505      4.313147
  N      -6.723080      1.615356      4.376612
  C      -5.661973      0.920239      4.875801
  C      -5.820554     -0.448067      5.239026
  C      -6.930470     -4.670026      8.605448
  H     -10.763581      1.405207      5.339512
  H     -11.581893      0.906134      6.848442
  H     -12.019260      2.454165      6.066059
  H      -9.063699      0.818253      7.110656
  H      -7.017248      0.172971      7.904799
  H      -4.803000      0.760188      8.915333
  H      -6.051618      7.246080      8.587595
  H      -7.610943      6.394135      8.431975
  H      -8.192682      5.424760      6.313059
  H      -7.472805      4.108487      4.310085
  H      -4.021794      6.011216      7.281955
  H      -8.352209      4.225291      8.417135
  H       2.080856     -3.573061      7.503523
  H       0.790819     -2.961818      8.593612
  H       0.952529     -4.724805      8.281636
  H       1.075742     -5.145540      5.792359
  H       1.114416     -6.070376      3.680594
  H       0.014476     -6.401937      1.454069
  H      -2.726891     -2.840276      0.580576
  H      -4.441936     -3.280851      0.712216
  H      -6.124391     -1.478649      1.147957
  H      -6.566873      0.884366      1.886649
  H      -1.887094     -0.721235      1.713485
  H      -1.999629     -3.305198      4.835943
  H      -6.580916     -8.041719     13.192928
  H      -5.626959     -6.561154     12.881926
  H      -7.381708     -6.449378     13.091624
  H      -6.684463     -5.276991     11.000510
  H      -7.115513     -8.057867      8.576739
  H      -7.363709     -7.586748      6.146240
  H      -8.140914     -2.945521      5.055656
  H      -6.408943     -3.091096      4.842356
  H      -9.141196     -0.753523      4.579106
  H      -8.727169      1.612147      3.914261
  H      -4.962051     -1.042405      5.528657
  H      -6.804961     -3.818894      9.271893
  N      -4.310319      4.136259      2.092042
  N      -4.938168      4.402856      0.936555
  H      -5.916787      4.083764      0.883813
  H      -4.750255      5.347030      0.544500
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.675446857013
  N      -3.287940      4.636631      4.884683
  Mo     -3.940056      3.152184      3.493230
  N      -4.490455      1.598715      4.933602
  C      -3.462644      0.888517      5.692018
  C      -2.357845      1.827661      6.138925
  N      -1.727988      2.458081      4.975302
  C      -1.070272      3.737511      5.245339
  C      -2.093282      4.783550      5.684690
  C      -0.870224      1.542450      4.210088
  C      -1.069093      1.809601      2.715530
  N      -2.476238      1.946111      2.459143
  H      -1.645844      5.789111      5.575664
  H      -2.324126      4.663081      6.761926
  H      -0.593674      4.058831      4.305483
  H      -0.270348      3.641422      6.011771
  H      -0.603843      1.003710      2.119855
  H      -0.563424      2.748663      2.428616
  H      -1.181409      0.513253      4.425802
  H       0.190534      1.638679      4.511827
  H      -3.904639      0.440961      6.600575
  H      -3.034387      0.040866      5.114188
  H      -2.805464      2.616357      6.763667
  H      -1.618107      1.280002      6.761128
  C     -11.106261      1.752841      6.400213
  C     -10.074510      2.547836      7.169232
  O     -10.197093      3.762000      7.373181
  N      -9.008505      1.776248      7.593580
  C      -7.813256      2.187507      8.178442
  C      -6.816284      1.201760      8.345587
  C      -5.581773      1.553346      8.852924
  C      -5.340189      2.892064      9.196583
  F      -4.096298      3.217083      9.617601
  C      -6.311771      3.900000      9.050290
  C      -5.986828      5.334190      9.307979
  O      -5.299665      5.650348     10.220920
  C      -6.502447      6.353770      8.280440
  C      -6.156702      5.853295      6.899119
  C      -7.144683      5.374916      6.021081
  C      -6.752565      4.634049      4.908625
  N      -5.470674      4.409541      4.625456
  C      -4.494741      4.979904      5.390542
  C      -4.813233      5.696905      6.564466
  C      -7.561382      3.527852      8.541919
  C       0.985299     -3.664318      7.894546
  C       0.038040     -3.540557      6.721941
  O      -0.835428     -2.681145      6.660240
  N       0.255805     -4.487371      5.738206
  C      -0.393896     -4.646215      4.504875
  C       0.172679     -5.543041      3.575295
  C      -0.420662     -5.751146      2.338166
  C      -1.570250     -5.042379      2.015638
  F      -2.144994     -5.272154      0.806758
  C      -2.167306     -4.150958      2.913753
  C      -3.420631     -3.371835      2.638651
  O      -4.212280     -3.164965      3.550059
  C      -3.640584     -2.761481      1.250390
  C      -3.979848     -1.296210      1.412520
  C      -5.323030     -0.830709      1.408791
  C      -5.567945      0.495944      1.796524
  N      -4.582209      1.349830      2.135141
  C      -3.269022      0.940239      2.059652
  C      -2.940409     -0.401265      1.704344
  C      -1.572239     -3.974148      4.170777
  C      -6.470981     -7.229494     12.589452
  C      -6.690897     -7.428082     11.094623
  O      -6.815940     -8.541676     10.564818
  N      -6.734026     -6.241290     10.394342
  C      -6.916170     -6.034952      9.013743
  C      -7.100736     -7.086474      8.078125
  C      -7.272912     -6.785481      6.726887
  C      -7.263169     -5.461913      6.301902
  F      -7.438795     -5.243641      4.967001
  C      -7.080103     -4.387939      7.202384
  C      -7.032789     -2.922493      6.856711
  O      -6.847079     -2.098185      7.753828
  C      -7.207598     -2.510808      5.404268
  C      -7.085059     -1.037684      5.133653
  C      -8.183059     -0.279988      4.693472
  C      -7.938742      1.040439      4.311779
  N      -6.751639      1.645043      4.367670
  C      -5.688926      0.949567      4.866516
  C      -5.847300     -0.415572      5.236040
  C      -6.910382     -4.714714      8.559679
  H     -10.659002      1.315093      5.496850
  H     -11.476190      0.930959      6.994678
  H     -11.949310      2.424570      6.117588
  H      -8.993860      0.809367      7.277200
  H      -6.991177      0.162512      8.036855
  H      -4.790139      0.795848      8.953945
  H      -6.019910      7.305942      8.518795
  H      -7.586317      6.479167      8.389568
  H      -8.202745      5.488947      6.250800
  H      -7.479870      4.147296      4.259398
  H      -4.026789      6.054144      7.229937
  H      -8.349492      4.281741      8.404585
  H       2.029322     -3.525189      7.569971
  H       0.730293     -2.898389      8.635793
  H       0.907908     -4.657041      8.356782
  H       1.034138     -5.118964      5.895904
  H       1.085904     -6.084397      3.828587
  H      -0.000201     -6.457500      1.622078
  H      -2.745439     -2.894954      0.629278
  H      -4.464002     -3.312621      0.774141
  H      -6.160188     -1.499154      1.175233
  H      -6.598193      0.884855      1.873620
  H      -1.898843     -0.746453      1.736429
  H      -2.034218     -3.290350      4.877470
  H      -6.453479     -8.211066     13.074688
  H      -5.517452     -6.717692     12.785577
  H      -7.279071     -6.612456     13.026844
  H      -6.617247     -5.386375     10.948470
  H      -7.107220     -8.117977      8.421060
  H      -7.417076     -7.582781      5.985243
  H      -8.175101     -2.904209      5.050306
  H      -6.449158     -3.061924      4.819700
  H      -9.176311     -0.721052      4.587046
  H      -8.761085      1.648883      3.912189
  H      -4.983322     -1.012553      5.523653
  H      -6.764948     -3.877481      9.258328
  N      -4.286090      4.138815      2.054625
  N      -4.888241      4.413935      0.901169
  H      -5.839964      4.128673      0.842316
  H      -4.686625      5.339793      0.507900
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.676262133200
  N      -3.313217      4.621088      4.901695
  Mo     -3.949113      3.144387      3.500426
  N      -4.484732      1.583493      4.931946
  C      -3.454672      0.877900      5.690986
  C      -2.360171      1.824741      6.144239
  N      -1.734577      2.467520      4.984550
  C      -1.089868      3.752038      5.260921
  C      -2.122707      4.779835      5.702903
  C      -0.870186      1.566092      4.214096
  C      -1.069213      1.838114      2.722744
  N      -2.475703      1.961949      2.464423
  H      -1.686052      5.790773      5.600654
  H      -2.354574      4.650813      6.775338
  H      -0.618672      4.086098      4.324723
  H      -0.290490      3.662029      6.023606
  H      -0.596995      1.040446      2.123430
  H      -0.571873      2.783304      2.442158
  H      -1.172672      0.533055      4.423069
  H       0.188343      1.670302      4.515667
  H      -3.893457      0.421738      6.594220
  H      -3.018843      0.040531      5.110117
  H      -2.815930      2.603700      6.771328
  H      -1.618215      1.282464      6.763953
  C     -11.056858      1.820906      6.407220
  C     -10.014682      2.563725      7.214356
  O     -10.100724      3.740027      7.499143
  N      -8.983873      1.788153      7.581076
  C      -7.795312      2.173630      8.181553
  C      -6.809609      1.202978      8.322392
  C      -5.582506      1.540281      8.849154
  C      -5.339362      2.853931      9.226217
  F      -4.111474      3.161866      9.647641
  C      -6.299924      3.849196      9.096605
  C      -6.011238      5.297942      9.356277
  O      -5.339975      5.684542     10.318926
  C      -6.547167      6.297602      8.301638
  C      -6.193791      5.800065      6.920274
  C      -7.180531      5.309823      6.040427
  C      -6.781695      4.579639      4.923715
  N      -5.492098      4.373143      4.640132
  C      -4.521719      4.950767      5.408798
  C      -4.847524      5.660871      6.584570
  C      -7.539294      3.484589      8.580896
  C       1.019988     -3.723254      7.835660
  C       0.069262     -3.576021      6.666346
  O      -0.781497     -2.696705      6.598446
  N       0.259350     -4.525318      5.693255
  C      -0.399930     -4.668702      4.465769
  C       0.145420     -5.568869      3.543071
  C      -0.452693     -5.759008      2.305603
  C      -1.590186     -5.026603      1.980891
  F      -2.168796     -5.239774      0.771916
  C      -2.169931     -4.133497      2.874547
  C      -3.410401     -3.338390      2.594630
  O      -4.198925     -3.125364      3.494695
  C      -3.617402     -2.717911      1.212363
  C      -3.941142     -1.256178      1.388747
  C      -5.269123     -0.805917      1.385592
  C      -5.531313      0.496597      1.781554
  N      -4.571480      1.348842      2.130610
  C      -3.259943      0.954568      2.055866
  C      -2.923937     -0.367945      1.690239
  C      -1.569852     -3.973754      4.131502
  C      -6.578287     -7.108764     12.669885
  C      -6.731732     -7.349754     11.186904
  O      -6.798704     -8.474858     10.707896
  N      -6.787889     -6.184695     10.440728
  C      -6.927558     -6.008607      9.051830
  C      -7.048292     -7.075100      8.143900
  C      -7.181533     -6.797718      6.782793
  C      -7.193378     -5.480164      6.323268
  F      -7.324673     -5.288361      4.984566
  C      -7.072423     -4.390686      7.195489
  C      -7.046856     -2.927399      6.820093
  O      -6.903952     -2.082120      7.718283
  C      -7.183373     -2.531986      5.358592
  C      -7.066387     -1.061322      5.083764
  C      -8.162183     -0.308715      4.620478
  C      -7.917106      1.017053      4.245315
  N      -6.731509      1.623284      4.328848
  C      -5.675396      0.929889      4.846754
  C      -5.834570     -0.434982      5.210527
  C      -6.943129     -4.695294      8.561556
  H     -10.617640      1.468448      5.462718
  H     -11.456310      0.940158      6.963627
  H     -11.871365      2.495320      6.182613
  H      -8.988866      0.847629      7.217104
  H      -6.984624      0.181068      7.983720
  H      -4.798686      0.795720      8.931929
  H      -6.084611      7.270636      8.536101
  H      -7.641082      6.399598      8.404414
  H      -8.242712      5.409204      6.269180
  H      -7.507733      4.088375      4.273859
  H      -4.062793      6.027079      7.251317
  H      -8.316861      4.227493      8.460242
  H       2.064454     -3.613962      7.510666
  H       0.790463     -2.953115      8.568749
  H       0.918270     -4.708620      8.302073
  H       1.025099     -5.173695      5.851545
  H       1.050545     -6.128765      3.797447
  H      -0.047636     -6.468241      1.590064
  H      -2.720273     -2.857765      0.594755
  H      -4.449252     -3.250679      0.725790
  H      -6.086442     -1.475278      1.143406
  H      -6.551527      0.860832      1.855582
  H      -1.889928     -0.699390      1.722028
  H      -2.016877     -3.288353      4.837857
  H      -6.551647     -8.075446     13.189077
  H      -5.654400     -6.559369     12.878082
  H      -7.413165     -6.516640     13.053743
  H      -6.719550     -5.322530     10.962022
  H      -7.037547     -8.101110      8.512203
  H      -7.275933     -7.606999      6.062330
  H      -8.132560     -2.937899      4.982994
  H      -6.406442     -3.074896      4.802240
  H      -9.152075     -0.755254      4.495533
  H      -8.734350      1.624846      3.831565
  H      -4.970529     -1.031103      5.517031
  H      -6.845725     -3.846601      9.238514
  N      -4.312622      4.123919      2.077648
  N      -4.921642      4.394134      0.930130
  H      -5.894338      4.085955      0.868061
  H      -4.732231      5.324859      0.560053
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.675943645489
  N      -3.294215      4.612617      4.921891
  Mo     -3.929914      3.146733      3.517430
  N      -4.464220      1.575861      4.942701
  C      -3.432528      0.869500      5.689351
  C      -2.336041      1.813732      6.147028
  N      -1.713339      2.458531      4.996111
  C      -1.069097      3.735704      5.275336
  C      -2.100663      4.763493      5.721006
  C      -0.852733      1.561193      4.225068
  C      -1.054603      1.841623      2.731817
  N      -2.462040      1.967107      2.472364
  H      -1.659783      5.774044      5.622552
  H      -2.332634      4.632484      6.791852
  H      -0.597219      4.070611      4.341456
  H      -0.272423      3.642750      6.034979
  H      -0.584296      1.048454      2.131194
  H      -0.558713      2.785761      2.452789
  H      -1.156274      0.524513      4.432424
  H       0.207571      1.663336      4.527269
  H      -3.867437      0.405952      6.590141
  H      -3.001816      0.037623      5.101467
  H      -2.786040      2.586563      6.776540
  H      -1.595898      1.266515      6.759851
  C     -11.131250      1.630045      6.293117
  C     -10.115513      2.455325      7.072534
  O     -10.296036      3.669749      7.320208
  N      -8.995536      1.720404      7.490926
  C      -7.785501      2.154523      8.124301
  C      -6.773814      1.193516      8.277517
  C      -5.536472      1.543588      8.834291
  C      -5.302684      2.847867      9.229378
  F      -4.052470      3.178513      9.689656
  C      -6.287700      3.830041      9.093555
  C      -6.003049      5.276522      9.386535
  O      -5.318307      5.665334     10.351192
  C      -6.527165      6.276700      8.334605
  C      -6.158244      5.792120      6.952843
  C      -7.141562      5.307399      6.073971
  C      -6.747426      4.582482      4.955270
  N      -5.464855      4.372943      4.666390
  C      -4.493999      4.945584      5.434531
  C      -4.814833      5.652362      6.612321
  C      -7.536505      3.459239      8.545633
  C       0.958189     -3.743889      7.850972
  C       0.017471     -3.585892      6.666073
  O      -0.844042     -2.712913      6.610212
  N       0.230251     -4.516699      5.663641
  C      -0.416788     -4.645403      4.418510
  C       0.146012     -5.518074      3.464849
  C      -0.441033     -5.689258      2.208501
  C      -1.585981     -4.966537      1.899360
  F      -2.159103     -5.157170      0.671575
  C      -2.181345     -4.104047      2.826572
  C      -3.429925     -3.326586      2.561575
  O      -4.237104     -3.147123      3.471097
  C      -3.618400     -2.688934      1.175738
  C      -3.933338     -1.228773      1.370124
  C      -5.249773     -0.776867      1.371008
  C      -5.507913      0.513705      1.781845
  N      -4.554741      1.359709      2.137626
  C      -3.245163      0.962147      2.057051
  C      -2.913165     -0.351904      1.681892
  C      -1.592519     -3.960732      4.098487
  C      -6.543046     -7.020623     12.721685
  C      -6.747852     -7.267837     11.235597
  O      -6.867130     -8.386827     10.759143
  N      -6.784205     -6.115094     10.484375
  C      -6.946420     -5.957571      9.097146
  C      -7.108410     -7.029123      8.207979
  C      -7.254514     -6.772132      6.849649
  C      -7.242871     -5.469877      6.372216
  F      -7.392936     -5.299009      5.033439
  C      -7.086732     -4.375672      7.225330
  C      -7.045764     -2.925453      6.835880
  O      -6.895663     -2.088516      7.712056
  C      -7.193756     -2.535826      5.378832
  C      -7.067557     -1.063027      5.103282
  C      -8.153900     -0.301807      4.653103
  C      -7.903436      1.019072      4.282185
  N      -6.718071      1.622092      4.355333
  C      -5.663015      0.922824      4.859506
  C      -5.831416     -0.445720      5.220088
  C      -6.940727     -4.658677      8.591170
  H     -10.686924      1.236269      5.371520
  H     -11.471798      0.761609      6.869783
  H     -11.986837      2.276338      6.057302
  H      -8.952074      0.748921      7.139645
  H      -6.931628      0.172544      7.928037
  H      -4.742861      0.812506      8.927024
  H      -6.072741      7.245282      8.584604
  H      -7.623173      6.373836      8.424584
  H      -8.200033      5.407040      6.308030
  H      -7.473247      4.096214      4.306972
  H      -4.030358      6.011430      7.276000
  H      -8.309541      4.190885      8.431705
  H       2.005333     -3.610216      7.534650
  H       0.713622     -2.989794      8.607114
  H       0.857086     -4.748852      8.297674
  H       1.004936     -5.159298      5.813675
  H       1.055439     -6.070234      3.708813
  H      -0.023220     -6.376397      1.468257
  H      -2.716566     -2.815052      0.565830
  H      -4.447215     -3.216905      0.670025
  H      -6.067476     -1.441588      1.120561
  H      -6.519246      0.877735      1.861099
  H      -1.882485     -0.688857      1.708651
  H      -2.053259     -3.297550      4.828872
  H      -6.536030     -7.980861     13.240697
  H      -5.583301     -6.502770     12.904224
  H      -7.349760     -6.392966     13.132463
  H      -6.676269     -5.249681     11.000050
  H      -7.115723     -8.044625      8.587960
  H      -7.379546     -7.587293      6.142563
  H      -8.156682     -2.937669      5.018464
  H      -6.421591     -3.083576      4.807841
  H      -9.145277     -0.738388      4.536797
  H      -8.719603      1.630189      3.880834
  H      -4.976882     -1.045310      5.517302
  H      -6.813218     -3.804749      9.254815
  N      -4.297768      4.132197      2.107241
  N      -4.914749      4.397054      0.976112
  H      -5.909169      4.087116      0.937048
  H      -4.742610      5.322704      0.608061
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.677934681541
  N      -3.293939      4.625215      4.905770
  Mo     -3.938370      3.143467      3.498445
  N      -4.490557      1.584946      4.942538
  C      -3.464579      0.879113      5.703917
  C      -2.364167      1.819629      6.154252
  N      -1.726674      2.448681      4.995267
  C      -1.075322      3.733286      5.263730
  C      -2.101166      4.775802      5.702134
  C      -0.867789      1.535438      4.229455
  C      -1.059348      1.803090      2.733605
  N      -2.463968      1.939756      2.470905
  H      -1.656179      5.782129      5.597630
  H      -2.329757      4.653914      6.778487
  H      -0.596442      4.052836      4.322913
  H      -0.276386      3.646539      6.034597
  H      -0.591358      0.996968      2.140462
  H      -0.551877      2.740215      2.448569
  H      -1.180236      0.504893      4.441348
  H       0.191969      1.628571      4.533520
  H      -3.909244      0.431362      6.611725
  H      -3.031592      0.030686      5.128945
  H      -2.811422      2.609792      6.777351
  H      -1.630217      1.270201      6.781083
  C     -11.104004      1.732277      6.373640
  C     -10.067352      2.502219      7.151795
  O     -10.201111      3.693858      7.367323
  N      -8.975113      1.748175      7.573446
  C      -7.763723      2.168601      8.177036
  C      -6.733595      1.201166      8.365855
  C      -5.489192      1.564306      8.898967
  C      -5.267521      2.891236      9.245505
  F      -4.015463      3.233036      9.692932
  C      -6.270147      3.880810      9.074646
  C      -5.989079      5.328499      9.335810
  O      -5.303549      5.696331     10.276513
  C      -6.528865      6.327875      8.290983
  C      -6.172907      5.829588      6.911550
  C      -7.157966      5.343608      6.032955
  C      -6.761803      4.611174      4.917528
  N      -5.477836      4.394532      4.637048
  C      -4.503198      4.969081      5.404069
  C      -4.826531      5.686177      6.577398
  C      -7.525272      3.494738      8.543059
  C       0.949585     -3.666910      7.844679
  C      -0.002528     -3.542833      6.679911
  O      -0.894748     -2.693922      6.635756
  N       0.234119     -4.475670      5.683197
  C      -0.409224     -4.631558      4.450938
  C       0.171830     -5.514510      3.517160
  C      -0.413429     -5.718603      2.280713
  C      -1.567970     -5.017273      1.961278
  F      -2.135849     -5.241988      0.752814
  C      -2.178629     -4.140313      2.862884
  C      -3.435425     -3.369990      2.586658
  O      -4.244916     -3.183755      3.490219
  C      -3.633753     -2.742889      1.204000
  C      -3.965587     -1.281651      1.385183
  C      -5.301271     -0.818131      1.381468
  C      -5.546878      0.497818      1.781624
  N      -4.567102      1.346205      2.134681
  C      -3.255922      0.937159      2.062295
  C      -2.927844     -0.396110      1.693428
  C      -1.593968     -3.969416      4.121177
  C      -6.573267     -7.166961     12.643010
  C      -6.744839     -7.373370     11.147314
  O      -6.838046     -8.490387     10.621582
  N      -6.789422     -6.190138     10.438507
  C      -6.932143     -5.998901      9.056761
  C      -7.063071     -7.063724      8.138575
  C      -7.195631     -6.782902      6.784894
  C      -7.200148     -5.464695      6.340472
  F      -7.337182     -5.265846      5.003578
  C      -7.072624     -4.377085      7.222618
  C      -7.050089     -2.918216      6.850052
  O      -6.931726     -2.075878      7.720210
  C      -7.181911     -2.528704      5.395354
  C      -7.072206     -1.057064      5.121480
  C      -8.168085     -0.309650      4.661024
  C      -7.925671      1.010527      4.278205
  N      -6.743429      1.621673      4.347911
  C      -5.683734      0.932991      4.864082
  C      -5.841288     -0.429065      5.240327
  C      -6.941529     -4.683774      8.583694
  H     -10.670293      1.345491      5.442696
  H     -11.468979      0.883937      6.968126
  H     -11.938934      2.394612      6.116603
  H      -8.951535      0.796609      7.255593
  H      -6.891676      0.169684      8.055982
  H      -4.686996      0.817123      9.010286
  H      -6.069407      7.297399      8.519828
  H      -7.619678      6.426317      8.398321
  H      -8.217093      5.448815      6.265493
  H      -7.483525      4.119964      4.263166
  H      -4.040942      6.047377      7.243108
  H      -8.326987      4.234411      8.391710
  H       1.987022     -3.510974      7.517303
  H       0.683843     -2.912312      8.595921
  H       0.890928     -4.667802      8.295272
  H       1.024218     -5.097859      5.831945
  H       1.089528     -6.049208      3.768633
  H       0.017137     -6.415967      1.562612
  H      -2.733657     -2.871307      0.590287
  H      -4.451641     -3.283253      0.708916
  H      -6.135677     -1.482833      1.134566
  H      -6.572451      0.883562      1.856741
  H      -1.888863     -0.742919      1.725446
  H      -2.068017     -3.296618      4.831310
  H      -6.552726     -8.148727     13.132375
  H      -5.638950     -6.638599     12.864317
  H      -7.399452     -6.555994     13.052795
  H      -6.705745     -5.328485     10.985867
  H      -7.057916     -8.091164      8.497426
  H      -7.298070     -7.592226      6.056258
  H      -8.129027     -2.938703      5.018746
  H      -6.403371     -3.073634      4.837412
  H      -9.157089     -0.756887      4.543876
  H      -8.746836      1.612586      3.865448
  H      -4.981105     -1.020779      5.547510
  H      -6.838344     -3.835480      9.269246
  N      -4.297388      4.134884      2.058170
  N      -4.916473      4.418911      0.894209
  H      -5.898113      4.119358      0.849927
  H      -4.732877      5.364532      0.531128
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.677053987451
  N      -3.303956      4.606884      4.891268
  Mo     -3.947299      3.138759      3.486914
  N      -4.485280      1.585170      4.927199
  C      -3.455493      0.876567      5.685991
  C      -2.353290      1.816815      6.137929
  N      -1.725064      2.452665      4.977969
  C      -1.078608      3.735874      5.247002
  C      -2.110656      4.767778      5.690132
  C      -0.868522      1.544524      4.207947
  C      -1.069470      1.818703      2.716273
  N      -2.476298      1.952544      2.456606
  H      -1.674436      5.779320      5.583354
  H      -2.340564      4.640860      6.765546
  H      -0.611658      4.067066      4.307988
  H      -0.275985      3.646068      6.006205
  H      -0.603852      1.017235      2.117115
  H      -0.565269      2.760044      2.434360
  H      -1.177438      0.513007      4.419349
  H       0.192547      1.641199      4.507493
  H      -3.895056      0.423697      6.592566
  H      -3.025100      0.035228      5.104392
  H      -2.805242      2.599820      6.764172
  H      -1.613480      1.270421      6.759309
  C     -10.990003      1.648443      6.467526
  C      -9.958431      2.462906      7.258255
  O     -10.076959      3.671985      7.516106
  N      -8.902409      1.714639      7.636708
  C      -7.721982      2.148017      8.216624
  C      -6.722035      1.187601      8.370295
  C      -5.499489      1.563853      8.874453
  C      -5.275560      2.906830      9.223172
  F      -4.042919      3.254296      9.632742
  C      -6.254516      3.891953      9.081675
  C      -5.960390      5.336620      9.324152
  O      -5.289484      5.686876     10.243819
  C      -6.505719      6.331145      8.284408
  C      -6.169833      5.819396      6.905861
  C      -7.159491      5.330861      6.035727
  C      -6.766949      4.590375      4.921959
  N      -5.483121      4.373690      4.632888
  C      -4.508973      4.948026      5.396678
  C      -4.828705      5.668054      6.566569
  C      -7.489318      3.491965      8.585323
  C       0.818446     -3.649079      7.932814
  C      -0.096260     -3.526816      6.730487
  O      -0.978340     -2.679535      6.650498
  N       0.164702     -4.458892      5.742281
  C      -0.448403     -4.614998      4.486734
  C       0.160876     -5.483764      3.554660
  C      -0.390722     -5.679869      2.290756
  C      -1.543286     -4.986969      1.947778
  F      -2.074325     -5.201765      0.710720
  C      -2.185278     -4.127639      2.850819
  C      -3.443858     -3.368312      2.554352
  O      -4.270629     -3.198081      3.449595
  C      -3.626695     -2.728442      1.169571
  C      -3.960399     -1.268260      1.356547
  C      -5.296667     -0.808236      1.352143
  C      -5.549944      0.503131      1.759993
  N      -4.575165      1.350234      2.119635
  C      -3.263984      0.948719      2.044219
  C      -2.932152     -0.380338      1.670308
  C      -1.630962     -3.963019      4.132760
  C      -6.576267     -7.114481     12.649410
  C      -6.734944     -7.351013     11.161531
  O      -6.802395     -8.475297     10.667293
  N      -6.794045     -6.184295     10.426493
  C      -6.936420     -6.006878      9.038469
  C      -7.058593     -7.073795      8.122266
  C      -7.195877     -6.796514      6.761941
  C      -7.211006     -5.481623      6.309287
  F      -7.350399     -5.287678      4.968619
  C      -7.087984     -4.392877      7.190828
  C      -7.068201     -2.932242      6.823345
  O      -6.937846     -2.094036      7.723537
  C      -7.196632     -2.536896      5.363216
  C      -7.073247     -1.064627      5.087758
  C      -8.165637     -0.311921      4.622547
  C      -7.919872      1.009549      4.244382
  N      -6.735312      1.617373      4.324299
  C      -5.678436      0.927722      4.844484
  C      -5.839452     -0.437841      5.213988
  C      -6.954402     -4.696049      8.556389
  H     -10.535959      1.270772      5.523555
  H     -11.370166      0.772161      7.032977
  H     -11.828647      2.301649      6.234648
  H      -8.886995      0.747155      7.291800
  H      -6.887192      0.146415      8.057887
  H      -4.695129      0.830881      8.972456
  H      -6.037412      7.297868      8.504850
  H      -7.591538      6.439096      8.404980
  H      -8.217608      5.436339      6.269006
  H      -7.497796      4.101104      4.278959
  H      -4.042324      6.034826      7.227228
  H      -8.284886      4.226632      8.449885
  H       1.870101     -3.493811      7.639949
  H       0.533772     -2.892891      8.672842
  H       0.738690     -4.647791      8.385679
  H       0.950144     -5.077289      5.913578
  H       1.077017     -6.011435      3.823114
  H       0.064779     -6.363559      1.569555
  H      -2.717987     -2.850341      0.567535
  H      -4.443470     -3.263334      0.662400
  H      -6.123122     -1.472483      1.100212
  H      -6.573960      0.881295      1.833021
  H      -1.895414     -0.718752      1.702207
  H      -2.127174     -3.305585      4.843254
  H      -6.547641     -8.080321     13.162457
  H      -5.648174     -6.564964     12.858615
  H      -7.413192     -6.523373     13.040404
  H      -6.724474     -5.320050     10.957562
  H      -7.046005     -8.098565      8.485249
  H      -7.292655     -7.605704      6.035504
  H      -8.149696     -2.939487      4.984135
  H      -6.420225     -3.085719      4.805778
  H      -9.155937     -0.757075      4.498934
  H      -8.735866      1.614976      3.827821
  H      -4.978811     -1.030620      5.524292
  H      -6.856594     -3.847120      9.239150
  N      -4.302039      4.133455      2.063847
  N      -4.915072      4.413769      0.918446
  H      -5.875105      4.136720      0.869282
  H      -4.736019      5.354878      0.567161
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.677699581220
  N      -3.307059      4.613714      4.918438
  Mo     -3.936614      3.158323      3.498513
  N      -4.480735      1.586463      4.911510
  C      -3.453242      0.877358      5.664904
  C      -2.360636      1.816192      6.138903
  N      -1.723602      2.463808      4.996018
  C      -1.081041      3.741803      5.280208
  C      -2.116461      4.767433      5.722721
  C      -0.858314      1.567811      4.225388
  C      -1.048539      1.852017      2.731893
  N      -2.454022      1.980239      2.463361
  H      -1.676809      5.777725      5.629653
  H      -2.353513      4.633633      6.794589
  H      -0.604841      4.077430      4.349068
  H      -0.285841      3.651069      6.045983
  H      -0.574757      1.058923      2.131978
  H      -0.548835      2.795707      2.457802
  H      -1.164724      0.532634      4.426117
  H       0.201732      1.665363      4.532712
  H      -3.895614      0.410185      6.559017
  H      -3.016852      0.049599      5.076685
  H      -2.814928      2.586401      6.770432
  H      -1.628056      1.262167      6.757540
  C     -10.980813      1.580396      6.424560
  C      -9.985811      2.410717      7.170880
  O     -10.162698      3.615755      7.408886
  N      -8.882551      1.683546      7.567075
  C      -7.701017      2.126714      8.165610
  C      -6.687442      1.181172      8.317112
  C      -5.467998      1.550657      8.855508
  C      -5.258331      2.867327      9.234014
  F      -4.032952      3.210857      9.671614
  C      -6.247428      3.838570      9.093947
  C      -5.999167      5.300326      9.370967
  O      -5.327593      5.717030     10.340429
  C      -6.559198      6.285396      8.311283
  C      -6.191137      5.791875      6.932492
  C      -7.171014      5.300918      6.050673
  C      -6.769723      4.581777      4.931784
  N      -5.483391      4.376481      4.648246
  C      -4.513894      4.949788      5.421751
  C      -4.842642      5.657515      6.596975
  C      -7.478796      3.444449      8.562593
  C       0.785782     -3.710250      7.926007
  C      -0.113948     -3.570118      6.705993
  O      -0.953526     -2.692089      6.582500
  N       0.107877     -4.522764      5.750901
  C      -0.509575     -4.665609      4.493442
  C       0.058611     -5.565014      3.589741
  C      -0.500971     -5.744616      2.322841
  C      -1.623394     -5.006819      1.954804
  F      -2.167824     -5.209697      0.721061
  C      -2.226072     -4.118721      2.832943
  C      -3.456339     -3.323141      2.518172
  O      -4.268960     -3.119820      3.394689
  C      -3.624463     -2.687996      1.133822
  C      -3.935696     -1.220541      1.325456
  C      -5.262097     -0.759498      1.322665
  C      -5.517702      0.542711      1.744015
  N      -4.551361      1.384364      2.113248
  C      -3.239338      0.978484      2.035826
  C      -2.908149     -0.343007      1.649395
  C      -1.664341     -3.966784      4.114192
  C      -6.524632     -6.996854     12.684925
  C      -6.695294     -7.266459     11.204189
  O      -6.779370     -8.397502     10.738215
  N      -6.748181     -6.120093     10.442798
  C      -6.895885     -5.970314      9.051489
  C      -7.026106     -7.048394      8.155281
  C      -7.163095     -6.792601      6.792322
  C      -7.174112     -5.486591      6.317274
  F      -7.312654     -5.316327      4.977341
  C      -7.049002     -4.387527      7.177283
  C      -7.034270     -2.930668      6.794246
  O      -6.903376     -2.087893      7.694459
  C      -7.180040     -2.536706      5.328464
  C      -7.065835     -1.063088      5.056399
  C      -8.159032     -0.308251      4.607143
  C      -7.914830      1.017144      4.235040
  N      -6.731511      1.626811      4.309576
  C      -5.674653      0.931257      4.815701
  C      -5.833569     -0.436070      5.174669
  C      -6.911509     -4.670287      8.546127
  H     -10.542584      1.186600      5.518876
  H     -11.285159      0.724263      7.006537
  H     -11.852424      2.217321      6.180414
  H      -8.832404      0.716474      7.226329
  H      -6.833159      0.154042      7.980340
  H      -4.664289      0.826332      8.948640
  H      -6.120090      7.273649      8.540608
  H      -7.658327      6.362034      8.413605
  H      -8.232797      5.395478      6.280575
  H      -7.493003      4.094505      4.278031
  H      -4.060378      6.020756      7.264417
  H      -8.266466      4.165802      8.444755
  H       1.848273     -3.613809      7.653989
  H       0.535124     -2.934322      8.636910
  H       0.648485     -4.686910      8.398576
  H       0.864540     -5.170694      5.949026
  H       0.950483     -6.130454      3.879546
  H      -0.078077     -6.452507      1.620889
  H      -2.715809     -2.827329      0.533510
  H      -4.457487     -3.207245      0.623379
  H      -6.085454     -1.421844      1.065367
  H      -6.537812      0.918406      1.825186
  H      -1.874089     -0.686070      1.681926
  H      -2.132802     -3.286000      4.808068
  H      -6.506706     -7.949499     13.215859
  H      -5.582576     -6.451344     12.877816
  H      -7.349792     -6.385824     13.068580
  H      -6.668956     -5.249228     10.953703
  H      -7.016733     -8.065568      8.534070
  H      -7.263364     -7.611524      6.081665
  H      -8.140924     -2.940467      4.957839
  H      -6.401031     -3.079042      4.759119
  H      -9.148312     -0.752525      4.491998
  H      -8.734097      1.625147      3.833733
  H      -4.973562     -1.030651      5.478091
  H      -6.809763     -3.812340      9.213482
  N      -4.303088      4.149775      2.097069
  N      -4.924894      4.433139      0.964647
  H      -5.901684      4.152569      0.955078
  H      -4.759026      5.395133      0.632257
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.678043598172
  N      -3.294745      4.595493      4.924542
  Mo     -3.930454      3.130910      3.506423
  N      -4.477322      1.566995      4.940580
  C      -3.452892      0.860099      5.698276
  C      -2.353869      1.799489      6.157074
  N      -1.715925      2.436313      5.006651
  C      -1.071682      3.717853      5.281438
  C      -2.103162      4.748692      5.722356
  C      -0.858355      1.532488      4.237876
  C      -1.050929      1.811451      2.744589
  N      -2.455257      1.946635      2.478252
  H      -1.662067      5.758987      5.623053
  H      -2.333921      4.619939      6.793741
  H      -0.595712      4.047307      4.345126
  H      -0.275341      3.630792      6.046220
  H      -0.582487      1.012332      2.146954
  H      -0.544962      2.752013      2.467669
  H      -1.169176      0.498390      4.444147
  H       0.200685      1.626716      4.542523
  H      -3.896271      0.403683      6.599795
  H      -3.021149      0.020933      5.117661
  H      -2.802736      2.581332      6.781773
  H      -1.622551      1.248865      6.779474
  C     -11.099861      1.640221      6.333795
  C     -10.064792      2.435129      7.121725
  O     -10.213332      3.616559      7.363616
  N      -8.956459      1.706948      7.533857
  C      -7.740025      2.144517      8.159033
  C      -6.707965      1.198413      8.333948
  C      -5.466113      1.571514      8.884157
  C      -5.249085      2.883081      9.254789
  F      -4.000708      3.231715      9.707393
  C      -6.249981      3.849068      9.098233
  C      -5.985812      5.294536      9.371798
  O      -5.309476      5.687524     10.320350
  C      -6.527032      6.279203      8.320924
  C      -6.167691      5.788904      6.937711
  C      -7.153084      5.303418      6.057884
  C      -6.755379      4.576476      4.939022
  N      -5.469839      4.364954      4.656168
  C      -4.499287      4.936465      5.425023
  C      -4.823658      5.649171      6.599781
  C      -7.502091      3.455114      8.554459
  C       0.876323     -3.712738      7.843688
  C      -0.063697     -3.560266      6.664383
  O      -0.956865     -2.708406      6.632420
  N       0.187613     -4.471366      5.643148
  C      -0.442465     -4.605662      4.396794
  C       0.158865     -5.456707      3.441421
  C      -0.406783     -5.636215      2.186814
  C      -1.566923     -4.940656      1.876017
  F      -2.115173     -5.137185      0.646609
  C      -2.200059     -4.098454      2.800598
  C      -3.460419     -3.342515      2.523300
  O      -4.289562     -3.179240      3.414595
  C      -3.626126     -2.693990      1.145372
  C      -3.936894     -1.236483      1.348459
  C      -5.254462     -0.778019      1.344739
  C      -5.508157      0.511809      1.759707
  N      -4.548987      1.349260      2.128713
  C      -3.240875      0.947316      2.055221
  C      -2.913238     -0.367198      1.672522
  C      -1.633920     -3.950257      4.074841
  C      -6.615764     -7.033918     12.741231
  C      -6.768060     -7.275056     11.248545
  O      -6.836886     -8.397891     10.761236
  N      -6.818931     -6.112985     10.503490
  C      -6.944321     -5.952935      9.114337
  C      -7.048593     -7.030982      8.222248
  C      -7.162858     -6.777377      6.860616
  C      -7.175695     -5.470590      6.383386
  F      -7.293334     -5.301196      5.041734
  C      -7.075605     -4.369028      7.238887
  C      -7.065676     -2.918739      6.838129
  O      -6.975638     -2.063174      7.703349
  C      -7.175620     -2.548491      5.374858
  C      -7.063631     -1.078140      5.091105
  C      -8.151810     -0.328846      4.618570
  C      -7.905972      0.992694      4.242952
  N      -6.723885      1.602004      4.328203
  C      -5.669671      0.912143      4.851089
  C      -5.834626     -0.452371      5.221923
  C      -6.961897     -4.648763      8.608731
  H     -10.656287      1.264589      5.390441
  H     -11.449768      0.771108      6.926293
  H     -11.953642      2.280874      6.091687
  H      -8.924541      0.756565      7.195808
  H      -6.862150      0.172745      8.001858
  H      -4.663395      0.848679      8.987586
  H      -6.079667      7.249681      8.555882
  H      -7.619435      6.367922      8.424535
  H      -8.212427      5.402322      6.292054
  H      -7.476150      4.088847      4.285328
  H      -4.038678      6.009851      7.264547
  H      -8.293983      4.175662      8.419468
  H       1.916831     -3.544002      7.528868
  H       0.603081     -2.975230      8.616811
  H       0.809478     -4.732171      8.271382
  H       0.981874     -5.093746      5.783819
  H       1.080950     -5.986386      3.686911
  H       0.041223     -6.308237      1.446947
  H      -2.716140     -2.822100      0.547592
  H      -4.445196     -3.211859      0.624322
  H      -6.075594     -1.436656      1.084097
  H      -6.520657      0.881452      1.832908
  H      -1.882864     -0.709340      1.703544
  H      -2.124492     -3.304697      4.804522
  H      -6.590848     -8.002734     13.255847
  H      -5.686644     -6.490195     12.957169
  H      -7.453572     -6.429563     13.130472
  H      -6.753449     -5.244740     11.025708
  H      -7.037323     -8.049545      8.604157
  H      -7.244413     -7.598048      6.151130
  H      -8.119243     -2.967233      4.993355
  H      -6.386455     -3.091097      4.829190
  H      -9.138987     -0.774121      4.492745
  H      -8.722488      1.596664      3.826734
  H      -4.979551     -1.046213      5.538888
  H      -6.879119     -3.789811      9.274741
  N      -4.292021      4.127409      2.089538
  N      -4.910230      4.413844      0.951516
  H      -5.913432      4.116314      0.920245
  H      -4.743925      5.345329      0.606503
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.677860068087
  N      -3.311065      4.616515      4.881013
  Mo     -3.949697      3.139360      3.477535
  N      -4.481851      1.588530      4.932269
  C      -3.449391      0.885687      5.692411
  C      -2.350107      1.832245      6.140866
  N      -1.722295      2.462424      4.978259
  C      -1.082003      3.753745      5.237951
  C      -2.119052      4.789022      5.675922
  C      -0.866187      1.548367      4.212550
  C      -1.068450      1.810153      2.717698
  N      -2.473481      1.943083      2.455815
  H      -1.690518      5.801705      5.561296
  H      -2.345776      4.669926      6.754381
  H      -0.620111      4.079145      4.292554
  H      -0.275071      3.674843      5.999689
  H      -0.601986      1.003581      2.123348
  H      -0.566087      2.747401      2.427739
  H      -1.173205      0.519214      4.430723
  H       0.193722      1.645615      4.509167
  H      -3.887506      0.434806      6.602485
  H      -3.015254      0.039945      5.111886
  H      -2.803389      2.620931      6.763025
  H      -1.611161      1.287661      6.768119
  C     -10.924182      1.538192      6.486742
  C      -9.915511      2.375217      7.248646
  O     -10.080425      3.584757      7.496651
  N      -8.814992      1.651606      7.631558
  C      -7.632312      2.124940      8.213091
  C      -6.578631      1.179574      8.392557
  C      -5.356306      1.597135      8.903334
  C      -5.180771      2.956572      9.235150
  F      -3.943690      3.351887      9.649778
  C      -6.211163      3.924732      9.070834
  C      -5.953968      5.389418      9.305628
  O      -5.286871      5.771325     10.247659
  C      -6.522923      6.365911      8.249476
  C      -6.178613      5.840907      6.880075
  C      -7.165426      5.335763      6.016967
  C      -6.771743      4.584989      4.908204
  N      -5.490141      4.372894      4.620203
  C      -4.516038      4.959828      5.380412
  C      -4.837318      5.692488      6.543608
  C      -7.445159      3.486440      8.566049
  C       0.769141     -3.629479      7.944499
  C      -0.146183     -3.503915      6.746535
  O      -1.030192     -2.650750      6.667028
  N       0.119048     -4.437481      5.762048
  C      -0.487180     -4.596040      4.509719
  C       0.136164     -5.461894      3.584312
  C      -0.400835     -5.658370      2.320910
  C      -1.552007     -4.971542      1.969390
  F      -2.072205     -5.187324      0.733039
  C      -2.208771     -4.117734      2.866810
  C      -3.471266     -3.370929      2.562294
  O      -4.320658     -3.219821      3.449363
  C      -3.628532     -2.728135      1.176648
  C      -3.962623     -1.271220      1.358659
  C      -5.296310     -0.808122      1.350464
  C      -5.544813      0.500334      1.759629
  N      -4.569713      1.344537      2.119241
  C      -3.258992      0.940406      2.045720
  C      -2.929654     -0.388202      1.676285
  C      -1.670224     -3.951808      4.149190
  C      -6.610295     -7.197748     12.608871
  C      -6.778372     -7.389930     11.108398
  O      -6.865291     -8.500972     10.569579
  N      -6.824294     -6.201485     10.411375
  C      -6.965237     -6.000872      9.029816
  C      -7.093307     -7.059311      8.101311
  C      -7.225476     -6.770831      6.748555
  C      -7.230313     -5.452481      6.314542
  F      -7.368368     -5.244922      4.977420
  C      -7.104539     -4.370916      7.207680
  C      -7.084404     -2.914685      6.843247
  O      -6.976816     -2.075810      7.715287
  C      -7.196653     -2.532042      5.391233
  C      -7.071480     -1.061818      5.108208
  C      -8.159374     -0.312263      4.634604
  C      -7.912734      1.003554      4.248457
  N      -6.730334      1.612289      4.325368
  C      -5.674220      0.926916      4.853562
  C      -5.837996     -0.436383      5.234515
  C      -6.975393     -4.683821      8.567750
  H     -10.479625      1.162766      5.555404
  H     -11.258259      0.646838      7.048563
  H     -11.772118      2.173159      6.272147
  H      -8.761850      0.681300      7.308320
  H      -6.704720      0.124759      8.094486
  H      -4.519998      0.880274      9.018696
  H      -6.073004      7.347345      8.458027
  H      -7.612787      6.451603      8.365872
  H      -8.222297      5.436465      6.252696
  H      -7.500125      4.082351      4.267535
  H      -4.052286      6.071315      7.199814
  H      -8.269449      4.208346      8.417218
  H       1.817907     -3.480967      7.656880
  H       0.486060     -2.871094      8.679406
  H       0.687034     -4.623146      8.399505
  H       0.906877     -5.054357      5.937889
  H       1.051298     -5.984198      3.861076
  H       0.064631     -6.339279      1.606449
  H      -2.709098     -2.843054      0.591019
  H      -4.432754     -3.263287      0.658108
  H      -6.126944     -1.469624      1.096022
  H      -6.567469      0.882793      1.832840
  H      -1.892962     -0.732105      1.710854
  H      -2.180183     -3.298762      4.854908
  H      -6.591289     -8.182365     13.089194
  H      -5.676251     -6.671441     12.836167
  H      -7.441944     -6.596660     13.025351
  H      -6.743448     -5.344349     10.968464
  H      -7.087409     -8.088259      8.450882
  H      -7.327064     -7.574503      6.011554
  H      -8.144345     -2.939030      5.011652
  H      -6.418487     -3.081424      4.843335
  H      -9.149322     -0.756950      4.510959
  H      -8.728051      1.605433      3.825168
  H      -4.983232     -1.025981      5.554428
  H      -6.874269     -3.840384      9.261423
  N      -4.328139      4.135380      2.038912
  N      -4.965816      4.418914      0.877199
  H      -5.958241      4.128126      0.837128
  H      -4.809319      5.378739      0.538548
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.677972573687
  N      -3.298925      4.590645      4.930190
  Mo     -3.936688      3.150480      3.495881
  N      -4.494959      1.580095      4.903665
  C      -3.474828      0.861312      5.662447
  C      -2.376156      1.789330      6.141650
  N      -1.725873      2.437587      5.001986
  C      -1.076606      3.711780      5.291673
  C      -2.108947      4.738476      5.737551
  C      -0.864531      1.539934      4.226519
  C      -1.047987      1.834684      2.734907
  N      -2.453269      1.974904      2.463604
  H      -1.665867      5.747823      5.648844
  H      -2.347987      4.598779      6.809981
  H      -0.597823      4.049964      4.361126
  H      -0.280093      3.615496      6.057913
  H      -0.578445      1.040322      2.131652
  H      -0.537339      2.777527      2.468247
  H      -1.180382      0.506608      4.419080
  H       0.197680      1.627936      4.536075
  H      -3.926082      0.395462      6.556020
  H      -3.039153      0.030049      5.073723
  H      -2.830282      2.563130      6.774404
  H      -1.650081      1.227090      6.764883
  C     -10.952899      1.537763      6.445702
  C      -9.937720      2.375250      7.223362
  O     -10.109192      3.576851      7.463543
  N      -8.833710      1.659593      7.620978
  C      -7.655521      2.110498      8.209333
  C      -6.639151      1.176175      8.361156
  C      -5.424534      1.557885      8.875763
  C      -5.222199      2.882094      9.236590
  F      -4.000427      3.238626      9.659231
  C      -6.214977      3.843691      9.097610
  C      -5.963888      5.290345      9.356858
  O      -5.299332      5.663611     10.289724
  C      -6.528686      6.279138      8.321002
  C      -6.184143      5.782640      6.938972
  C      -7.169139      5.302254      6.058167
  C      -6.769903      4.583124      4.937414
  N      -5.482722      4.370268      4.653932
  C      -4.509304      4.932348      5.429284
  C      -4.836618      5.638698      6.604197
  C      -7.442108      3.435487      8.587018
  C       0.639202     -3.665364      7.970319
  C      -0.238538     -3.543332      6.736789
  O      -1.105121     -2.688051      6.613524
  N       0.033852     -4.483968      5.769509
  C      -0.550757     -4.636569      4.496361
  C       0.067997     -5.514912      3.591935
  C      -0.456130     -5.703284      2.312576
  C      -1.590318     -4.995106      1.927647
  F      -2.094749     -5.206134      0.679804
  C      -2.242435     -4.127050      2.802204
  C      -3.486000     -3.354354      2.467352
  O      -4.324469     -3.176139      3.334824
  C      -3.637948     -2.701098      1.083695
  C      -3.957888     -1.231337      1.283704
  C      -5.296534     -0.758654      1.276712
  C      -5.544451      0.557526      1.713176
  N      -4.558679      1.393878      2.099706
  C      -3.245821      0.979437      2.024036
  C      -2.919311     -0.352522      1.624336
  C      -1.716694     -3.970042      4.099175
  C      -6.527407     -6.958224     12.701575
  C      -6.657422     -7.236267     11.222678
  O      -6.686347     -8.373167     10.760416
  N      -6.740862     -6.091635     10.454016
  C      -6.871525     -5.948038      9.059908
  C      -6.952176     -7.034805      8.167908
  C      -7.079491     -6.787863      6.799507
  C      -7.126124     -5.483129      6.315166
  F      -7.251172     -5.320273      4.971046
  C      -7.046268     -4.375509      7.171999
  C      -7.062890     -2.919966      6.776642
  O      -6.966766     -2.064540      7.671236
  C      -7.183077     -2.540550      5.305757
  C      -7.072846     -1.069732      5.024514
  C      -8.166113     -0.321736      4.553446
  C      -7.921771      1.005052      4.182665
  N      -6.739961      1.618901      4.275254
  C      -5.685878      0.927523      4.798481
  C      -5.843440     -0.437236      5.159403
  C      -6.921402     -4.649990      8.545541
  H     -10.493995      1.159630      5.508191
  H     -11.281565      0.668419      7.032225
  H     -11.831978      2.162374      6.196180
  H      -8.789114      0.700281      7.282294
  H      -6.789702      0.151556      8.040621
  H      -4.616971      0.837787      8.967453
  H      -6.079063      7.258079      8.537979
  H      -7.618754      6.366195      8.449411
  H      -8.230520      5.401965      6.289688
  H      -7.495531      4.102569      4.282310
  H      -4.052195      5.997059      7.272477
  H      -8.246007      4.150738      8.460530
  H       1.703932     -3.529972      7.714801
  H       0.345870     -2.899149      8.688877
  H       0.527402     -4.654192      8.431768
  H       0.804987     -5.110433      5.973260
  H       0.969780     -6.055795      3.894502
  H       0.005910     -6.395098      1.612679
  H      -2.719548     -2.830901      0.497096
  H      -4.460168     -3.218598      0.554912
  H      -6.129324     -1.416557      1.006962
  H      -6.571762      0.948169      1.792738
  H      -1.881413     -0.703198      1.659864
  H      -2.223302     -3.306919      4.789352
  H      -6.483893     -7.907481     13.242247
  H      -5.615646     -6.375714     12.906150
  H      -7.381943     -6.383932     13.062246
  H      -6.703277     -5.216140     10.961676
  H      -6.914794     -8.050666      8.555878
  H      -7.143022     -7.612727      6.092302
  H      -8.130891     -2.953538      4.920165
  H      -6.393793     -3.081803      4.757143
  H      -9.154043     -0.771804      4.424100
  H      -8.738505      1.610067      3.766439
  H      -4.982968     -1.028480      5.478602
  H      -6.856407     -3.786653      9.209570
  N      -4.288444      4.161999      2.098252
  N      -4.905372      4.468892      0.963232
  H      -5.859742      4.223359      0.960248
  H      -4.731259      5.435266      0.648169
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.678797995141
  N      -3.301894      4.596872      4.913659
  Mo     -3.933443      3.141080      3.490352
  N      -4.467319      1.577112      4.922315
  C      -3.439121      0.871313      5.673554
  C      -2.342142      1.811949      6.135452
  N      -1.709536      2.453194      4.988059
  C      -1.073344      3.737144      5.262576
  C      -2.109246      4.758687      5.707956
  C      -0.853831      1.554206      4.216469
  C      -1.050730      1.835134      2.726689
  N      -2.454683      1.967817      2.462852
  H      -1.676677      5.772540      5.607886
  H      -2.336119      4.627424      6.777976
  H      -0.606341      4.072639      4.326004
  H      -0.274397      3.653251      6.021218
  H      -0.582807      1.039301      2.125943
  H      -0.547857      2.777523      2.451653
  H      -1.161247      0.519484      4.421499
  H       0.205100      1.650346      4.518614
  H      -3.876724      0.410857      6.572762
  H      -3.010382      0.038707      5.088763
  H      -2.792169      2.588439      6.761812
  H      -1.609428      1.263273      6.754107
  C     -10.935599      1.481912      6.449767
  C      -9.941208      2.311426      7.192571
  O     -10.122771      3.495058      7.437977
  N      -8.834299      1.612558      7.562577
  C      -7.648917      2.082496      8.161168
  C      -6.611487      1.165047      8.318809
  C      -5.386772      1.568354      8.866839
  C      -5.199281      2.885776      9.245939
  F      -3.965524      3.259473      9.700041
  C      -6.210933      3.826640      9.097323
  C      -5.980833      5.284691      9.374917
  O      -5.320446      5.704277     10.331243
  C      -6.540344      6.258935      8.320244
  C      -6.175135      5.777781      6.933548
  C      -7.158921      5.286590      6.054278
  C      -6.759898      4.564454      4.934651
  N      -5.473675      4.360339      4.649387
  C      -4.505228      4.935243      5.417459
  C      -4.829423      5.647496      6.592259
  C      -7.445229      3.400492      8.558454
  C       0.705566     -3.654493      7.902269
  C      -0.192248     -3.526333      6.689511
  O      -1.078579     -2.685919      6.605758
  N       0.087637     -4.445122      5.696396
  C      -0.509896     -4.588220      4.433207
  C       0.111004     -5.439294      3.500678
  C      -0.426044     -5.619701      2.229673
  C      -1.578275     -4.922788      1.883423
  F      -2.095619     -5.119294      0.638948
  C      -2.230790     -4.080925      2.785339
  C      -3.481086     -3.321939      2.471564
  O      -4.322339     -3.155201      3.333573
  C      -3.623798     -2.669521      1.096068
  C      -3.924407     -1.209373      1.310996
  C      -5.241184     -0.751955      1.309483
  C      -5.499948      0.532137      1.733141
  N      -4.543943      1.364439      2.109006
  C      -3.235388      0.967400      2.032257
  C      -2.904292     -0.342861      1.641723
  C      -1.693509     -3.933435      4.075634
  C      -6.671765     -6.946785     12.748979
  C      -6.813369     -7.233697     11.265465
  O      -6.886417     -8.369588     10.810289
  N      -6.847869     -6.093973     10.495249
  C      -6.961852     -5.960080      9.101011
  C      -7.071658     -7.048270      8.211420
  C      -7.176930     -6.808581      6.844217
  C      -7.177266     -5.506577      6.358765
  F      -7.290154     -5.354856      5.013400
  C      -7.070897     -4.395756      7.212772
  C      -7.053867     -2.940358      6.820854
  O      -6.962095     -2.084760      7.723231
  C      -7.159874     -2.557180      5.347419
  C      -7.046389     -1.082990      5.072069
  C      -8.136426     -0.334726      4.606699
  C      -7.897016      0.990890      4.237961
  N      -6.715914      1.602985      4.320569
  C      -5.658533      0.915237      4.835165
  C      -5.818413     -0.452103      5.201945
  C      -6.964633     -4.662956      8.586735
  H     -10.507338      1.122196      5.527200
  H     -11.229574      0.606622      7.034326
  H     -11.807617      2.100383      6.229617
  H      -8.776970      0.653345      7.223856
  H      -6.746176      0.133476      7.983952
  H      -4.564493      0.869302      8.971592
  H      -6.109478      7.239019      8.560378
  H      -7.637140      6.329293      8.422326
  H      -8.219494      5.374477      6.290054
  H      -7.480256      4.074843      4.282728
  H      -4.045354      6.012908      7.255133
  H      -8.248859      4.099801      8.430734
  H       1.760222     -3.490417      7.621337
  H       0.406728     -2.907428      8.648418
  H       0.621548     -4.662308      8.344244
  H       0.875480     -5.063297      5.868947
  H       1.026837     -5.969455      3.772359
  H       0.037701     -6.292067      1.504861
  H      -2.707409     -2.806662      0.509786
  H      -4.446311     -3.172432      0.561089
  H      -6.057468     -1.408056      1.042577
  H      -6.511654      0.897863      1.806131
  H      -1.875701     -0.682021      1.671208
  H      -2.198796     -3.289200      4.789102
  H      -6.662688     -7.897135     13.284838
  H      -5.732911     -6.402162     12.961151
  H      -7.504892     -6.327772     13.112702
  H      -6.778985     -5.217375     11.001035
  H      -7.072438     -8.061989      8.597388
  H      -7.262937     -7.636330      6.137716
  H      -8.109261     -2.968556      4.958932
  H      -6.369366     -3.103235      4.793516
  H      -9.121241     -0.783141      4.482981
  H      -8.717076      1.593943      3.831317
  H      -4.959811     -1.044063      5.515454
  H      -6.879463     -3.797099      9.249477
  N      -4.303267      4.138254      2.093649
  N      -4.921707      4.428824      0.975498
  H      -5.920023      4.132546      0.942654
  H      -4.769178      5.376447      0.658242
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.678230497617
  N      -3.302071      4.599933      4.908125
  Mo     -3.936042      3.138684      3.487124
  N      -4.474809      1.577383      4.929826
  C      -3.445788      0.871360      5.688791
  C      -2.347740      1.812268      6.147397
  N      -1.711859      2.447535      4.993829
  C      -1.073320      3.735533      5.261681
  C      -2.111061      4.766350      5.703721
  C      -0.855387      1.539507      4.224299
  C      -1.050943      1.815702      2.729264
  N      -2.456239      1.952331      2.461920
  H      -1.680517      5.779789      5.598086
  H      -2.339741      4.639275      6.779696
  H      -0.607845      4.065938      4.319559
  H      -0.269799      3.654726      6.024314
  H      -0.583672      1.013705      2.131790
  H      -0.544961      2.754343      2.448053
  H      -1.166506      0.506378      4.433347
  H       0.205417      1.631535      4.524657
  H      -3.886796      0.415453      6.593149
  H      -3.010452      0.030010      5.106141
  H      -2.800562      2.596064      6.771734
  H      -1.615658      1.260954      6.774565
  C     -10.985599      1.521645      6.396137
  C      -9.961554      2.348517      7.201465
  O     -10.141902      3.543467      7.445413
  N      -8.829004      1.636136      7.607501
  C      -7.630116      2.107183      8.211926
  C      -6.569954      1.171767      8.390396
  C      -5.344357      1.585910      8.907233
  C      -5.169036      2.922506      9.250220
  F      -3.936197      3.310939      9.661788
  C      -6.198572      3.877574      9.094613
  C      -5.959864      5.342920      9.348677
  O      -5.289318      5.758487     10.313518
  C      -6.530316      6.314271      8.287247
  C      -6.173502      5.806843      6.912747
  C      -7.157777      5.306876      6.041924
  C      -6.761849      4.570640      4.926632
  N      -5.478756      4.362044      4.640234
  C      -4.506118      4.942610      5.406721
  C      -4.829658      5.666548      6.575149
  C      -7.435369      3.446175      8.579355
  C       0.683958     -3.668685      7.936831
  C      -0.220010     -3.531317      6.726726
  O      -1.103670     -2.676146      6.642211
  N       0.053948     -4.457098      5.738216
  C      -0.540232     -4.602781      4.476203
  C       0.087541     -5.459177      3.551225
  C      -0.439829     -5.641719      2.279441
  C      -1.586640     -4.947033      1.921647
  F      -2.098428     -5.147636      0.677260
  C      -2.246311     -4.102558      2.818621
  C      -3.499708     -3.350186      2.503551
  O      -4.357010     -3.203330      3.374992
  C      -3.632000     -2.693619      1.121956
  C      -3.945039     -1.234126      1.321807
  C      -5.267257     -0.769067      1.313034
  C      -5.515840      0.525745      1.734462
  N      -4.549888      1.359595      2.110717
  C      -3.240896      0.954105      2.037180
  C      -2.913930     -0.365070      1.653726
  C      -1.719524     -3.951460      4.108559
  C      -6.579062     -7.104883     12.690212
  C      -6.726222     -7.311764     11.188523
  O      -6.768305     -8.423738     10.673139
  N      -6.805072     -6.134732     10.464981
  C      -6.932825     -5.953910      9.077339
  C      -7.009603     -7.022641      8.175431
  C      -7.126195     -6.755591      6.817129
  C      -7.164617     -5.445684      6.352653
  F      -7.282860     -5.260715      5.013405
  C      -7.090960     -4.353504      7.217566
  C      -7.103182     -2.905898      6.821189
  O      -7.050733     -2.054919      7.670157
  C      -7.180869     -2.541996      5.366503
  C      -7.061689     -1.074099      5.074702
  C      -8.143971     -0.329435      4.583125
  C      -7.895714      0.989286      4.203576
  N      -6.716520      1.601565      4.297952
  C      -5.665782      0.916526      4.836677
  C      -5.833348     -0.446419      5.216711
  C      -6.978417     -4.645322      8.583947
  H     -10.522585      1.151079      5.444381
  H     -11.326556      0.643259      6.971119
  H     -11.858390      2.149237      6.159692
  H      -8.772388      0.673879      7.274953
  H      -6.695452      0.127203      8.079050
  H      -4.516276      0.879515      9.010929
  H      -6.091723      7.299742      8.503927
  H      -7.624554      6.387252      8.397939
  H      -8.215858      5.401408      6.279315
  H      -7.486401      4.073265      4.279100
  H      -4.045104      6.040253      7.234416
  H      -8.248954      4.159207      8.437828
  H       1.735409     -3.520308      7.660277
  H       0.397189     -2.916415      8.675038
  H       0.593487     -4.668561      8.384042
  H       0.840088     -5.078486      5.918154
  H       0.999514     -5.987362      3.833480
  H       0.028496     -6.316845      1.563219
  H      -2.708066     -2.817436      0.544289
  H      -4.442552     -3.209180      0.585999
  H      -6.095051     -1.425133      1.045630
  H      -6.531830      0.905734      1.806714
  H      -1.880630     -0.713080      1.688203
  H      -2.233666     -3.305207      4.815373
  H      -6.529580     -8.085081     13.187460
  H      -5.665044     -6.547830     12.915090
  H      -7.434231     -6.527430     13.095330
  H      -6.760236     -5.273852     11.003666
  H      -6.975614     -8.044798      8.548594
  H      -7.187873     -7.568842      6.099778
  H      -8.114734     -2.962788      4.972511
  H      -6.387171     -3.084952      4.841113
  H      -9.130463     -0.776753      4.446812
  H      -8.707679      1.589745      3.772065
  H      -4.983596     -1.035380      5.550831
  H      -6.915832     -3.792888      9.258187
  N      -4.310100      4.146705      2.066806
  N      -4.949497      4.443167      0.915103
  H      -5.960782      4.161705      0.902498
  H      -4.799387      5.400028      0.586832
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.679801281450
  N      -3.303878      4.579495      4.913332
  Mo     -3.946397      3.133304      3.482948
  N      -4.497799      1.567933      4.905903
  C      -3.473274      0.854929      5.666700
  C      -2.372446      1.786911      6.136397
  N      -1.725745      2.429641      4.990760
  C      -1.078052      3.708595      5.269866
  C      -2.112078      4.737420      5.714868
  C      -0.869108      1.527482      4.214641
  C      -1.059994      1.814857      2.722748
  N      -2.464928      1.955078      2.456917
  H      -1.673564      5.747968      5.617057
  H      -2.345265      4.604054      6.790763
  H      -0.604761      4.043379      4.334372
  H      -0.275874      3.618443      6.033589
  H      -0.594842      1.016115      2.120441
  H      -0.549944      2.754820      2.450430
  H      -1.184101      0.496166      4.412759
  H       0.193228      1.616541      4.517836
  H      -3.920737      0.392927      6.565821
  H      -3.037449      0.018628      5.079688
  H      -2.825062      2.565633      6.767261
  H      -1.643907      1.227704      6.761588
  C     -10.908951      1.507498      6.501972
  C      -9.894392      2.343019      7.237211
  O     -10.059698      3.544138      7.498016
  N      -8.784095      1.631606      7.611894
  C      -7.601760      2.103024      8.197723
  C      -6.553433      1.173386      8.362726
  C      -5.332524      1.580455      8.892392
  C      -5.153704      2.922379      9.249798
  F      -3.921226      3.304806      9.695855
  C      -6.179009      3.879151      9.089880
  C      -5.937294      5.330536      9.338902
  O      -5.275070      5.698949     10.264401
  C      -6.511890      6.306078      8.296812
  C      -6.179035      5.793327      6.919270
  C      -7.168076      5.307740      6.047429
  C      -6.774369      4.576872      4.928996
  N      -5.489743      4.359092      4.641843
  C      -4.512979      4.925300      5.411139
  C      -4.836011      5.643906      6.580835
  C      -7.410251      3.447272      8.570866
  C       0.601432     -3.619494      7.995852
  C      -0.281037     -3.494860      6.766281
  O      -1.174791     -2.651177      6.668314
  N       0.021104     -4.418493      5.777859
  C      -0.549276     -4.574700      4.501546
  C       0.110086     -5.425900      3.587429
  C      -0.391893     -5.620694      2.305472
  C      -1.543274     -4.946483      1.924444
  F      -2.024851     -5.161211      0.670316
  C      -2.236102     -4.106998      2.808156
  C      -3.499141     -3.368069      2.471366
  O      -4.364543     -3.222080      3.338264
  C      -3.637626     -2.709958      1.088285
  C      -3.966144     -1.247767      1.285151
  C      -5.305032     -0.778032      1.277942
  C      -5.552446      0.535781      1.712979
  N      -4.567202      1.371771      2.100444
  C      -3.255778      0.960915      2.021996
  C      -2.928994     -0.368527      1.623336
  C      -1.732129     -3.943887      4.108278
  C      -6.603946     -7.040357     12.672176
  C      -6.726233     -7.285187     11.185283
  O      -6.772141     -8.416114     10.682258
  N      -6.786061     -6.119578     10.451994
  C      -6.905857     -5.955731      9.064305
  C      -6.995566     -7.037140      8.156476
  C      -7.114773     -6.780001      6.793875
  C      -7.146713     -5.470724      6.329070
  F      -7.269601     -5.294048      4.986626
  C      -7.058296     -4.367900      7.200926
  C      -7.068412     -2.917179      6.808045
  O      -6.979846     -2.059372      7.681686
  C      -7.185467     -2.554892      5.336778
  C      -7.073011     -1.087486      5.041354
  C      -8.165874     -0.342586      4.568509
  C      -7.924171      0.981616      4.195418
  N      -6.744398      1.597432      4.283786
  C      -5.687089      0.910509      4.806033
  C      -5.843867     -0.454501      5.171764
  C      -6.939120     -4.650597      8.571193
  H     -10.486716      1.148727      5.563939
  H     -11.215105      0.617897      7.079860
  H     -11.767603      2.131914      6.295376
  H      -8.735075      0.672773      7.276635
  H      -6.690009      0.137067      8.048695
  H      -4.503588      0.867314      9.000910
  H      -6.064330      7.288092      8.498350
  H      -7.598134      6.392580      8.432861
  H      -8.226668      5.412122      6.283377
  H      -7.503847      4.094210      4.279153
  H      -4.048943      6.008840      7.242629
  H      -8.234817      4.156809      8.433869
  H       1.657925     -3.452526      7.738013
  H       0.288653     -2.869970      8.732229
  H       0.518031     -4.622593      8.440749
  H       0.810896     -5.027622      5.971237
  H       1.025983     -5.938557      3.887685
  H       0.101713     -6.290930      1.599271
  H      -2.712838     -2.831215      0.511003
  H      -4.446075     -3.229589      0.553640
  H      -6.137437     -1.435762      1.009421
  H      -6.579405      0.925470      1.792622
  H      -1.891136     -0.716805      1.657168
  H      -2.269860     -3.303511      4.804102
  H      -6.581924     -8.005394     13.184192
  H      -5.688964     -6.479383     12.903799
  H      -7.454053     -6.455398     13.040765
  H      -6.738724     -5.247599     10.984075
  H      -6.971860     -8.058156      8.529718
  H      -7.186029     -7.600962      6.073657
  H      -8.137081     -2.970610      4.956536
  H      -6.396449     -3.101540      4.791188
  H      -9.153418     -0.793295      4.444021
  H      -8.742669      1.585386      3.784138
  H      -4.984762     -1.043567      5.492228
  H      -6.869050     -3.790908      9.247537
  N      -4.303803      4.154229      2.072472
  N      -4.933590      4.471690      0.926119
  H      -5.902287      4.229975      0.919984
  H      -4.764940      5.430087      0.599861
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.680361775299
  N      -3.299913      4.591379      4.914598
  Mo     -3.934406      3.147096      3.480042
  N      -4.460981      1.578380      4.908855
  C      -3.429382      0.871002      5.655757
  C      -2.333378      1.810821      6.120772
  N      -1.702624      2.457639      4.974726
  C      -1.069181      3.745216      5.249816
  C      -2.106494      4.760907      5.703161
  C      -0.849105      1.562958      4.195149
  C      -1.048713      1.849026      2.708962
  N      -2.451937      1.981261      2.448381
  H      -1.681225      5.776776      5.604436
  H      -2.327287      4.625753      6.774562
  H      -0.608887      4.086160      4.311553
  H      -0.264383      3.663204      6.005509
  H      -0.582088      1.055314      2.103324
  H      -0.546474      2.792170      2.437472
  H      -1.155670      0.529263      4.394198
  H       0.210167      1.657573      4.494014
  H      -3.863395      0.405668      6.554063
  H      -2.999567      0.041406      5.065450
  H      -2.783839      2.584754      6.752721
  H      -1.599194      1.259758      6.737174
  C     -10.873153      1.392480      6.492349
  C      -9.875455      2.253635      7.260369
  O     -10.079655      3.447549      7.498651
  N      -8.752104      1.567502      7.629804
  C      -7.579551      2.048510      8.209286
  C      -6.545233      1.138845      8.354446
  C      -5.335495      1.548454      8.870134
  C      -5.156480      2.871104      9.238698
  F      -3.937715      3.252021      9.660232
  C      -6.165077      3.805897      9.107834
  C      -5.945022      5.262016      9.377263
  O      -5.284145      5.668155     10.311744
  C      -6.521479      6.236899      8.334195
  C      -6.171718      5.760549      6.944335
  C      -7.159721      5.268472      6.069778
  C      -6.763870      4.552028      4.944740
  N      -5.476944      4.352513      4.653271
  C      -4.504578      4.927381      5.420581
  C      -4.826678      5.636615      6.596676
  C      -7.387454      3.371927      8.593998
  C       0.559274     -3.582641      7.938138
  C      -0.310623     -3.483332      6.707260
  O      -1.196529     -2.652787      6.581776
  N      -0.005233     -4.413165      5.744325
  C      -0.572538     -4.572397      4.471440
  C       0.073425     -5.427913      3.567415
  C      -0.432717     -5.618652      2.286569
  C      -1.576811     -4.928256      1.900286
  F      -2.062251     -5.137801      0.648597
  C      -2.254673     -4.082217      2.773407
  C      -3.500878     -3.326893      2.424892
  O      -4.361779     -3.167472      3.269548
  C      -3.623737     -2.666631      1.048684
  C      -3.926994     -1.202910      1.267017
  C      -5.253362     -0.740059      1.264688
  C      -5.510818      0.551933      1.701909
  N      -4.543883      1.381381      2.090600
  C      -3.232797      0.982624      2.009953
  C      -2.900728     -0.333166      1.607633
  C      -1.748969     -3.926530      4.074613
  C      -6.709692     -6.909176     12.751495
  C      -6.827144     -7.209790     11.267949
  O      -6.870620     -8.353070     10.818492
  N      -6.872097     -6.074623     10.489502
  C      -6.965359     -5.949609      9.093537
  C      -7.040358     -7.046101      8.207698
  C      -7.123918     -6.814870      6.839013
  C      -7.136741     -5.514545      6.347652
  F      -7.226172     -5.370970      5.002223
  C      -7.064610     -4.395898      7.197894
  C      -7.062550     -2.940500      6.800374
  O      -7.009304     -2.076481      7.701935
  C      -7.135435     -2.564331      5.325742
  C      -7.026231     -1.090690      5.049897
  C      -8.118837     -0.349473      4.573445
  C      -7.884508      0.978967      4.208497
  N      -6.706198      1.596552      4.300295
  C      -5.647402      0.913236      4.819937
  C      -5.802076     -0.452879      5.188899
  C      -6.980858     -4.655094      8.572730
  H     -10.415064      1.027287      5.553373
  H     -11.169788      0.516789      7.079297
  H     -11.773323      1.996190      6.256228
  H      -8.685050      0.604352      7.294793
  H      -6.681418      0.110385      8.026787
  H      -4.512476      0.853574      8.962433
  H      -6.091370      7.220581      8.566276
  H      -7.616966      6.302699      8.455239
  H      -8.220048      5.349478      6.311439
  H      -7.489166      4.062099      4.294675
  H      -4.040215      6.004036      7.257518
  H      -8.197620      4.066745      8.472018
  H       1.620233     -3.423835      7.683482
  H       0.240972     -2.824062      8.652946
  H       0.469446     -4.572024      8.398593
  H       0.779436     -5.022617      5.947108
  H       0.983797     -5.951971      3.869513
  H       0.049845     -6.294810      1.585070
  H      -2.699824     -2.803922      0.473888
  H      -4.443002     -3.164525      0.502219
  H      -6.074120     -1.394482      0.989997
  H      -6.528726      0.924870      1.777060
  H      -1.868764     -0.674604      1.637223
  H      -2.274396     -3.280788      4.766052
  H      -6.690760     -7.854454     13.296482
  H      -5.782582     -6.345458     12.970237
  H      -7.558819     -6.304585     13.099499
  H      -6.827191     -5.193003     10.991069
  H      -7.030330     -8.058245      8.599514
  H      -7.182204     -7.648184      6.136647
  H      -8.069661     -2.979568      4.917210
  H      -6.335204     -3.108951      4.794230
  H      -9.101474     -0.804629      4.442283
  H      -8.705286      1.579074      3.796182
  H      -4.941540     -1.040294      5.511129
  H      -6.922535     -3.783964      9.231671
  N      -4.318625      4.158488      2.088118
  N      -4.952436      4.467428      0.965151
  H      -5.951029      4.162140      0.926454
  H      -4.806051      5.455099      0.690857
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.677230093035
  N      -3.292772      4.573084      4.931834
  Mo     -3.921097      3.134139      3.494141
  N      -4.480977      1.568351      4.913568
  C      -3.464229      0.851204      5.676255
  C      -2.363931      1.779975      6.153863
  N      -1.709128      2.416938      5.014328
  C      -1.065610      3.693461      5.295263
  C      -2.101863      4.726455      5.735144
  C      -0.851962      1.509658      4.247827
  C      -1.032823      1.804093      2.752099
  N      -2.438202      1.952797      2.475939
  H      -1.662624      5.738793      5.637385
  H      -2.339913      4.595067      6.807605
  H      -0.589822      4.025945      4.359649
  H      -0.271398      3.602517      6.060945
  H      -0.565495      1.004957      2.152018
  H      -0.518551      2.743941      2.481384
  H      -1.172932      0.474778      4.447102
  H       0.210162      1.591124      4.558248
  H      -3.917743      0.391184      6.572323
  H      -3.032887      0.013137      5.093385
  H      -2.816355      2.561763      6.776638
  H      -1.645374      1.217051      6.784606
  C     -10.919476      1.484830      6.415437
  C      -9.915071      2.295149      7.191956
  O     -10.091835      3.472559      7.445390
  N      -8.799298      1.588798      7.564697
  C      -7.615059      2.062126      8.169056
  C      -6.553645      1.141969      8.344061
  C      -5.333615      1.565476      8.884423
  C      -5.171811      2.895888      9.249111
  F      -3.943367      3.294057      9.688359
  C      -6.206279      3.836149      9.090845
  C      -5.989678      5.307181      9.367136
  O      -5.334502      5.743603     10.355340
  C      -6.550960      6.279210      8.301304
  C      -6.169560      5.786767      6.925001
  C      -7.145442      5.298921      6.040933
  C      -6.743741      4.573033      4.925010
  N      -5.461786      4.357370      4.647512
  C      -4.494541      4.924780      5.425278
  C      -4.822193      5.644050      6.595548
  C      -7.435701      3.394276      8.552577
  C       0.460684     -3.664976      7.997491
  C      -0.398747     -3.536608      6.753822
  O      -1.288497     -2.701233      6.644788
  N      -0.079757     -4.447585      5.761634
  C      -0.632899     -4.585724      4.474284
  C       0.029751     -5.420055      3.549887
  C      -0.461930     -5.592671      2.255685
  C      -1.608781     -4.906471      1.878427
  F      -2.084194     -5.094998      0.612166
  C      -2.300800     -4.082634      2.772744
  C      -3.549167     -3.337019      2.429623
  O      -4.424232     -3.194618      3.271069
  C      -3.647077     -2.668293      1.052957
  C      -3.937009     -1.204776      1.274636
  C      -5.251829     -0.729913      1.261226
  C      -5.496691      0.557625      1.699225
  N      -4.530133      1.375387      2.097930
  C      -3.224108      0.961630      2.028772
  C      -2.902519     -0.351523      1.629112
  C      -1.810316     -3.942524      4.084294
  C      -6.459690     -6.951079     12.757036
  C      -6.605300     -7.214184     11.263696
  O      -6.608864     -8.336739     10.802906
  N      -6.726065     -6.073149     10.488963
  C      -6.868109     -5.933276      9.088169
  C      -6.924404     -7.016995      8.207107
  C      -7.058500     -6.776311      6.834720
  C      -7.132128     -5.478098      6.337294
  F      -7.264504     -5.323338      4.988557
  C      -7.077713     -4.372628      7.182755
  C      -7.119742     -2.924765      6.774788
  O      -7.080104     -2.070821      7.651493
  C      -7.191883     -2.554545      5.313896
  C      -7.074485     -1.083132      5.026160
  C      -8.152329     -0.334520      4.534428
  C      -7.902538      0.987717      4.165974
  N      -6.723594      1.600885      4.268541
  C      -5.676522      0.910006      4.805028
  C      -5.845646     -0.455088      5.176072
  C      -6.949749     -4.639991      8.560832
  H     -10.480706      1.138307      5.475016
  H     -11.231417      0.603400      6.985355
  H     -11.788619      2.108499      6.199211
  H      -8.738386      0.632007      7.225175
  H      -6.668916      0.098059      8.020071
  H      -4.492165      0.874140      8.997023
  H      -6.126910      7.266175      8.536854
  H      -7.648516      6.343613      8.392946
  H      -8.204879      5.394998      6.271147
  H      -7.463174      4.087645      4.268362
  H      -4.042374      6.007209      7.262471
  H      -8.255141      4.095558      8.410232
  H       1.522927     -3.493286      7.752537
  H       0.135336     -2.922096      8.738098
  H       0.365811     -4.675755      8.432612
  H       0.707361     -5.060318      5.957228
  H       0.940916     -5.941584      3.847105
  H       0.033182     -6.252074      1.537231
  H      -2.715241     -2.801884      0.491919
  H      -4.461204     -3.159350      0.492456
  H      -6.078862     -1.376041      0.975700
  H      -6.507345      0.942025      1.768146
  H      -1.874069     -0.708181      1.666639
  H      -2.349723     -3.312931      4.790389
  H      -6.377457     -7.906535     13.294137
  H      -5.556381     -6.356445     12.952800
  H      -7.330621     -6.393018     13.143840
  H      -6.704718     -5.202408     10.995133
  H      -6.862958     -8.028368      8.603098
  H      -7.105706     -7.601014      6.133691
  H      -8.123190     -2.977730      4.913172
  H      -6.390854     -3.094173      4.790034
  H      -9.137181     -0.780076      4.391432
  H      -8.713890      1.591098      3.738485
  H      -4.997612     -1.045195      5.511705
  H      -6.902490     -3.776646      9.218783
  N      -4.261699      4.151699      2.108793
  N      -4.868883      4.468860      0.998130
  H      -5.847544      4.244839      1.012454
  H      -4.709050      5.409549      0.710670
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.680519060696
  N      -3.303410      4.577930      4.905965
  Mo     -3.944128      3.132075      3.471407
  N      -4.477004      1.564872      4.909835
  C      -3.444992      0.859322      5.666052
  C      -2.346386      1.797427      6.128030
  N      -1.709475      2.438352      4.978444
  C      -1.071359      3.725832      5.247730
  C      -2.109812      4.749223      5.696919
  C      -0.856076      1.535970      4.200716
  C      -1.054489      1.818498      2.708942
  N      -2.460064      1.956121      2.446711
  H      -1.682554      5.763503      5.593610
  H      -2.332504      4.617771      6.774276
  H      -0.608970      4.061484      4.307016
  H      -0.263037      3.645984      6.006851
  H      -0.591212      1.019101      2.106411
  H      -0.546868      2.757459      2.433018
  H      -1.168261      0.503166      4.403029
  H       0.205989      1.626716      4.498964
  H      -3.884558      0.398446      6.569345
  H      -3.007644      0.022130      5.078833
  H      -2.798171      2.576882      6.758330
  H      -1.613709      1.243313      6.752534
  C     -10.924345      1.456172      6.475779
  C      -9.904439      2.293124      7.229577
  O     -10.084061      3.487340      7.495885
  N      -8.765826      1.594193      7.609913
  C      -7.568270      2.080246      8.210483
  C      -6.498375      1.159522      8.379072
  C      -5.273144      1.582847      8.905470
  C      -5.108484      2.921051      9.259718
  F      -3.873993      3.318363      9.694885
  C      -6.150317      3.864892      9.101934
  C      -5.924773      5.321623      9.350335
  O      -5.260407      5.723496     10.298598
  C      -6.510174      6.286425      8.300372
  C      -6.173314      5.779489      6.921598
  C      -7.163046      5.284528      6.054384
  C      -6.771294      4.555542      4.932876
  N      -5.487570      4.346674      4.640762
  C      -4.510178      4.920740      5.405951
  C      -4.831224      5.641294      6.576161
  C      -7.384425      3.421703      8.584753
  C       0.574704     -3.605783      7.981144
  C      -0.313781     -3.469337      6.753129
  O      -1.213412     -2.622327      6.665357
  N      -0.006975     -4.386846      5.757608
  C      -0.572389     -4.539826      4.480586
  C       0.097652     -5.381422      3.567715
  C      -0.395570     -5.573776      2.284372
  C      -1.549249     -4.905146      1.900856
  F      -2.024498     -5.115399      0.644342
  C      -2.251560     -4.076393      2.784241
  C      -3.514570     -3.346863      2.442676
  O      -4.392393     -3.213715      3.297974
  C      -3.631623     -2.683173      1.062908
  C      -3.952336     -1.226492      1.267462
  C      -5.281047     -0.760620      1.260426
  C      -5.529890      0.538240      1.697209
  N      -4.556601      1.367931      2.090752
  C      -3.247512      0.962701      2.011081
  C      -2.920412     -0.356500      1.609310
  C      -1.758287     -3.916168      4.085660
  C      -6.720860     -7.063836     12.691862
  C      -6.809497     -7.290662     11.203674
  O      -6.855624     -8.415230     10.684099
  N      -6.843770     -6.115830     10.487838
  C      -6.931073     -5.946450      9.105251
  C      -7.004619     -7.027230      8.198857
  C      -7.095327     -6.771762      6.839842
  C      -7.115894     -5.462931      6.377504
  F      -7.216923     -5.286571      5.036049
  C      -7.043799     -4.359854      7.247179
  C      -7.054650     -2.915699      6.844510
  O      -7.010018     -2.053251      7.692169
  C      -7.142938     -2.570717      5.372140
  C      -7.039212     -1.105182      5.065057
  C      -8.133004     -0.370706      4.584371
  C      -7.899420      0.951911      4.204932
  N      -6.724650      1.575359      4.290475
  C      -5.663172      0.898626      4.816968
  C      -5.815522     -0.465832      5.193812
  C      -6.951449     -4.639528      8.615971
  H     -10.497939      1.101228      5.529210
  H     -11.231618      0.565221      7.055282
  H     -11.793311      2.074248      6.271980
  H      -8.707355      0.635098      7.272914
  H      -6.624173      0.120428      8.064064
  H      -4.438770      0.882739      9.007997
  H      -6.072981      7.272499      8.503967
  H      -7.599289      6.359347      8.433175
  H      -8.220776      5.378547      6.297222
  H      -7.500307      4.065515      4.285681
  H      -4.042796      6.013149      7.233040
  H      -8.209736      4.123053      8.449081
  H       1.627577     -3.439491      7.723239
  H       0.265438     -2.861532      8.723997
  H       0.493785     -4.615025      8.419701
  H       0.787555     -4.995715      5.948686
  H       1.015491     -5.889023      3.870564
  H       0.106124     -6.237307      1.578917
  H      -2.701848     -2.804272      0.494139
  H      -4.434825     -3.194836      0.517870
  H      -6.109674     -1.415443      0.985383
  H      -6.550262      0.922075      1.773003
  H      -1.885396     -0.703847      1.641490
  H      -2.306209     -3.284655      4.781212
  H      -6.718261     -8.039117     13.185646
  H      -5.813992     -6.516377     12.956253
  H      -7.571452     -6.469346     13.047988
  H      -6.802856     -5.245893     11.028359
  H      -6.991710     -8.048899      8.569452
  H      -7.155888     -7.594045      6.118869
  H      -8.085754     -3.000094      4.982310
  H      -6.341526     -3.115027      4.841781
  H      -9.116790     -0.827098      4.461447
  H      -8.721616      1.547780      3.789527
  H      -4.956990     -1.047812      5.522739
  H      -6.895799     -3.778736      9.291887
  N      -4.322307      4.156331      2.058769
  N      -4.972849      4.476659      0.907182
  H      -5.969735      4.214694      0.897367
  H      -4.819210      5.432575      0.578752
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.680533374214
  N      -3.287293      4.570012      4.932930
  Mo     -3.925402      3.142052      3.482741
  N      -4.478633      1.570572      4.899285
  C      -3.457033      0.850057      5.655030
  C      -2.354786      1.775774      6.134242
  N      -1.703011      2.422620      4.994922
  C      -1.060117      3.702355      5.280016
  C      -2.095143      4.726362      5.730557
  C      -0.850675      1.523431      4.214837
  C      -1.036183      1.824609      2.726270
  N      -2.439799      1.973108      2.456116
  H      -1.659588      5.739627      5.637017
  H      -2.325447      4.587218      6.803748
  H      -0.589071      4.043757      4.344960
  H      -0.259324      3.609711      6.042005
  H      -0.572068      1.029055      2.118758
  H      -0.520597      2.765553      2.463058
  H      -1.171061      0.491215      4.405350
  H       0.210847      1.603750      4.521458
  H      -3.903791      0.383198      6.549103
  H      -3.026200      0.018707      5.063443
  H      -2.806433      2.552050      6.766988
  H      -1.631209      1.211530      6.757458
  C     -10.840650      1.396117      6.492289
  C      -9.847487      2.253488      7.242254
  O     -10.052235      3.451454      7.494684
  N      -8.725212      1.564109      7.596783
  C      -7.557196      2.045010      8.178631
  C      -6.513302      1.131275      8.333312
  C      -5.303285      1.542599      8.868346
  C      -5.133266      2.872966      9.242024
  F      -3.912920      3.255603      9.685683
  C      -6.152912      3.812805      9.096924
  C      -5.931905      5.262737      9.374207
  O      -5.278132      5.635835     10.297967
  C      -6.502415      6.242934      8.337288
  C      -6.161836      5.761230      6.948698
  C      -7.150886      5.283119      6.068364
  C      -6.753895      4.565538      4.941554
  N      -5.466547      4.353745      4.656143
  C      -4.493889      4.915239      5.431265
  C      -4.817596      5.623145      6.607770
  C      -7.374783      3.376537      8.567423
  C       0.338663     -3.579797      8.045015
  C      -0.493925     -3.480389      6.783727
  O      -1.378045     -2.649022      6.630026
  N      -0.156232     -4.409188      5.828471
  C      -0.680972     -4.569712      4.534398
  C       0.005505     -5.414798      3.646292
  C      -0.454141     -5.604015      2.344766
  C      -1.591042     -4.925041      1.921181
  F      -2.029882     -5.134301      0.649523
  C      -2.309707     -4.090696      2.777990
  C      -3.554468     -3.346337      2.394854
  O      -4.448165     -3.206195      3.221456
  C      -3.639681     -2.669223      1.016215
  C      -3.938445     -1.200947      1.235915
  C      -5.268416     -0.724664      1.223607
  C      -5.517588      0.573830      1.673170
  N      -4.539022      1.394410      2.080155
  C      -3.228243      0.984568      2.004414
  C      -2.903778     -0.337167      1.594328
  C      -1.850166     -3.936567      4.098824
  C      -6.484318     -6.921307     12.755339
  C      -6.630855     -7.204807     11.253014
  O      -6.612148     -8.341169     10.791569
  N      -6.765486     -6.064438     10.469980
  C      -6.892092     -5.928326      9.064656
  C      -6.916225     -7.019701      8.180215
  C      -7.023628     -6.783337      6.805965
  C      -7.104729     -5.483108      6.308374
  F      -7.202863     -5.330818      4.960964
  C      -7.082730     -4.369334      7.156408
  C      -7.130916     -2.918055      6.747481
  O      -7.107378     -2.051313      7.632511
  C      -7.179569     -2.551445      5.278621
  C      -7.061366     -1.080441      5.002308
  C      -8.146678     -0.332826      4.513780
  C      -7.900918      0.996251      4.157539
  N      -6.719058      1.607038      4.265332
  C      -5.667421      0.915050      4.793925
  C      -5.834457     -0.449984      5.157459
  C      -6.980608     -4.633435      8.536048
  H     -10.398201      1.045563      5.552952
  H     -11.124915      0.507733      7.069237
  H     -11.732775      2.001645      6.277860
  H      -8.657139      0.604725      7.261225
  H      -6.647550      0.100492      8.004483
  H      -4.472692      0.843144      8.973778
  H      -6.065386      7.224000      8.564537
  H      -7.592855      6.317301      8.465778
  H      -8.211019      5.375487      6.305456
  H      -7.478560      4.086875      4.284056
  H      -4.031345      5.982032      7.274038
  H      -8.194919      4.073049      8.437780
  H       1.407902     -3.418905      7.827045
  H      -0.001099     -2.821888      8.749256
  H       0.233777     -4.568057      8.503098
  H       0.624338     -5.014050      6.057591
  H       0.910978     -5.929174      3.978343
  H       0.060260     -6.271064      1.655380
  H      -2.701490     -2.805732      0.462921
  H      -4.452853     -3.158165      0.448030
  H      -6.095491     -1.372407      0.936494
  H      -6.537593      0.958656      1.746019
  H      -1.871567     -0.688128      1.631554
  H      -2.407617     -3.300704      4.776221
  H      -6.387548     -7.868761     13.306538
  H      -5.580152     -6.309442     12.944081
  H      -7.369684     -6.375805     13.141776
  H      -6.761270     -5.187936     10.977330
  H      -6.845768     -8.031712      8.580443
  H      -7.040340     -7.611791      6.105878
  H      -8.104454     -2.967256      4.857972
  H      -6.376110     -3.097833      4.764984
  H      -9.132468     -0.783052      4.370165
  H      -8.715722      1.603587      3.741815
  H      -4.980898     -1.043702      5.490432
  H      -6.957254     -3.766165      9.194886
  N      -4.296131      4.171455      2.092078
  N      -4.934854      4.500437      0.960766
  H      -5.933635      4.209734      0.933099
  H      -4.787891      5.496918      0.685896
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.679819720131
  N      -3.299420      4.570075      4.917150
  Mo     -3.936570      3.127066      3.480636
  N      -4.459643      1.554977      4.900949
  C      -3.427062      0.852502      5.649247
  C      -2.333852      1.794380      6.114830
  N      -1.700278      2.437739      4.971096
  C      -1.065647      3.724323      5.243260
  C      -2.101428      4.742206      5.698544
  C      -0.850128      1.542668      4.190104
  C      -1.054079      1.830476      2.705317
  N      -2.455642      1.963265      2.450142
  H      -1.676976      5.757900      5.595426
  H      -2.316932      4.611137      6.770821
  H      -0.608814      4.061231      4.303411
  H      -0.258506      3.645609      5.996537
  H      -0.590340      1.037277      2.097463
  H      -0.554811      2.772539      2.433194
  H      -1.156086      0.509764      4.387384
  H       0.208711      1.635622      4.483809
  H      -3.860649      0.386773      6.546263
  H      -2.995639      0.022593      5.061300
  H      -2.782754      2.570573      6.743906
  H      -1.604672      1.240900      6.733675
  C     -10.826550      1.339368      6.516894
  C      -9.829810      2.196055      7.292400
  O     -10.039022      3.382900      7.547984
  N      -8.693875      1.518063      7.646696
  C      -7.525415      2.012813      8.224181
  C      -6.471578      1.113440      8.373118
  C      -5.267496      1.545482      8.882713
  C      -5.113600      2.876070      9.246347
  F      -3.903081      3.283803      9.658603
  C      -6.140459      3.799874      9.113423
  C      -5.940744      5.269705      9.382150
  O      -5.290851      5.700526     10.341406
  C      -6.528779      6.237612      8.331138
  C      -6.167301      5.750713      6.946863
  C      -7.154268      5.251933      6.076003
  C      -6.761920      4.532308      4.953867
  N      -5.478093      4.332286      4.659615
  C      -4.502441      4.909449      5.423971
  C      -4.821631      5.624851      6.598626
  C      -7.356986      3.345235      8.601927
  C       0.450527     -3.532837      7.949672
  C      -0.403850     -3.444015      6.713441
  O      -1.314119     -2.636082      6.592825
  N      -0.057667     -4.356975      5.740508
  C      -0.600399     -4.518359      4.461576
  C       0.085845     -5.347107      3.552698
  C      -0.395799     -5.541551      2.268594
  C      -1.554231     -4.879502      1.882243
  F      -2.015290     -5.091360      0.625913
  C      -2.269878     -4.058943      2.757744
  C      -3.529369     -3.331598      2.400608
  O      -4.412585     -3.196672      3.229900
  C      -3.634101     -2.666737      1.030013
  C      -3.933375     -1.206829      1.257799
  C      -5.257567     -0.742339      1.262511
  C      -5.512612      0.544935      1.707150
  N      -4.544185      1.367477      2.096429
  C      -3.233796      0.966853      2.008958
  C      -2.904146     -0.344315      1.600753
  C      -1.789865     -3.901360      4.063590
  C      -6.746686     -6.835676     12.740360
  C      -6.843958     -7.156262     11.271288
  O      -6.890333     -8.306408     10.831598
  N      -6.879461     -6.032849     10.488828
  C      -6.965472     -5.928731      9.098788
  C      -7.041993     -7.037999      8.225107
  C      -7.124928     -6.826756      6.859673
  C      -7.137267     -5.534714      6.358438
  F      -7.233189     -5.412024      5.014880
  C      -7.064829     -4.404285      7.196571
  C      -7.070905     -2.954086      6.788585
  O      -7.031155     -2.083411      7.683480
  C      -7.134602     -2.591654      5.314757
  C      -7.020188     -1.120741      5.027001
  C      -8.108218     -0.380289      4.541819
  C      -7.872137      0.946501      4.174896
  N      -6.697635      1.567183      4.274307
  C      -5.643205      0.883965      4.802181
  C      -5.796062     -0.482531      5.170801
  C      -6.979366     -4.643740      8.569145
  H     -10.372447      1.003221      5.560427
  H     -11.112850      0.443550      7.087296
  H     -11.729388      1.936526      6.305867
  H      -8.616213      0.557822      7.306786
  H      -6.592039      0.076818      8.048892
  H      -4.430063      0.862550      8.974064
  H      -6.112778      7.232306      8.556099
  H      -7.627482      6.288582      8.444423
  H      -8.213271      5.334106      6.321689
  H      -7.488421      4.039543      4.306735
  H      -4.034246      5.996934      7.255503
  H      -8.181452      4.033000      8.474540
  H       1.507762     -3.341009      7.703367
  H       0.099703     -2.788183      8.673955
  H       0.383717     -4.533261      8.396878
  H       0.741385     -4.948906      5.942126
  H       1.006906     -5.848380      3.855854
  H       0.116888     -6.198716      1.563252
  H      -2.705805     -2.802316      0.465185
  H      -4.444104     -3.155475      0.472390
  H      -6.079477     -1.393384      0.987265
  H      -6.530813      0.920514      1.791087
  H      -1.872549     -0.689961      1.624737
  H      -2.345967     -3.276702      4.758079
  H      -6.740636     -7.773106     13.288748
  H      -5.824851     -6.270556     12.966327
  H      -7.592089     -6.224729     13.066180
  H      -6.835576     -5.143091     10.981704
  H      -7.035050     -8.043264      8.624440
  H      -7.187191     -7.670340      6.164948
  H      -8.071982     -3.006856      4.907952
  H      -6.333761     -3.141513      4.789301
  H      -9.088989     -0.835232      4.404159
  H      -8.689813      1.545303      3.754462
  H      -4.939261     -1.067390      5.502924
  H      -6.922330     -3.763563      9.219546
  N      -4.312248      4.152084      2.103121
  N      -4.937821      4.493232      1.003240
  H      -5.911257      4.274770      1.045606
  H      -4.776520      5.464962      0.742022
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.680590257420
  N      -3.291867      4.564991      4.919594
  Mo     -3.924165      3.137924      3.470891
  N      -4.468299      1.564070      4.898328
  C      -3.443778      0.850934      5.657547
  C      -2.343630      1.781089      6.131980
  N      -1.695734      2.422922      4.990646
  C      -1.058210      3.704664      5.268773
  C      -2.099385      4.728755      5.717327
  C      -0.840765      1.520964      4.214818
  C      -1.027794      1.818837      2.719824
  N      -2.435685      1.966038      2.444994
  H      -1.668986      5.743243      5.618950
  H      -2.329957      4.592598      6.793453
  H      -0.590933      4.043585      4.331270
  H      -0.255510      3.618956      6.030357
  H      -0.562359      1.022016      2.115801
  H      -0.513049      2.758435      2.450734
  H      -1.161248      0.485919      4.410293
  H       0.223851      1.602465      4.521190
  H      -3.892089      0.388035      6.558003
  H      -3.006731      0.015060      5.069849
  H      -2.797130      2.559573      6.760422
  H      -1.619491      1.218977      6.760692
  C     -10.907328      1.428751      6.463090
  C      -9.885834      2.250940      7.217415
  O     -10.058139      3.430080      7.477396
  N      -8.747190      1.553790      7.593279
  C      -7.550713      2.041860      8.198417
  C      -6.478012      1.128680      8.368168
  C      -5.254861      1.560446      8.899094
  C      -5.099477      2.894351      9.259495
  F      -3.865202      3.299922      9.703795
  C      -6.145245      3.829077      9.100757
  C      -5.935578      5.294224      9.364234
  O      -5.274017      5.724652     10.338881
  C      -6.518685      6.259367      8.308244
  C      -6.163575      5.765523      6.928236
  C      -7.145296      5.279268      6.050981
  C      -6.749177      4.558442      4.928580
  N      -5.467190      4.346151      4.642035
  C      -4.494809      4.912097      5.416763
  C      -4.819379      5.627317      6.588667
  C      -7.375484      3.379323      8.575298
  C       0.332016     -3.609097      8.060811
  C      -0.509734     -3.474223      6.794381
  O      -1.398304     -2.629122      6.666595
  N      -0.173382     -4.390529      5.809579
  C      -0.696840     -4.537299      4.506757
  C      -0.000390     -5.368089      3.606567
  C      -0.454073     -5.548688      2.297803
  C      -1.596187     -4.878001      1.880674
  F      -2.033420     -5.075020      0.599885
  C      -2.323689     -4.061353      2.752387
  C      -3.574198     -3.333548      2.376137
  O      -4.473540     -3.208138      3.200610
  C      -3.646151     -2.655248      0.996741
  C      -3.941599     -1.191875      1.216193
  C      -5.261166     -0.714704      1.202057
  C      -5.503393      0.576524      1.654141
  N      -4.531602      1.391560      2.067187
  C      -3.224817      0.978071      1.991443
  C      -2.903488     -0.337659      1.579390
  C      -1.870823     -3.912698      4.077055
  C      -6.586144     -6.992408     12.735646
  C      -6.663919     -7.243166     11.252228
  O      -6.653883     -8.366894     10.768416
  N      -6.751430     -6.087942     10.505448
  C      -6.849724     -5.936524      9.113330
  C      -6.888959     -7.021278      8.217836
  C      -6.997884     -6.776183      6.846951
  C      -7.066651     -5.473977      6.363918
  F      -7.184518     -5.310480      5.012299
  C      -7.026130     -4.367765      7.224586
  C      -7.077586     -2.924639      6.814125
  O      -7.060776     -2.065675      7.677519
  C      -7.148841     -2.572528      5.337277
  C      -7.040581     -1.104187      5.032405
  C      -8.127619     -0.365681      4.548627
  C      -7.889897      0.957651      4.175821
  N      -6.715689      1.580360      4.267043
  C      -5.658664      0.899334      4.794742
  C      -5.816151     -0.466783      5.168683
  C      -6.918184     -4.637679      8.603596
  H     -10.484788      1.074594      5.516214
  H     -11.207429      0.546053      7.044537
  H     -11.780038      2.046765      6.259234
  H      -8.687255      0.594223      7.256438
  H      -6.594697      0.086992      8.050763
  H      -4.411727      0.871485      9.005683
  H      -6.090772      7.246000      8.526089
  H      -7.611169      6.324610      8.428573
  H      -8.203316      5.372403      6.289034
  H      -7.474626      4.075343      4.275176
  H      -4.035357      5.992425      7.250816
  H      -8.201586      4.074681      8.438245
  H       1.397377     -3.445546      7.841798
  H       0.001534     -2.862726      8.792176
  H       0.225024     -4.619159      8.498687
  H       0.612046     -5.001273      6.029100
  H       0.907808     -5.876985      3.935427
  H       0.068135     -6.203995      1.599310
  H      -2.704406     -2.784974      0.450428
  H      -4.452273     -3.144768      0.424589
  H      -6.092921     -1.360127      0.908688
  H      -6.517049      0.966688      1.724933
  H      -1.872399     -0.696226      1.616587
  H      -2.439614     -3.290884      4.763550
  H      -6.536848     -7.954799     13.255272
  H      -5.704377     -6.401609     12.981574
  H      -7.462867     -6.438084     13.079549
  H      -6.746413     -5.216018     11.027519
  H      -6.838914     -8.036975      8.603023
  H      -7.035551     -7.602346      6.132505
  H      -8.090091     -3.000244      4.936492
  H      -6.340273     -3.117955      4.810960
  H      -9.110847     -0.818588      4.419912
  H      -8.709358      1.556043      3.760228
  H      -4.962493     -1.049413      5.502344
  H      -6.887966     -3.773956      9.272639
  N      -4.286335      4.170140      2.080251
  N      -4.924126      4.501692      0.946856
  H      -5.928106      4.232249      0.904115
  H      -4.775339      5.447682      0.654224
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.681597764255
  N      -3.285250      4.552694      4.934233
  Mo     -3.929437      3.125132      3.480355
  N      -4.479009      1.552248      4.897937
  C      -3.455143      0.835846      5.656621
  C      -2.353695      1.763140      6.131204
  N      -1.701498      2.408168      4.991040
  C      -1.057804      3.688735      5.273407
  C      -2.091751      4.713252      5.726217
  C      -0.852723      1.508358      4.207162
  C      -1.043536      1.808675      2.719668
  N      -2.446300      1.956735      2.457536
  H      -1.658864      5.727051      5.629585
  H      -2.315733      4.576366      6.801341
  H      -0.588665      4.029658      4.337004
  H      -0.254288      3.598358      6.034102
  H      -0.583767      1.013066      2.109254
  H      -0.529834      2.749255      2.457386
  H      -1.172132      0.475478      4.397422
  H       0.208316      1.589039      4.508152
  H      -3.899692      0.370923      6.553108
  H      -3.022097      0.001355      5.067074
  H      -2.803661      2.541624      6.763688
  H      -1.631075      1.198555      6.756731
  C     -10.858874      1.396046      6.470792
  C      -9.861444      2.243501      7.227674
  O     -10.066782      3.435957      7.506658
  N      -8.724354      1.556088      7.571300
  C      -7.544208      2.041923      8.168128
  C      -6.481431      1.128273      8.327156
  C      -5.265506      1.544309      8.877869
  C      -5.106431      2.873214      9.258602
  F      -3.883348      3.262201      9.712949
  C      -6.140583      3.811607      9.106403
  C      -5.922672      5.261560      9.382275
  O      -5.272743      5.642952     10.327914
  C      -6.493284      6.238236      8.340020
  C      -6.154439      5.747817      6.954691
  C      -7.146984      5.266847      6.078430
  C      -6.754800      4.547554      4.950293
  N      -5.468856      4.336548      4.661077
  C      -4.491340      4.898321      5.433508
  C      -4.811426      5.607646      6.611222
  C      -7.366765      3.373682      8.565854
  C       0.366089     -3.559635      8.019012
  C      -0.488076     -3.447288      6.772521
  O      -1.392149     -2.615979      6.650824
  N      -0.145477     -4.365285      5.797705
  C      -0.674327     -4.524417      4.509174
  C       0.026234     -5.356836      3.616620
  C      -0.432514     -5.551130      2.323057
  C      -1.580942     -4.888695      1.908723
  F      -2.020053     -5.101694      0.643447
  C      -2.311586     -4.066207      2.768331
  C      -3.565210     -3.337478      2.388749
  O      -4.467865     -3.211104      3.211633
  C      -3.644573     -2.661682      1.015037
  C      -3.944523     -1.201945      1.235645
  C      -5.269403     -0.729575      1.228669
  C      -5.517496      0.561406      1.677655
  N      -4.542763      1.378491      2.084449
  C      -3.234415      0.971740      2.005124
  C      -2.912250     -0.343207      1.590310
  C      -1.855231     -3.908516      4.082635
  C      -6.538952     -6.928768     12.755296
  C      -6.702584     -7.195423     11.245264
  O      -6.716934     -8.331504     10.753804
  N      -6.812446     -6.041015     10.486757
  C      -6.925536     -5.901982      9.090260
  C      -6.946641     -6.997969      8.212484
  C      -7.027775     -6.768611      6.849847
  C      -7.089611     -5.469379      6.356624
  F      -7.165356     -5.320674      5.019322
  C      -7.078080     -4.351551      7.194297
  C      -7.122518     -2.911945      6.767060
  O      -7.147113     -2.036962      7.597841
  C      -7.145550     -2.577506      5.304629
  C      -7.043217     -1.112528      5.002252
  C      -8.130807     -0.379810      4.494967
  C      -7.893925      0.949388      4.133771
  N      -6.718999      1.572569      4.250515
  C      -5.664591      0.891437      4.790835
  C      -5.823678     -0.471798      5.162555
  C      -6.998594     -4.606501      8.565497
  H     -10.429651      1.070386      5.521929
  H     -11.139545      0.488305      7.031510
  H     -11.744695      2.001447      6.284688
  H      -8.653440      0.601933      7.223601
  H      -6.611287      0.097723      7.992327
  H      -4.431271      0.847907      8.982182
  H      -6.057252      7.221649      8.558959
  H      -7.583186      6.310880      8.466588
  H      -8.206197      5.361168      6.319894
  H      -7.482147      4.068338      4.294033
  H      -4.022227      5.968473      7.274506
  H      -8.190221      4.069390      8.435278
  H       1.425316     -3.386710      7.785933
  H       0.027328     -2.812914      8.741866
  H       0.283378     -4.560310      8.464902
  H       0.648113     -4.964747      6.011030
  H       0.940908     -5.858270      3.942283
  H       0.091972     -6.209763      1.632568
  H      -2.706375     -2.797740      0.462265
  H      -4.450294     -3.147995      0.448388
  H      -6.095208     -1.376306      0.944170
  H      -6.534518      0.943191      1.753585
  H      -1.881215     -0.693153      1.622777
  H      -2.425272     -3.283138      4.761465
  H      -6.465252     -7.890786     13.282860
  H      -5.617625     -6.345909     12.957684
  H      -7.411382     -6.354773     13.159881
  H      -6.793256     -5.162843     11.006658
  H      -6.889242     -8.010293      8.610839
  H      -7.038774     -7.601468      6.154682
  H      -8.054042     -3.018370      4.882140
  H      -6.330277     -3.111031      4.818808
  H      -9.111676     -0.839469      4.345124
  H      -8.711221      1.547546      3.706787
  H      -4.969231     -1.056316      5.509119
  H      -6.980431     -3.734845      9.219260
  N      -4.300944      4.167140      2.091657
  N      -4.946160      4.517062      0.967010
  H      -5.937402      4.274941      1.000509
  H      -4.788309      5.513393      0.713005
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.680543845762
  N      -3.282879      4.561020      4.905878
  Mo     -3.927043      3.129097      3.461103
  N      -4.455248      1.557580      4.886099
  C      -3.423920      0.848015      5.633815
  C      -2.322277      1.782639      6.099132
  N      -1.685340      2.425848      4.954374
  C      -1.048165      3.712318      5.226773
  C      -2.083317      4.732081      5.685343
  C      -0.841131      1.527894      4.169077
  C      -1.044241      1.822271      2.684548
  N      -2.446731      1.963985      2.429676
  H      -1.658570      5.748268      5.581174
  H      -2.296927      4.599255      6.759578
  H      -0.592252      4.052295      4.285118
  H      -0.238287      3.629565      5.979055
  H      -0.584954      1.027256      2.073602
  H      -0.537753      2.762977      2.414723
  H      -1.154473      0.496341      4.364901
  H       0.219868      1.613019      4.463035
  H      -3.858012      0.383947      6.533391
  H      -2.997838      0.015730      5.042897
  H      -2.768655      2.560791      6.731004
  H      -1.593226      1.224958      6.717260
  C     -10.776067      1.303027      6.565172
  C      -9.779555      2.176424      7.314358
  O     -10.000701      3.373456      7.558451
  N      -8.640599      1.503764      7.662237
  C      -7.475840      2.002668      8.228176
  C      -6.420755      1.102951      8.380317
  C      -5.216894      1.536642      8.885549
  C      -5.062806      2.873820      9.242349
  F      -3.849732      3.280430      9.653629
  C      -6.093202      3.799126      9.105845
  C      -5.888750      5.258831      9.370635
  O      -5.241590      5.653231     10.298477
  C      -6.479564      6.228653      8.332848
  C      -6.140990      5.746497      6.943292
  C      -7.134629      5.257352      6.075039
  C      -6.745854      4.538135      4.946565
  N      -5.461961      4.333323      4.648678
  C      -4.484509      4.903867      5.413471
  C      -4.799688      5.616783      6.589871
  C      -7.310002      3.341328      8.598242
  C       0.157815     -3.442934      8.079883
  C      -0.632065     -3.384975      6.794978
  O      -1.536123     -2.589876      6.608915
  N      -0.234020     -4.307505      5.856416
  C      -0.715207     -4.487559      4.550043
  C       0.019969     -5.310062      3.674188
  C      -0.402356     -5.514386      2.363395
  C      -1.549860     -4.870652      1.918603
  F      -1.951088     -5.093319      0.637662
  C      -2.314277     -4.058292      2.762444
  C      -3.569701     -3.346793      2.356982
  O      -4.486376     -3.229931      3.164458
  C      -3.639896     -2.671796      0.980843
  C      -3.939825     -1.207072      1.210078
  C      -5.269771     -0.732520      1.207995
  C      -5.519591      0.560966      1.664750
  N      -4.541153      1.378690      2.068283
  C      -3.229999      0.972733      1.981514
  C      -2.905155     -0.345351      1.566111
  C      -1.892323     -3.891679      4.093023
  C      -6.658243     -6.929092     12.728677
  C      -6.714739     -7.216847     11.253416
  O      -6.691873     -8.356409     10.803089
  N      -6.803415     -6.079337     10.476011
  C      -6.892729     -5.950025      9.077675
  C      -6.929020     -7.046051      8.187340
  C      -7.034524     -6.814421      6.809413
  C      -7.099405     -5.514761      6.314862
  F      -7.211355     -5.369577      4.959565
  C      -7.055834     -4.395976      7.172722
  C      -7.095828     -2.941700      6.773438
  O      -7.059164     -2.074561      7.686509
  C      -7.162599     -2.573256      5.289444
  C      -7.038542     -1.101263      5.010689
  C      -8.123033     -0.349607      4.537675
  C      -7.878504      0.976789      4.178746
  N      -6.696711      1.585645      4.273719
  C      -5.642463      0.893108      4.790078
  C      -5.808461     -0.474190      5.152197
  C      -6.955490     -4.655418      8.555444
  H     -10.331973      0.957608      5.611217
  H     -11.047363      0.413459      7.147403
  H     -11.684537      1.894742      6.357308
  H      -8.563392      0.541925      7.336159
  H      -6.546965      0.066018      8.063918
  H      -4.375308      0.852460      8.981716
  H      -6.055217      7.218038      8.556191
  H      -7.573185      6.286489      8.464650
  H      -8.191952      5.341434      6.323699
  H      -7.475369      4.050114      4.298989
  H      -4.009688      5.983751      7.246331
  H      -8.140537      4.028135      8.468388
  H       1.229952     -3.246632      7.890020
  H      -0.231753     -2.689946      8.768465
  H       0.068803     -4.430757      8.541945
  H       0.557285     -4.885528      6.107735
  H       0.932492     -5.796028      4.022895
  H       0.148821     -6.165691      1.683109
  H      -2.698462     -2.804054      0.436494
  H      -4.442450     -3.157190      0.402841
  H      -6.096314     -1.378691      0.922443
  H      -6.539492      0.943856      1.746036
  H      -1.873079     -0.695421      1.593690
  H      -2.486351     -3.275419      4.762050
  H      -6.610025     -7.877413     13.271082
  H      -5.778307     -6.323927     12.970738
  H      -7.537991     -6.373009     13.048882
  H      -6.808238     -5.200699     10.977161
  H      -6.882449     -8.058202      8.580859
  H      -7.070697     -7.647138      6.102265
  H      -8.105169     -2.980844      4.878732
  H      -6.362003     -3.129388      4.754999
  H      -9.108576     -0.796450      4.403977
  H      -8.694352      1.584750      3.770256
  H      -4.956196     -1.068106      5.477540
  H      -6.926530     -3.785314      9.218050
  N      -4.312437      4.165568      2.079006
  N      -4.960003      4.516178      0.966263
  H      -5.957329      4.269838      0.989106
  H      -4.811227      5.505440      0.680348
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.682976129096
  N      -3.289681      4.542873      4.953772
  Mo     -3.916486      3.134085      3.484821
  N      -4.462075      1.542829      4.885569
  C      -3.439138      0.829567      5.645634
  C      -2.344951      1.757449      6.135082
  N      -1.690647      2.407543      5.004364
  C      -1.054566      3.685721      5.295720
  C      -2.095994      4.701070      5.751587
  C      -0.833555      1.515857      4.222468
  C      -1.015285      1.828252      2.730913
  N      -2.421796      1.976315      2.451796
  H      -1.664495      5.715432      5.663680
  H      -2.325095      4.555819      6.824506
  H      -0.585035      4.030927      4.364189
  H      -0.253429      3.596414      6.057440
  H      -0.547295      1.038724      2.120939
  H      -0.499258      2.770239      2.473578
  H      -1.154617      0.481029      4.404960
  H       0.230563      1.594501      4.533266
  H      -3.890490      0.359392      6.537342
  H      -2.996494      0.000518      5.057112
  H      -2.800735      2.529681      6.766466
  H      -1.625468      1.191678      6.762634
  C     -10.837807      1.349086      6.490028
  C      -9.830959      2.187238      7.250250
  O     -10.020125      3.364703      7.528889
  N      -8.691163      1.503503      7.608028
  C      -7.516011      1.995725      8.208359
  C      -6.454062      1.096690      8.360407
  C      -5.247769      1.530260      8.887449
  C      -5.101592      2.860506      9.263856
  F      -3.884834      3.267447      9.712150
  C      -6.137279      3.784441      9.119498
  C      -5.942843      5.249862      9.396521
  O      -5.300637      5.677009     10.371059
  C      -6.529721      6.217152      8.345236
  C      -6.171970      5.724820      6.963759
  C      -7.152282      5.242002      6.080447
  C      -6.751909      4.533432      4.954665
  N      -5.466194      4.327799      4.669636
  C      -4.495763      4.885770      5.449971
  C      -4.825274      5.589437      6.627399
  C      -7.352717      3.329373      8.594904
  C       0.198561     -3.562966      8.041331
  C      -0.614434     -3.443811      6.761560
  O      -1.505019     -2.612884      6.609530
  N      -0.253582     -4.360512      5.794241
  C      -0.752651     -4.513288      4.486979
  C      -0.039026     -5.344313      3.607272
  C      -0.472238     -5.532420      2.297687
  C      -1.611127     -4.866216      1.859289
  F      -2.024718     -5.071559      0.577973
  C      -2.355753     -4.047549      2.708258
  C      -3.600779     -3.320323      2.305482
  O      -4.510640     -3.191873      3.106130
  C      -3.653385     -2.634032      0.931710
  C      -3.933638     -1.165948      1.167543
  C      -5.254464     -0.681483      1.156793
  C      -5.494700      0.609056      1.628701
  N      -4.517609      1.413387      2.058487
  C      -3.210810      0.994759      1.979851
  C      -2.892010     -0.319450      1.547231
  C      -1.923640     -3.893097      4.035704
  C      -6.560624     -6.774464     12.789433
  C      -6.683647     -7.107841     11.308548
  O      -6.689929     -8.257687     10.873108
  N      -6.769573     -5.991380     10.514691
  C      -6.866077     -5.897983      9.117848
  C      -6.895680     -7.012886      8.255132
  C      -6.979199     -6.812987      6.884437
  C      -7.040229     -5.526764      6.367323
  F      -7.128887     -5.411867      5.021469
  C      -7.019362     -4.392368      7.192923
  C      -7.073155     -2.951920      6.762761
  O      -7.089558     -2.074973      7.636789
  C      -7.112433     -2.608841      5.285563
  C      -7.010764     -1.141645      4.975946
  C      -8.100268     -0.409506      4.479428
  C      -7.867996      0.920114      4.116016
  N      -6.699040      1.550913      4.227879
  C      -5.643343      0.873007      4.763845
  C      -5.792427     -0.494475      5.129216
  C      -6.930276     -4.619439      8.572171
  H     -10.406389      1.021123      5.531849
  H     -11.116310      0.448252      7.056733
  H     -11.730956      1.951381      6.299942
  H      -8.620058      0.546619      7.256238
  H      -6.570253      0.059696      8.031137
  H      -4.408806      0.846204      8.980751
  H      -6.106384      7.207036      8.563767
  H      -7.623238      6.277444      8.466029
  H      -8.212138      5.332236      6.317160
  H      -7.473838      4.055017      4.295862
  H      -4.042410      5.950843      7.294058
  H      -8.180383      4.015316      8.466712
  H       1.266873     -3.395220      7.840744
  H      -0.152814     -2.813746      8.758191
  H       0.091109     -4.568799      8.482241
  H       0.529529     -4.966146      6.030372
  H       0.866450     -5.850130      3.952547
  H       0.063197     -6.189710      1.613912
  H      -2.709286     -2.775046      0.392573
  H      -4.462482     -3.105102      0.344744
  H      -6.087033     -1.320452      0.852484
  H      -6.509900      1.003911      1.704638
  H      -1.861940     -0.683595      1.583291
  H      -2.505111     -3.270030      4.706787
  H      -6.511485     -7.706621     13.350286
  H      -5.645851     -6.180899     12.991089
  H      -7.429063     -6.190742     13.134850
  H      -6.751375     -5.098139     11.005454
  H      -6.848056     -8.013590      8.668399
  H      -7.001161     -7.661319      6.198930
  H      -8.035781     -3.046074      4.868489
  H      -6.293915     -3.148785      4.782291
  H      -9.079188     -0.869837      4.336617
  H      -8.687141      1.515297      3.691878
  H      -4.936311     -1.072784      5.475951
  H      -6.909065     -3.734802      9.215037
  N      -4.267609      4.183271      2.125981
  N      -4.891391      4.549439      1.021353
  H      -5.892191      4.292280      0.971898
  H      -4.732334      5.493696      0.761094
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.681919110690
  N      -3.277006      4.536341      4.905811
  Mo     -3.923976      3.110852      3.456322
  N      -4.455330      1.541513      4.891207
  C      -3.428493      0.828905      5.646426
  C      -2.324416      1.759864      6.108433
  N      -1.682592      2.400125      4.962659
  C      -1.044269      3.686100      5.233318
  C      -2.081663      4.709854      5.689771
  C      -0.839957      1.497372      4.177299
  C      -1.039481      1.795927      2.690199
  N      -2.443063      1.945489      2.433156
  H      -1.658846      5.727172      5.584096
  H      -2.300142      4.577140      6.766770
  H      -0.587534      4.028175      4.290911
  H      -0.235206      3.603322      5.987008
  H      -0.583574      0.997892      2.079265
  H      -0.528025      2.735180      2.421107
  H      -1.159473      0.462970      4.371623
  H       0.221982      1.576544      4.469616
  H      -3.866730      0.369785      6.551275
  H      -3.000003     -0.009508      5.057929
  H      -2.772504      2.540569      6.739188
  H      -1.599627      1.197719      6.733458
  C     -10.855930      1.362700      6.506414
  C      -9.839696      2.204726      7.245944
  O     -10.035472      3.388957      7.509600
  N      -8.690679      1.518949      7.591668
  C      -7.499114      2.011123      8.185141
  C      -6.425683      1.100441      8.349619
  C      -5.203005      1.528264      8.894472
  C      -5.050022      2.858219      9.265655
  F      -3.818999      3.257590      9.720042
  C      -6.096213      3.792865      9.106816
  C      -5.891131      5.255232      9.377863
  O      -5.236449      5.670083     10.343824
  C      -6.472191      6.222320      8.324195
  C      -6.132328      5.729848      6.940144
  C      -7.125297      5.244002      6.070810
  C      -6.738651      4.522901      4.941326
  N      -5.457929      4.312611      4.643611
  C      -4.476934      4.881067      5.412123
  C      -4.790946      5.593986      6.588695
  C      -7.325261      3.344776      8.571240
  C       0.234828     -3.484996      8.071820
  C      -0.599499     -3.380698      6.809399
  O      -1.512387     -2.560365      6.675096
  N      -0.224665     -4.290971      5.835092
  C      -0.725457     -4.454847      4.534533
  C       0.011844     -5.263124      3.643149
  C      -0.415339     -5.457698      2.335438
  C      -1.570150     -4.820600      1.907549
  F      -1.978997     -5.029396      0.626207
  C      -2.336760     -4.025309      2.767916
  C      -3.597682     -3.328223      2.371376
  O      -4.522698     -3.226442      3.175516
  C      -3.649794     -2.652221      0.998256
  C      -3.943394     -1.196872      1.217141
  C      -5.259435     -0.724209      1.210101
  C      -5.504293      0.555386      1.657311
  N      -4.535614      1.365499      2.066185
  C      -3.229717      0.960605      1.983793
  C      -2.910990     -0.346670      1.570204
  C      -1.912107     -3.866335      4.094742
  C      -6.629393     -6.974788     12.742768
  C      -6.701167     -7.225040     11.253580
  O      -6.664590     -8.349571     10.770954
  N      -6.810985     -6.068675     10.501180
  C      -6.899010     -5.920124      9.107396
  C      -6.904970     -7.009028      8.219886
  C      -6.996804     -6.770800      6.848802
  C      -7.077588     -5.470414      6.358398
  F      -7.174804     -5.313694      5.007544
  C      -7.069196     -4.358780      7.210636
  C      -7.129135     -2.919368      6.786945
  O      -7.158930     -2.049287      7.630584
  C      -7.153781     -2.583830      5.313213
  C      -7.037422     -1.117097      5.012786
  C      -8.118419     -0.374481      4.520576
  C      -7.875669      0.950740      4.160466
  N      -6.698369      1.566834      4.264637
  C      -5.645765      0.879099      4.793025
  C      -5.812469     -0.486190      5.164353
  C      -6.982921     -4.621779      8.589289
  H     -10.441664      1.020330      5.553380
  H     -11.128026      0.470075      7.083644
  H     -11.746336      1.968793      6.321406
  H      -8.623385      0.560434      7.255254
  H      -6.547029      0.063354      8.027792
  H      -4.354242      0.841370      9.005675
  H      -6.040198      7.209239      8.536947
  H      -7.564016      6.288682      8.454174
  H      -8.182276      5.334545      6.317794
  H      -7.471262      4.040262      4.291222
  H      -4.000475      5.961430      7.245050
  H      -8.152705      4.037254      8.439772
  H       1.295001     -3.297906      7.856205
  H      -0.123885     -2.742706      8.791741
  H       0.154955     -4.489156      8.515554
  H       0.576382     -4.877650      6.059472
  H       0.931085     -5.743834      3.979081
  H       0.138631     -6.096583      1.643880
  H      -2.702714     -2.784646      0.461179
  H      -4.447700     -3.133152      0.422163
  H      -6.085186     -1.366913      0.923623
  H      -6.514809      0.936163      1.730808
  H      -1.883186     -0.698797      1.600709
  H      -2.511674     -3.262751      4.773032
  H      -6.560219     -7.938935     13.266246
  H      -5.758029     -6.370699     12.988572
  H      -7.519865     -6.434546     13.088553
  H      -6.826932     -5.196299     11.020428
  H      -6.841960     -8.023928      8.611390
  H      -7.008500     -7.600502      6.140770
  H      -8.078624     -3.012618      4.890461
  H      -6.336310     -3.130888      4.814725
  H      -9.101625     -0.825110      4.379568
  H      -8.690295      1.554639      3.743639
  H      -4.963476     -1.074333      5.502574
  H      -6.976958     -3.754533      9.251898
  N      -4.308503      4.160053      2.063197
  N      -4.970350      4.515237      0.941958
  H      -5.955265      4.291887      1.000861
  H      -4.818379      5.528688      0.730698
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.684272142667
  N      -3.264797      4.539844      4.928727
  Mo     -3.911418      3.119963      3.466957
  N      -4.454132      1.539254      4.875616
  C      -3.427517      0.826055      5.631094
  C      -2.324571      1.753446      6.106822
  N      -1.674097      2.398017      4.968495
  C      -1.032203      3.679935      5.249431
  C      -2.064935      4.703185      5.709289
  C      -0.832137      1.498058      4.180739
  C      -1.026950      1.802374      2.695184
  N      -2.428819      1.957409      2.434990
  H      -1.634977      5.717711      5.608714
  H      -2.277194      4.568080      6.784707
  H      -0.567364      4.020433      4.311097
  H      -0.224445      3.590500      6.006348
  H      -0.571421      1.006926      2.081567
  H      -0.509741      2.740899      2.433925
  H      -1.154937      0.466906      4.370306
  H       0.229383      1.574000      4.479703
  H      -3.868886      0.359478      6.525492
  H      -2.997029     -0.006456      5.041042
  H      -2.770872      2.531812      6.740266
  H      -1.601190      1.189141      6.728694
  C     -10.788501      1.296048      6.524836
  C      -9.797632      2.159985      7.284643
  O     -10.023172      3.353582      7.544004
  N      -8.654726      1.486617      7.619743
  C      -7.484489      1.987517      8.199906
  C      -6.413686      1.085801      8.358485
  C      -5.203267      1.521067      8.891404
  C      -5.056237      2.856120      9.261621
  F      -3.842642      3.263232      9.686040
  C      -6.096611      3.781613      9.117408
  C      -5.889592      5.236366      9.390582
  O      -5.251649      5.625594     10.338037
  C      -6.468677      6.208138      8.350889
  C      -6.127163      5.727373      6.961784
  C      -7.121014      5.246779      6.087426
  C      -6.731550      4.531581      4.956302
  N      -5.447300      4.325261      4.661724
  C      -4.468960      4.886217      5.431204
  C      -4.785593      5.593723      6.612284
  C      -7.320581      3.325720      8.586669
  C       0.045292     -3.424860      8.116396
  C      -0.738654     -3.352760      6.822735
  O      -1.641968     -2.542954      6.635277
  N      -0.336162     -4.279063      5.882450
  C      -0.801206     -4.459653      4.568838
  C      -0.048881     -5.283816      3.708104
  C      -0.449390     -5.492887      2.392223
  C      -1.591333     -4.854140      1.925376
  F      -1.973238     -5.083561      0.641311
  C      -2.372527     -4.041246      2.752867
  C      -3.625329     -3.336797      2.325216
  O      -4.559258     -3.222834      3.117460
  C      -3.666971     -2.656844      0.947986
  C      -3.952429     -1.188760      1.173771
  C      -5.278143     -0.699848      1.164293
  C      -5.515874      0.593930      1.632257
  N      -4.529617      1.397407      2.054263
  C      -3.220762      0.979266      1.969220
  C      -2.909695     -0.340607      1.543422
  C      -1.973345     -3.868840      4.088262
  C      -6.533906     -6.917045     12.739591
  C      -6.634654     -7.186648     11.247395
  O      -6.626072     -8.324490     10.764215
  N      -6.747372     -6.036694     10.486318
  C      -6.852928     -5.903563      9.090079
  C      -6.871395     -7.003224      8.209630
  C      -6.971630     -6.780276      6.839263
  C      -7.052820     -5.483906      6.341548
  F      -7.155125     -5.342266      4.994445
  C      -7.037702     -4.362000      7.184384
  C      -7.104577     -2.923751      6.755853
  O      -7.124110     -2.046784      7.604095
  C      -7.143434     -2.590004      5.281210
  C      -7.029623     -1.124220      4.977989
  C      -8.113773     -0.382945      4.479950
  C      -7.871034      0.943938      4.118292
  N      -6.692972      1.560426      4.231176
  C      -5.639063      0.874313      4.765213
  C      -5.804237     -0.491256      5.131502
  C      -6.939641     -4.610664      8.562723
  H     -10.349096      0.970699      5.570493
  H     -11.057863      0.390720      7.090363
  H     -11.690300      1.888531      6.333392
  H      -8.572135      0.531103      7.283476
  H      -6.540194      0.051518      8.028573
  H      -4.363470      0.835456      8.988204
  H      -6.044023      7.195731      8.576896
  H      -7.560955      6.269044      8.476170
  H      -8.178811      5.334529      6.334721
  H      -7.459138      4.048433      4.302917
  H      -3.995129      5.952780      7.273546
  H      -8.154516      4.013135      8.453060
  H       1.119155     -3.237098      7.938210
  H      -0.342713     -2.670676      8.806118
  H      -0.053493     -4.415955      8.575441
  H       0.452304     -4.861383      6.143660
  H       0.859680     -5.766693      4.075256
  H       0.114680     -6.145711      1.725881
  H      -2.718482     -2.801519      0.415919
  H      -4.469036     -3.131717      0.359062
  H      -6.111179     -1.337041      0.869388
  H      -6.533531      0.988262      1.713873
  H      -1.880011     -0.703188      1.577475
  H      -2.582461     -3.251322      4.741565
  H      -6.470319     -7.877236     13.266200
  H      -5.641151     -6.319878     12.971433
  H      -7.414080     -6.356645     13.101520
  H      -6.749495     -5.158017     10.999994
  H      -6.806544     -8.013543      8.609344
  H      -6.988382     -7.616419      6.140250
  H      -8.068733     -3.021472      4.867100
  H      -6.334511     -3.137511      4.776725
  H      -9.097141     -0.835497      4.335346
  H      -8.686048      1.546513      3.693972
  H      -4.953782     -1.080407      5.476218
  H      -6.926132     -3.736897      9.217626
  N      -4.285986      4.178574      2.096190
  N      -4.934494      4.559002      0.999198
  H      -5.938787      4.315020      1.008390
  H      -4.780395      5.523545      0.665034
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.684035090324
  N      -3.278151      4.527136      4.930764
  Mo     -3.913076      3.124445      3.460760
  N      -4.448159      1.536079      4.872443
  C      -3.423965      0.819984      5.626970
  C      -2.326320      1.748652      6.109207
  N      -1.677081      2.397677      4.973945
  C      -1.041180      3.679243      5.256665
  C      -2.080725      4.694279      5.717966
  C      -0.827828      1.503938      4.187445
  C      -1.015184      1.817372      2.699345
  N      -2.420536      1.968356      2.428771
  H      -1.654951      5.711168      5.622775
  H      -2.302589      4.551979      6.792700
  H      -0.583070      4.026458      4.319476
  H      -0.234056      3.593016      6.010571
  H      -0.552831      1.025732      2.086475
  H      -0.499736      2.758506      2.439210
  H      -1.151138      0.470321      4.369864
  H       0.237141      1.578052      4.491309
  H      -3.869791      0.352076      6.522902
  H      -2.988007     -0.011551      5.037062
  H      -2.779493      2.522470      6.741348
  H      -1.605954      1.182376      6.734702
  C     -10.793591      1.292960      6.538165
  C      -9.782606      2.140837      7.282314
  O      -9.978242      3.323457      7.562129
  N      -8.633300      1.463683      7.636408
  C      -7.459178      1.959673      8.233286
  C      -6.399902      1.059562      8.388469
  C      -5.198742      1.492189      8.897679
  C      -5.053037      2.826126      9.260608
  F      -3.836831      3.233150      9.704286
  C      -6.086986      3.751213      9.117681
  C      -5.894022      5.215184      9.391729
  O      -5.249436      5.625977     10.342669
  C      -6.487497      6.186110      8.349089
  C      -6.145818      5.703889      6.960839
  C      -7.133359      5.222412      6.083973
  C      -6.740061      4.515743      4.952262
  N      -5.455450      4.309988      4.657564
  C      -4.480132      4.869674      5.434078
  C      -4.801992      5.572774      6.613038
  C      -7.297181      3.295701      8.608567
  C       0.031857     -3.446535      8.094320
  C      -0.749186     -3.357345      6.797032
  O      -1.650323     -2.548274      6.615202
  N      -0.347121     -4.273438      5.849042
  C      -0.810675     -4.443262      4.532961
  C      -0.059705     -5.262104      3.675416
  C      -0.457405     -5.465917      2.359228
  C      -1.597783     -4.824993      1.890884
  F      -1.974740     -5.045555      0.603120
  C      -2.378456     -4.017643      2.715947
  C      -3.626392     -3.316411      2.279701
  O      -4.559717     -3.204227      3.057188
  C      -3.659592     -2.635709      0.906413
  C      -3.932680     -1.167251      1.145104
  C      -5.252535     -0.680744      1.137541
  C      -5.492202      0.605627      1.612084
  N      -4.513391      1.403971      2.043133
  C      -3.207737      0.987467      1.959303
  C      -2.890630     -0.323930      1.523539
  C      -1.982987     -3.850121      4.052397
  C      -6.597703     -6.788342     12.785407
  C      -6.685635     -7.119032     11.304657
  O      -6.655341     -8.267113     10.875579
  N      -6.787450     -6.004090     10.503803
  C      -6.867620     -5.909940      9.104606
  C      -6.869210     -7.023323      8.242445
  C      -6.942360     -6.822075      6.869741
  C      -7.018714     -5.535952      6.349914
  F      -7.094247     -5.422176      5.003706
  C      -7.022032     -4.402089      7.175761
  C      -7.092071     -2.957617      6.749902
  O      -7.120438     -2.082598      7.643532
  C      -7.121035     -2.605174      5.266367
  C      -7.011628     -1.135070      4.971279
  C      -8.097773     -0.394546      4.483797
  C      -7.859847      0.935424      4.125873
  N      -6.685933      1.556975      4.232112
  C      -5.632658      0.871242      4.759761
  C      -5.789750     -0.495509      5.124355
  C      -6.945451     -4.631181      8.556063
  H     -10.379802      0.976459      5.573066
  H     -11.059250      0.384968      7.105119
  H     -11.687278      1.890259      6.369229
  H      -8.559621      0.501656      7.295040
  H      -6.519372      0.021816      8.071503
  H      -4.354550      0.808475      8.998752
  H      -6.061547      7.176045      8.566997
  H      -7.580801      6.245643      8.485127
  H      -8.192044      5.307192      6.328708
  H      -7.467928      4.037958      4.298232
  H      -4.014918      5.935918      7.274607
  H      -8.124119      3.982156      8.479755
  H       1.102125     -3.260357      7.916691
  H      -0.352452     -2.697595      8.793581
  H      -0.068961     -4.447534      8.542644
  H       0.440605     -4.861215      6.107248
  H       0.846971     -5.747672      4.043321
  H       0.106464     -6.115241      1.692401
  H      -2.710488     -2.782347      0.378500
  H      -4.467170     -3.097033      0.312639
  H      -6.083445     -1.315683      0.831514
  H      -6.504722      0.998760      1.688216
  H      -1.862639     -0.686902      1.556055
  H      -2.592984     -3.237449      4.706626
  H      -6.534734     -7.719380     13.350917
  H      -5.700968     -6.173202     12.997343
  H      -7.482972     -6.225595     13.116341
  H      -6.796933     -5.113165     10.989962
  H      -6.810153     -8.024177      8.656870
  H      -6.943492     -7.668265      6.185377
  H      -8.046644     -3.029634      4.839666
  H      -6.301473     -3.149803      4.760467
  H      -9.078820     -0.849620      4.342257
  H      -8.676074      1.537121      3.708376
  H      -4.936077     -1.079507      5.465707
  H      -6.945726     -3.748020      9.198185
  N      -4.278639      4.180073      2.102552
  N      -4.920413      4.555626      0.996470
  H      -5.917617      4.309639      0.993299
  H      -4.764549      5.542287      0.823905
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.685212705208
  N      -3.259472      4.507174      4.938533
  Mo     -3.907794      3.112152      3.458692
  N      -4.447386      1.519854      4.868001
  C      -3.424422      0.797633      5.615595
  C      -2.320690      1.717726      6.097368
  N      -1.669015      2.370037      4.967073
  C      -1.027781      3.648421      5.254730
  C      -2.061055      4.666382      5.721400
  C      -0.827345      1.478788      4.172327
  C      -1.017265      1.801006      2.689368
  N      -2.419993      1.959405      2.424881
  H      -1.631677      5.681660      5.629288
  H      -2.277422      4.521791      6.795726
  H      -0.564342      3.996767      4.320089
  H      -0.221795      3.556411      6.009959
  H      -0.562849      1.010974      2.070644
  H      -0.497265      2.740286      2.437066
  H      -1.154104      0.444777      4.347679
  H       0.235972      1.547947      4.473352
  H      -3.868586      0.326907      6.509133
  H      -2.993635     -0.033605      5.021827
  H      -2.766142      2.490441      6.735108
  H      -1.602915      1.145133      6.717653
  C     -10.778336      1.263488      6.545163
  C      -9.773093      2.118001      7.290976
  O      -9.976820      3.299024      7.557965
  N      -8.626208      1.445295      7.616390
  C      -7.454878      1.945691      8.193837
  C      -6.393251      1.050416      8.337334
  C      -5.181994      1.483230      8.884533
  C      -5.034317      2.810249      9.274982
  F      -3.814164      3.217019      9.740596
  C      -6.073133      3.733037      9.126895
  C      -5.881567      5.195453      9.415163
  O      -5.253330      5.613810     10.397440
  C      -6.463232      6.167019      8.367420
  C      -6.118678      5.685264      6.979420
  C      -7.110221      5.211227      6.102223
  C      -6.723336      4.509422      4.966113
  N      -5.441878      4.302426      4.667547
  C      -4.460376      4.853530      5.443796
  C      -4.775248      5.551979      6.628792
  C      -7.290939      3.277394      8.587428
  C      -0.051149     -3.390689      8.122402
  C      -0.827063     -3.310390      6.823256
  O      -1.730801     -2.501593      6.631680
  N      -0.409703     -4.227756      5.880577
  C      -0.854876     -4.403381      4.559429
  C      -0.079895     -5.212128      3.705244
  C      -0.454005     -5.415133      2.379263
  C      -1.594743     -4.786318      1.898449
  F      -1.948976     -5.004957      0.600793
  C      -2.399302     -3.991833      2.721359
  C      -3.649897     -3.302982      2.274614
  O      -4.603358     -3.211038      3.044394
  C      -3.666502     -2.622465      0.900747
  C      -3.942925     -1.161194      1.135065
  C      -5.260205     -0.673896      1.128251
  C      -5.495792      0.608624      1.604911
  N      -4.516049      1.401765      2.039082
  C      -3.211339      0.985536      1.950416
  C      -2.899747     -0.322963      1.510564
  C      -2.026463     -3.823294      4.065103
  C      -6.568206     -6.784550     12.785223
  C      -6.637167     -7.103980     11.306893
  O      -6.584082     -8.248624     10.870291
  N      -6.759920     -5.984058     10.512149
  C      -6.847459     -5.887312      9.112111
  C      -6.842646     -7.003565      8.248513
  C      -6.933943     -6.806592      6.870587
  C      -7.027015     -5.520727      6.349726
  F      -7.124402     -5.407870      4.996069
  C      -7.032408     -4.383778      7.177855
  C      -7.112155     -2.946595      6.738126
  O      -7.174089     -2.063406      7.593361
  C      -7.117336     -2.614523      5.262408
  C      -7.010622     -1.147982      4.958842
  C      -8.095727     -0.412838      4.456515
  C      -7.858329      0.917590      4.102524
  N      -6.685917      1.542475      4.221286
  C      -5.632690      0.858230      4.755843
  C      -5.790605     -0.507303      5.120757
  C      -6.944721     -4.608103      8.562280
  H     -10.344256      0.913621      5.592507
  H     -11.036450      0.379423      7.127567
  H     -11.693351      1.856783      6.341939
  H      -8.550488      0.487640      7.273207
  H      -6.515946      0.017130      8.001469
  H      -4.341336      0.800523      8.983909
  H      -6.037931      7.153914      8.588198
  H      -7.554712      6.228829      8.495029
  H      -8.167672      5.300115      6.350356
  H      -7.453234      4.037062      4.309592
  H      -3.984298      5.907430      7.290584
  H      -8.118649      3.958578      8.465484
  H       1.019633     -3.208271      7.951706
  H      -0.439220     -2.637545      8.810657
  H      -0.152882     -4.385033      8.577722
  H       0.381492     -4.807868      6.146572
  H       0.828032     -5.686723      4.082706
  H       0.130153     -6.054472      1.714226
  H      -2.713242     -2.765850      0.379601
  H      -4.462430     -3.085721      0.302678
  H      -6.093303     -1.305823      0.824114
  H      -6.508082      1.003272      1.684638
  H      -1.872419     -0.688125      1.540779
  H      -2.654619     -3.218014      4.713068
  H      -6.490387     -7.720503     13.346025
  H      -5.695315     -6.154719     13.007531
  H      -7.464337     -6.241151     13.108514
  H      -6.785726     -5.093219     11.002296
  H      -6.770520     -8.004535      8.664992
  H      -6.936816     -7.656773      6.182243
  H      -8.029297     -3.050683      4.828023
  H      -6.293445     -3.157400      4.777966
  H      -9.075796     -0.870780      4.306149
  H      -8.674297      1.517257      3.678419
  H      -4.938052     -1.090358      5.468821
  H      -6.948741     -3.721948      9.206190
  N      -4.272428      4.186014      2.100985
  N      -4.925369      4.584239      1.001318
  H      -5.923077      4.367222      1.024801
  H      -4.762529      5.547164      0.739945
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.683445683267
  N      -3.246559      4.502936      4.918517
  Mo     -3.902141      3.097319      3.452251
  N      -4.445261      1.513337      4.851401
  C      -3.421727      0.795390      5.611205
  C      -2.316239      1.718382      6.090038
  N      -1.660183      2.361092      4.953119
  C      -1.013093      3.637680      5.234062
  C      -2.043886      4.665134      5.696935
  C      -0.823389      1.458046      4.162765
  C      -1.017309      1.771842      2.676026
  N      -2.420702      1.935508      2.418070
  H      -1.613744      5.679734      5.593360
  H      -2.256038      4.529973      6.774893
  H      -0.551432      3.979397      4.294325
  H      -0.203240      3.544081      5.988156
  H      -0.566642      0.975496      2.058954
  H      -0.496096      2.709471      2.416091
  H      -1.153960      0.426621      4.348544
  H       0.240197      1.525080      4.459968
  H      -3.867158      0.330386      6.507175
  H      -2.991052     -0.039613      5.021941
  H      -2.763880      2.498056      6.722889
  H      -1.597406      1.148235      6.716404
  C     -10.786433      1.261649      6.517998
  C      -9.787412      2.117037      7.272692
  O     -10.010617      3.303117      7.554122
  N      -8.628974      1.445313      7.602334
  C      -7.446972      1.949204      8.200701
  C      -6.357702      1.044204      8.376789
  C      -5.142442      1.483372      8.918387
  C      -5.006814      2.818544      9.283082
  F      -3.796199      3.229876      9.692294
  C      -6.059311      3.745485      9.130605
  C      -5.855410      5.203939      9.405443
  O      -5.208619      5.598195     10.360967
  C      -6.429653      6.177128      8.359313
  C      -6.092948      5.692508      6.970951
  C      -7.090761      5.217906      6.099584
  C      -6.709147      4.503556      4.964461
  N      -5.428802      4.293289      4.661858
  C      -4.444989      4.849273      5.429891
  C      -4.753924      5.552367      6.615286
  C      -7.289174      3.289171      8.588140
  C      -0.066839     -3.309056      8.167336
  C      -0.841359     -3.246155      6.865437
  O      -1.769101     -2.454723      6.681534
  N      -0.404852     -4.162750      5.921184
  C      -0.850124     -4.357513      4.605099
  C      -0.060105     -5.160915      3.754895
  C      -0.437282     -5.390740      2.441119
  C      -1.593436     -4.791567      1.963540
  F      -1.952669     -5.038474      0.679547
  C      -2.409187     -3.998185      2.778046
  C      -3.672940     -3.336166      2.327158
  O      -4.615242     -3.223024      3.095808
  C      -3.693538     -2.667299      0.948790
  C      -3.961968     -1.195228      1.162440
  C      -5.281105     -0.699067      1.153612
  C      -5.510363      0.590341      1.617125
  N      -4.522062      1.383866      2.040794
  C      -3.214656      0.961921      1.950150
  C      -2.912365     -0.356302      1.524862
  C      -2.034736     -3.805538      4.113067
  C      -6.506649     -6.911202     12.719777
  C      -6.605400     -7.170863     11.230090
  O      -6.585910     -8.301520     10.743038
  N      -6.729791     -6.019300     10.475504
  C      -6.839655     -5.883084      9.082936
  C      -6.849997     -6.979345      8.206494
  C      -6.962785     -6.756633      6.836693
  C      -7.064532     -5.463639      6.335447
  F      -7.184077     -5.320160      4.986944
  C      -7.055127     -4.345351      7.175207
  C      -7.140175     -2.915095      6.737424
  O      -7.168341     -2.040078      7.573204
  C      -7.182922     -2.594509      5.258326
  C      -7.049614     -1.131637      4.946418
  C      -8.121946     -0.376780      4.451708
  C      -7.864212      0.946078      4.090076
  N      -6.681867      1.550861      4.202795
  C      -5.636365      0.853122      4.735278
  C      -5.816971     -0.513348      5.098353
  C      -6.942858     -4.592276      8.554441
  H     -10.369654      0.965355      5.548911
  H     -11.045222      0.332511      7.064937
  H     -11.682006      1.852431      6.366890
  H      -8.542958      0.490226      7.263440
  H      -6.477103      0.007406      8.049668
  H      -4.290588      0.803541      9.019203
  H      -5.997613      7.163018      8.581349
  H      -7.521510      6.244811      8.486541
  H      -8.146629      5.310261      6.351029
  H      -7.442808      4.027341      4.312864
  H      -3.960310      5.909600      7.272714
  H      -8.132597      3.981102      8.441183
  H       1.001528     -3.093664      7.995805
  H      -0.480040     -2.565828      8.864483
  H      -0.145011     -4.311439      8.620223
  H       0.398494     -4.726286      6.186122
  H       0.858779     -5.613189      4.130859
  H       0.155784     -6.028860      1.783635
  H      -2.739655     -2.827809      0.428390
  H      -4.500511     -3.131816      0.359322
  H      -6.118109     -1.331322      0.861987
  H      -6.523451      0.989521      1.700461
  H      -1.885428     -0.726288      1.558206
  H      -2.673480     -3.203519      4.755617
  H      -6.436861     -7.873076     13.241501
  H      -5.622172     -6.310754     12.952311
  H      -7.389051     -6.362272     13.083344
  H      -6.739962     -5.143622     10.990729
  H      -6.771556     -7.988178      8.607692
  H      -6.976017     -7.591182      6.138608
  H      -8.125479     -3.016337      4.852559
  H      -6.379212     -3.153786      4.747118
  H      -9.109419     -0.816352      4.309672
  H      -8.670479      1.558567      3.668016
  H      -4.976338     -1.110994      5.443630
  H      -6.936867     -3.720588      9.207321
  N      -4.285292      4.167712      2.096410
  N      -4.947815      4.558744      1.018603
  H      -5.954564      4.305484      1.042630
  H      -4.804000      5.564294      0.761324
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.686111959494
  N      -3.250517      4.507090      4.913180
  Mo     -3.901611      3.110080      3.436198
  N      -4.427281      1.519044      4.849297
  C      -3.399096      0.802386      5.597954
  C      -2.295725      1.728897      6.073798
  N      -1.651581      2.377851      4.936896
  C      -1.014080      3.661957      5.216441
  C      -2.048695      4.678729      5.685880
  C      -0.815760      1.482376      4.141043
  C      -1.013387      1.799201      2.659111
  N      -2.415724      1.958296      2.401718
  H      -1.627509      5.696698      5.584122
  H      -2.254716      4.540028      6.761919
  H      -0.560424      4.010506      4.276322
  H      -0.201259      3.574948      5.966320
  H      -0.562421      1.006845      2.038947
  H      -0.495400      2.737738      2.402406
  H      -1.142396      0.450193      4.322268
  H       0.247166      1.551295      4.435925
  H      -3.836914      0.334495      6.495109
  H      -2.969997     -0.030784      5.005167
  H      -2.742006      2.504334      6.710489
  H      -1.572442      1.162088      6.693494
  C     -10.767653      1.252760      6.570470
  C      -9.756791      2.101927      7.310020
  O      -9.962590      3.287173      7.572778
  N      -8.605014      1.426274      7.649428
  C      -7.426480      1.925953      8.236273
  C      -6.356488      1.022664      8.396734
  C      -5.148095      1.458451      8.912008
  C      -5.002349      2.794472      9.273515
  F      -3.782318      3.201784      9.713204
  C      -6.042772      3.720644      9.127940
  C      -5.842479      5.180484      9.400346
  O      -5.202496      5.580726     10.351318
  C      -6.430314      6.153086      8.361413
  C      -6.099578      5.679623      6.968151
  C      -7.097124      5.203767      6.096829
  C      -6.714345      4.499846      4.956569
  N      -5.432234      4.295124      4.651698
  C      -4.449347      4.850335      5.423438
  C      -4.760302      5.550309      6.608971
  C      -7.261903      3.264860      8.612100
  C      -0.227674     -3.289720      8.191464
  C      -0.959933     -3.234797      6.862713
  O      -1.847836     -2.428213      6.619418
  N      -0.524992     -4.171670      5.957033
  C      -0.935725     -4.367787      4.625041
  C      -0.141008     -5.186990      3.805187
  C      -0.479530     -5.405976      2.468267
  C      -1.605996     -4.784838      1.943553
  F      -1.927634     -5.023623      0.639606
  C      -2.432020     -3.982747      2.733773
  C      -3.677553     -3.308306      2.250587
  O      -4.652990     -3.226361      3.003898
  C      -3.669599     -2.626624      0.869780
  C      -3.939272     -1.160376      1.103139
  C      -5.255145     -0.668327      1.089601
  C      -5.490430      0.612750      1.572334
  N      -4.509998      1.401309      2.014398
  C      -3.205977      0.984943      1.926945
  C      -2.897757     -0.324911      1.487111
  C      -2.093632     -3.796969      4.087803
  C      -6.540946     -6.881547     12.758080
  C      -6.625832     -7.168649     11.263709
  O      -6.590117     -8.309005     10.792923
  N      -6.745652     -6.028674     10.492304
  C      -6.827316     -5.908423      9.095423
  C      -6.807221     -7.012646      8.224385
  C      -6.878743     -6.798077      6.856075
  C      -6.976131     -5.506647      6.348661
  F      -7.048421     -5.374900      5.005053
  C      -7.003742     -4.381181      7.180832
  C      -7.097551     -2.944550      6.746213
  O      -7.154688     -2.067031      7.605135
  C      -7.117014     -2.611383      5.263338
  C      -7.003365     -1.144369      4.958834
  C      -8.086561     -0.402041      4.467546
  C      -7.845347      0.926086      4.110333
  N      -6.668148      1.542735      4.217353
  C      -5.613684      0.855067      4.742946
  C      -5.778878     -0.511494      5.109376
  C      -6.927579     -4.620954      8.559156
  H     -10.356129      0.933468      5.607047
  H     -11.031140      0.346919      7.141540
  H     -11.662499      1.849604      6.400558
  H      -8.529200      0.466927      7.320975
  H      -6.484188     -0.014432      8.078478
  H      -4.303028      0.775319      9.015022
  H      -6.002357      7.140703      8.584277
  H      -7.523223      6.213577      8.498960
  H      -8.153429      5.287107      6.351081
  H      -7.448477      4.023229      4.304874
  H      -3.966910      5.908423      7.266845
  H      -8.092162      3.952500      8.481547
  H       0.853613     -3.117672      8.058445
  H      -0.630179     -2.521744      8.846333
  H      -0.358089     -4.267427      8.665213
  H       0.253022     -4.747840      6.260865
  H       0.755367     -5.656348      4.217174
  H       0.119344     -6.053516      1.830561
  H      -2.709624     -2.774037      0.362760
  H      -4.464733     -3.084492      0.257944
  H      -6.085664     -1.296895      0.778299
  H      -6.499543      1.007480      1.648380
  H      -1.873048     -0.690570      1.520388
  H      -2.738541     -3.185008      4.709353
  H      -6.468378     -7.834391     13.294874
  H      -5.654870     -6.271342     12.992450
  H      -7.433393     -6.327191     13.108230
  H      -6.768790     -5.145759     10.999406
  H      -6.730595     -8.018961      8.630764
  H      -6.861669     -7.637395      6.165258
  H      -8.041659     -3.041244      4.838921
  H      -6.299179     -3.160153      4.763255
  H      -9.068999     -0.853951      4.326645
  H      -8.660371      1.530270      3.693198
  H      -4.928889     -1.099549      5.451407
  H      -6.946392     -3.744041      9.207049
  N      -4.278822      4.188999      2.081021
  N      -4.941238      4.593948      0.993402
  H      -5.939643      4.374574      1.025125
  H      -4.777764      5.575421      0.744527
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.682521183508
  N      -3.241825      4.481251      4.957045
  Mo     -3.891261      3.100457      3.465884
  N      -4.447186      1.503115      4.858033
  C      -3.432701      0.772057      5.612950
  C      -2.329020      1.683608      6.110380
  N      -1.659693      2.332662      4.984703
  C      -1.009072      3.603475      5.278089
  C      -2.040005      4.631339      5.742719
  C      -0.818948      1.432899      4.191998
  C      -0.994455      1.764771      2.703450
  N      -2.399352      1.939440      2.430232
  H      -1.602378      5.643671      5.650576
  H      -2.262589      4.487972      6.820108
  H      -0.539238      3.948192      4.342779
  H      -0.205725      3.503394      6.037714
  H      -0.540753      0.970622      2.084726
  H      -0.462555      2.701172      2.453037
  H      -1.159671      0.402102      4.363780
  H       0.247801      1.486213      4.500221
  H      -3.887512      0.298583      6.500203
  H      -2.999232     -0.058449      5.019934
  H      -2.777416      2.458743      6.746427
  H      -1.621407      1.100875      6.738475
  C     -10.715334      1.183976      6.544939
  C      -9.727651      2.059821      7.295070
  O      -9.952199      3.245080      7.579191
  N      -8.572048      1.400888      7.616624
  C      -7.416047      1.907545      8.201039
  C      -6.365276      1.017127      8.341716
  C      -5.166377      1.445279      8.889720
  C      -5.022040      2.770637      9.283992
  F      -3.806819      3.178848      9.769945
  C      -6.054286      3.690375      9.136386
  C      -5.870574      5.151149      9.436619
  O      -5.255620      5.563836     10.422262
  C      -6.451151      6.127935      8.391633
  C      -6.101921      5.654898      7.001942
  C      -7.091715      5.189292      6.119384
  C      -6.704119      4.496017      4.979576
  N      -5.422952      4.286259      4.681706
  C      -4.441818      4.829986      5.463276
  C      -4.756879      5.521600      6.652305
  C      -7.259080      3.235324      8.598984
  C      -0.183415     -3.304771      8.134459
  C      -0.948159     -3.235136      6.831462
  O      -1.894617     -2.462238      6.659873
  N      -0.480805     -4.130690      5.874298
  C      -0.906727     -4.319366      4.553659
  C      -0.097999     -5.110962      3.716028
  C      -0.458853     -5.344759      2.406089
  C      -1.616637     -4.754680      1.917201
  F      -1.954715     -5.001564      0.632636
  C      -2.448632     -3.969063      2.715039
  C      -3.706147     -3.310693      2.240388
  O      -4.657399     -3.202830      2.981223
  C      -3.712289     -2.640078      0.871071
  C      -3.961305     -1.166125      1.109721
  C      -5.278272     -0.658316      1.100552
  C      -5.498218      0.630725      1.582593
  N      -4.503125      1.408156      2.027535
  C      -3.199716      0.974763      1.942149
  C      -2.901300     -0.340576      1.495552
  C      -2.093460     -3.777005      4.051197
  C      -6.520318     -6.651349     12.796613
  C      -6.572967     -7.011839     11.333031
  O      -6.479941     -8.161093     10.939067
  N      -6.728071     -5.921688     10.504044
  C      -6.824631     -5.856916      9.098568
  C      -6.808637     -6.987025      8.248430
  C      -6.915505     -6.813613      6.863127
  C      -7.029724     -5.537416      6.323494
  F      -7.141250     -5.450984      4.965960
  C      -7.043799     -4.387122      7.139713
  C      -7.142620     -2.950381      6.692787
  O      -7.218050     -2.059598      7.561834
  C      -7.133901     -2.618335      5.217798
  C      -7.020156     -1.152166      4.917488
  C      -8.099383     -0.412153      4.403420
  C      -7.853494      0.918623      4.053397
  N      -6.678950      1.538915      4.185875
  C      -5.633827      0.848221      4.732313
  C      -5.797781     -0.515342      5.095229
  C      -6.945899     -4.590465      8.528456
  H     -10.278565      0.861490      5.584242
  H     -10.951941      0.279073      7.106518
  H     -11.644018      1.762055      6.365458
  H      -8.483218      0.439151      7.264387
  H      -6.488380     -0.012770      8.005420
  H      -4.328520      0.761130      8.998384
  H      -6.030953      7.116902      8.620193
  H      -7.543214      6.186665      8.517388
  H      -8.149742      5.278181      6.366318
  H      -7.432791      4.029848      4.318651
  H      -3.966537      5.871591      7.317551
  H      -8.080010      3.911624      8.482510
  H       0.875086     -3.066179      7.962677
  H      -0.618630     -2.576502      8.848063
  H      -0.236896     -4.326208      8.569292
  H       0.331348     -4.686989      6.136908
  H       0.821615     -5.556542      4.100473
  H       0.148299     -5.976897      1.757314
  H      -2.759019     -2.808826      0.356183
  H      -4.519039     -3.083474      0.270941
  H      -6.121606     -1.279413      0.788313
  H      -6.509160      1.041882      1.660372
  H      -1.876276     -0.722583      1.529784
  H      -2.745816     -3.182884      4.684518
  H      -6.418380     -7.564681     13.387219
  H      -5.665579     -5.986342     12.998033
  H      -7.429277     -6.133596     13.098694
  H      -6.776234     -5.024145     10.969847
  H      -6.719933     -7.979034      8.679312
  H      -6.913936     -7.674444      6.184440
  H      -8.040007     -3.049140      4.775644
  H      -6.310037     -3.161797      4.743103
  H      -9.081111     -0.866595      4.241440
  H      -8.663666      1.522266      3.619627
  H      -4.948757     -1.101573      5.454280
  H      -6.957470     -3.694657      9.162690
  N      -4.253472      4.179163      2.118295
  N      -4.904848      4.590903      1.024420
  H      -5.906328      4.362646      1.023160
  H      -4.739736      5.565751      0.833781
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.687162582124
  N      -3.237293      4.471571      4.939617
  Mo     -3.894719      3.096099      3.447986
  N      -4.434383      1.492035      4.835142
  C      -3.412738      0.765777      5.581713
  C      -2.307941      1.681150      6.072271
  N      -1.651033      2.336846      4.947244
  C      -1.003687      3.608992      5.239642
  C      -2.032114      4.626648      5.715552
  C      -0.816294      1.446532      4.145364
  C      -1.007646      1.780504      2.664305
  N      -2.410612      1.947243      2.403319
  H      -1.600781      5.641068      5.624102
  H      -2.241863      4.478726      6.790706
  H      -0.544304      3.960317      4.305954
  H      -0.193825      3.510828      5.989619
  H      -0.558428      0.992924      2.038877
  H      -0.484300      2.718987      2.417022
  H      -1.149422      0.414363      4.313690
  H       0.248651      1.506997      4.444405
  H      -3.859347      0.289297      6.470215
  H      -2.981637     -0.061529      4.985015
  H      -2.751893      2.451156      6.713174
  H      -1.594035      1.101814      6.690798
  C     -10.733802      1.204726      6.555187
  C      -9.726368      2.054015      7.304508
  O      -9.932171      3.231022      7.590647
  N      -8.571511      1.384991      7.622961
  C      -7.398968      1.889000      8.214253
  C      -6.324466      0.994104      8.366999
  C      -5.116248      1.434185      8.908513
  C      -4.981687      2.766317      9.292107
  F      -3.771619      3.182963      9.732852
  C      -6.027469      3.686503      9.146777
  C      -5.837949      5.149024      9.435380
  O      -5.206002      5.553743     10.405633
  C      -6.420460      6.125697      8.392531
  C      -6.084228      5.645536      7.001768
  C      -7.080645      5.178479      6.126333
  C      -6.700479      4.482577      4.984258
  N      -5.420910      4.275106      4.677548
  C      -4.435056      4.817178      5.453144
  C      -4.743250      5.508008      6.644489
  C      -7.244962      3.225787      8.607778
  C      -0.315579     -3.228888      8.205001
  C      -1.044931     -3.183819      6.878590
  O      -1.952897     -2.392593      6.639583
  N      -0.580039     -4.110101      5.967590
  C      -0.973098     -4.311349      4.632994
  C      -0.149446     -5.112188      3.817199
  C      -0.469316     -5.337596      2.479612
  C      -1.604739     -4.739163      1.948577
  F      -1.904652     -4.979582      0.640035
  C      -2.456127     -3.953092      2.731601
  C      -3.704646     -3.297014      2.231477
  O      -4.683051     -3.214003      2.965651
  C      -3.689394     -2.625020      0.854169
  C      -3.951865     -1.157932      1.087465
  C      -5.267029     -0.659797      1.079724
  C      -5.494814      0.623476      1.566926
  N      -4.508634      1.404692      2.010915
  C      -3.205040      0.981045      1.918656
  C      -2.903048     -0.328997      1.470973
  C      -2.138273     -3.763189      4.088125
  C      -6.485914     -6.734864     12.765192
  C      -6.565998     -7.066155     11.289431
  O      -6.508062     -8.213745     10.858000
  N      -6.705272     -5.954301     10.489176
  C      -6.803831     -5.868874      9.090579
  C      -6.793540     -6.990097      8.235307
  C      -6.898283     -6.804414      6.858027
  C      -7.010478     -5.524759      6.329426
  F      -7.122998     -5.422817      4.977225
  C      -7.021390     -4.383317      7.149477
  C      -7.122598     -2.952024      6.701919
  O      -7.191716     -2.067309      7.555459
  C      -7.135225     -2.627578      5.222537
  C      -7.015226     -1.163155      4.912015
  C      -8.093035     -0.417822      4.411931
  C      -7.844625      0.911113      4.058995
  N      -6.668828      1.527280      4.179872
  C      -5.621626      0.833875      4.713477
  C      -5.789281     -0.532379      5.073334
  C      -6.919185     -4.596333      8.533504
  H     -10.313050      0.888560      5.586668
  H     -10.982728      0.298971      7.120156
  H     -11.647860      1.794109      6.383655
  H      -8.491418      0.429348      7.275637
  H      -6.444158     -0.041471      8.031340
  H      -4.268275      0.756010      9.004281
  H      -5.991266      7.112305      8.612953
  H      -7.511736      6.190585      8.525793
  H      -8.136704      5.269511      6.379857
  H      -7.433850      4.017932      4.327511
  H      -3.948585      5.858594      7.304124
  H      -8.083618      3.909455      8.474688
  H       0.758310     -3.037677      8.069243
  H      -0.736579     -2.467087      8.863281
  H      -0.423350     -4.213985      8.676148
  H       0.210798     -4.671808      6.271167
  H       0.754144     -5.562725      4.233832
  H       0.153002     -5.971151      1.843639
  H      -2.729298     -2.782105      0.350405
  H      -4.483633     -3.076512      0.244193
  H      -6.103085     -1.284504      0.769969
  H      -6.505789      1.026962      1.650181
  H      -1.878364     -0.703451      1.501844
  H      -2.805523     -3.165633      4.704677
  H      -6.400146     -7.665325     13.330273
  H      -5.611356     -6.098202     12.975800
  H      -7.382455     -6.194956     13.094595
  H      -6.736237     -5.061079     10.973252
  H      -6.707399     -7.986222      8.657788
  H      -6.897728     -7.658230      6.176135
  H      -8.059056     -3.056190      4.796794
  H      -6.318491     -3.178133      4.731100
  H      -9.076211     -0.866967      4.262670
  H      -8.654612      1.518483      3.635826
  H      -4.942880     -1.122183      5.424086
  H      -6.929017     -3.707003      9.170927
  N      -4.265825      4.188147      2.116545
  N      -4.926252      4.613314      1.042655
  H      -5.930154      4.381250      1.059149
  H      -4.763498      5.606688      0.857012
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.684482226907
  N      -3.222847      4.493563      4.892842
  Mo     -3.888701      3.096337      3.417798
  N      -4.416573      1.513832      4.841337
  C      -3.390645      0.790550      5.592113
  C      -2.278539      1.709672      6.061872
  N      -1.630529      2.348396      4.916985
  C      -0.986729      3.632999      5.187905
  C      -2.016776      4.663200      5.657056
  C      -0.807109      1.439789      4.119228
  C      -1.007032      1.755816      2.635581
  N      -2.410249      1.930442      2.384436
  H      -1.593063      5.680404      5.543698
  H      -2.218144      4.531894      6.737836
  H      -0.533896      3.976222      4.239556
  H      -0.171180      3.542698      5.937607
  H      -0.565167      0.955174      2.014602
  H      -0.479300      2.690142      2.372788
  H      -1.146777      0.410334      4.307344
  H       0.258240      1.494859      4.409015
  H      -3.828780      0.328549      6.494785
  H      -2.968741     -0.048638      5.000019
  H      -2.720944      2.494270      6.697148
  H      -1.556905      1.138831      6.685618
  C     -10.719701      1.187688      6.585050
  C      -9.719990      2.057009      7.313320
  O      -9.951666      3.247314      7.582018
  N      -8.551761      1.395040      7.643200
  C      -7.374197      1.903208      8.225861
  C      -6.302008      1.001232      8.386708
  C      -5.094340      1.431422      8.905707
  C      -4.946781      2.760543      9.268939
  F      -3.724011      3.157385      9.717143
  C      -5.988361      3.686906      9.121537
  C      -5.788946      5.141647      9.404800
  O      -5.158285      5.542958     10.370067
  C      -6.371264      6.118924      8.372074
  C      -6.050387      5.664197      6.972112
  C      -7.056887      5.199550      6.104436
  C      -6.684013      4.497090      4.955840
  N      -5.403597      4.287570      4.643140
  C      -4.415215      4.840577      5.410813
  C      -4.715552      5.537950      6.601437
  C      -7.208700      3.236028      8.603475
  C      -0.409105     -3.102765      8.241723
  C      -1.109384     -3.093463      6.895518
  O      -2.044516     -2.339831      6.642822
  N      -0.603408     -4.016277      5.998600
  C      -0.980646     -4.245909      4.665489
  C      -0.139527     -5.043057      3.868341
  C      -0.456212     -5.305539      2.544054
  C      -1.603041     -4.741942      2.002924
  F      -1.903501     -5.023497      0.712739
  C      -2.467938     -3.955758      2.765063
  C      -3.727515     -3.330437      2.256779
  O      -4.708167     -3.253015      2.992448
  C      -3.711984     -2.656928      0.874394
  C      -3.964414     -1.181841      1.103091
  C      -5.278111     -0.676273      1.090835
  C      -5.500736      0.605365      1.563869
  N      -4.511185      1.385190      2.000323
  C      -3.207914      0.961411      1.912723
  C      -2.912528     -0.354165      1.479246
  C      -2.154565     -3.733498      4.111891
  C      -6.534731     -6.987895     12.733419
  C      -6.613692     -7.230000     11.224750
  O      -6.554461     -8.356454     10.722209
  N      -6.756156     -6.067839     10.478344
  C      -6.831461     -5.917526      9.083721
  C      -6.777823     -7.005594      8.204720
  C      -6.843122     -6.770880      6.839772
  C      -6.968651     -5.474058      6.342899
  F      -7.030342     -5.319660      5.002125
  C      -7.027575     -4.362733      7.182693
  C      -7.142127     -2.927692      6.749627
  O      -7.217551     -2.054041      7.602450
  C      -7.151915     -2.596723      5.261163
  C      -7.021715     -1.129854      4.959537
  C      -8.095183     -0.377533      4.465156
  C      -7.842058      0.946818      4.108145
  N      -6.658199      1.550735      4.216091
  C      -5.608750      0.855066      4.742077
  C      -5.790928     -0.510730      5.112234
  C      -6.956131     -4.620658      8.559975
  H     -10.319107      0.884417      5.619921
  H     -10.962244      0.264376      7.143763
  H     -11.615988      1.773209      6.442732
  H      -8.463781      0.432202      7.320094
  H      -6.435208     -0.030024      8.070742
  H      -4.249387      0.749276      9.016293
  H      -5.940424      7.100737      8.607899
  H      -7.463670      6.181072      8.513090
  H      -8.110870      5.281488      6.366207
  H      -7.425277      4.021254      4.307567
  H      -3.917359      5.890435      7.256232
  H      -8.034581      3.921535      8.480590
  H       0.666911     -2.861464      8.124061
  H      -0.877983     -2.355182      8.897759
  H      -0.492296     -4.096374      8.714019
  H       0.197441     -4.551138      6.316118
  H       0.770890     -5.467420      4.293841
  H       0.174516     -5.941928      1.929136
  H      -2.750882     -2.822066      0.371155
  H      -4.515659     -3.105568      0.262528
  H      -6.116763     -1.297832      0.783313
  H      -6.505593      1.006326      1.636389
  H      -1.890126     -0.728309      1.511945
  H      -2.832766     -3.138356      4.713509
  H      -6.440128     -7.958982     13.246981
  H      -5.663829     -6.374870     12.985717
  H      -7.440751     -6.453898     13.101584
  H      -6.801629     -5.197222     11.003323
  H      -6.679133     -8.017464      8.603094
  H      -6.798072     -7.597587      6.143846
  H      -8.082370     -3.017806      4.833003
  H      -6.337463     -3.156684      4.757170
  H      -9.081694     -0.819627      4.322544
  H      -8.650857      1.558101      3.689951
  H      -4.948730     -1.107269      5.456044
  H      -7.000562     -3.755129      9.214062
  N      -4.276510      4.174347      2.049800
  N      -4.955453      4.581718      0.958536
  H      -5.953073      4.390645      1.020270
  H      -4.792073      5.539114      0.635339
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.688049541348
  N      -3.222739      4.469478      4.925724
  Mo     -3.883504      3.091484      3.435068
  N      -4.418489      1.490339      4.828511
  C      -3.396069      0.764852      5.579519
  C      -2.289856      1.681218      6.066238
  N      -1.633854      2.330665      4.934881
  C      -0.987141      3.606743      5.221321
  C      -2.015909      4.629672      5.696081
  C      -0.804863      1.432871      4.132953
  C      -0.997339      1.764009      2.650836
  N      -2.400283      1.937629      2.392856
  H      -1.587095      5.645011      5.595972
  H      -2.221393      4.488074      6.774038
  H      -0.530572      3.956024      4.282123
  H      -0.174324      3.510480      5.971296
  H      -0.551722      0.972102      2.025103
  H      -0.470399      2.700558      2.400087
  H      -1.143901      0.402605      4.306145
  H       0.260747      1.487156      4.428791
  H      -3.840653      0.293142      6.472133
  H      -2.966524     -0.066949      4.984923
  H      -2.734705      2.456735      6.705232
  H      -1.574457      1.103602      6.688445
  C     -10.714999      1.179378      6.576649
  C      -9.711037      2.035732      7.320436
  O      -9.930554      3.218175      7.596296
  N      -8.550242      1.369593      7.640693
  C      -7.378879      1.874721      8.225579
  C      -6.306885      0.977043      8.377639
  C      -5.101041      1.412437      8.907281
  C      -4.961903      2.743966      9.285902
  F      -3.744662      3.151241      9.745588
  C      -6.004754      3.666633      9.140559
  C      -5.810709      5.124444      9.432383
  O      -5.182534      5.521059     10.398649
  C      -6.390205      6.103771      8.395131
  C      -6.062385      5.635234      6.999594
  C      -7.063628      5.171594      6.125592
  C      -6.686247      4.476856      4.978277
  N      -5.405511      4.269686      4.668391
  C      -4.418493      4.813238      5.442773
  C      -4.723922      5.502325      6.636371
  C      -7.221019      3.210581      8.612865
  C      -0.445193     -3.129261      8.238274
  C      -1.149122     -3.101613      6.894340
  O      -2.062996     -2.323024      6.634342
  N      -0.662100     -4.033493      6.001257
  C      -1.033739     -4.253427      4.664054
  C      -0.191643     -5.056600      3.874809
  C      -0.491954     -5.306401      2.541055
  C      -1.626146     -4.728008      1.985639
  F      -1.909007     -4.995705      0.684086
  C      -2.495400     -3.939386      2.741273
  C      -3.744971     -3.306641      2.215125
  O      -4.738771     -3.234044      2.934202
  C      -3.710092     -2.632136      0.834462
  C      -3.956214     -1.158672      1.068486
  C      -5.267907     -0.651034      1.055390
  C      -5.489863      0.630446      1.545418
  N      -4.500101      1.403645      1.996027
  C      -3.198180      0.975007      1.906485
  C      -2.903459     -0.337042      1.458346
  C      -2.197288     -3.725585      4.095433
  C      -6.473859     -6.789681     12.753795
  C      -6.542379     -7.100952     11.272635
  O      -6.474956     -8.244321     10.826217
  N      -6.691448     -5.978134     10.482836
  C      -6.788036     -5.879405      9.083372
  C      -6.764770     -6.994490      8.221949
  C      -6.862264     -6.799941      6.847013
  C      -6.983360     -5.517057      6.325253
  F      -7.085979     -5.405859      4.975384
  C      -7.011694     -4.381002      7.148820
  C      -7.126661     -2.951079      6.700803
  O      -7.215829     -2.068755      7.547247
  C      -7.125726     -2.628031      5.221496
  C      -7.004444     -1.163301      4.910871
  C      -8.080607     -0.417891      4.406038
  C      -7.832310      0.911133      4.054734
  N      -6.654615      1.525141      4.177087
  C      -5.606613      0.832041      4.711077
  C      -5.778726     -0.534191      5.075085
  C      -6.913975     -4.601617      8.532351
  H     -10.302531      0.876821      5.605357
  H     -10.959753      0.261685      7.134855
  H     -11.623595      1.765922      6.422100
  H      -8.465740      0.411501      7.305190
  H      -6.433572     -0.057704      8.051329
  H      -4.254165      0.731349      9.011365
  H      -5.958176      7.088520      8.622604
  H      -7.481976      6.169605      8.532681
  H      -8.119238      5.258601      6.382636
  H      -7.422724      4.010116      4.323105
  H      -3.927440      5.852347      7.295041
  H      -8.052004      3.893969      8.490254
  H       0.631154     -2.927272      8.121673
  H      -0.886034     -2.365997      8.884441
  H      -0.554759     -4.113746      8.715851
  H       0.128528     -4.584664      6.323893
  H       0.710050     -5.492366      4.311274
  H       0.142828     -5.944376      1.928028
  H      -2.746164     -2.800166      0.339869
  H      -4.509210     -3.072201      0.214373
  H      -6.105878     -1.269493      0.739374
  H      -6.496078      1.036965      1.623527
  H      -1.881991     -0.716442      1.492207
  H      -2.878852     -3.126291      4.690747
  H      -6.383671     -7.729643     13.307028
  H      -5.607399     -6.152438     12.978829
  H      -7.375965     -6.257820     13.085772
  H      -6.732548     -5.090339     10.975650
  H      -6.670936     -7.993905      8.639322
  H      -6.849105     -7.648810      6.161452
  H      -8.044771     -3.058237      4.790939
  H      -6.307134     -3.177442      4.735164
  H      -9.063801     -0.866745      4.254098
  H      -8.642025      1.518903      3.630575
  H      -4.933775     -1.125207      5.428548
  H      -6.935182     -3.716697      9.173598
  N      -4.263283      4.185369      2.097989
  N      -4.931995      4.614426      1.028062
  H      -5.936050      4.397256      1.062819
  H      -4.763543      5.601958      0.809881
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.685965763896
  N      -3.202651      4.427528      4.920821
  Mo     -3.887105      3.071169      3.422555
  N      -4.427321      1.468791      4.809647
  C      -3.408601      0.726805      5.539304
  C      -2.289348      1.627057      6.026756
  N      -1.631154      2.284235      4.904293
  C      -0.971534      3.549840      5.194482
  C      -1.988172      4.574564      5.682771
  C      -0.812893      1.390754      4.091775
  C      -1.012798      1.736677      2.616011
  N      -2.415770      1.915491      2.368641
  H      -1.553573      5.586993      5.586738
  H      -2.186614      4.426115      6.759511
  H      -0.517339      3.901045      4.257986
  H      -0.157136      3.442320      5.936651
  H      -0.577005      0.948941      1.982195
  H      -0.483453      2.672018      2.370991
  H      -1.157117      0.361067      4.256203
  H       0.254611      1.437401      4.383626
  H      -3.853333      0.247067      6.426415
  H      -2.992638     -0.100477      4.934959
  H      -2.719321      2.396958      6.674443
  H      -1.579780      1.035687      6.635759
  C     -10.665098      1.109506      6.608469
  C      -9.653954      1.970149      7.340937
  O      -9.859674      3.144618      7.635502
  N      -8.490986      1.312898      7.642064
  C      -7.316814      1.827906      8.229774
  C      -6.238287      0.941924      8.373525
  C      -5.027514      1.390935      8.912477
  C      -4.898186      2.724433      9.298591
  F      -3.694281      3.156095      9.709224
  C      -5.949593      3.636447      9.164267
  C      -5.765845      5.101567      9.452718
  O      -5.142264      5.512090     10.436866
  C      -6.350490      6.082094      8.411811
  C      -6.019000      5.610661      7.016451
  C      -7.023897      5.156400      6.147371
  C      -6.660331      4.467985      4.997162
  N      -5.388592      4.252548      4.676539
  C      -4.391644      4.781259      5.447644
  C      -4.681687      5.468750      6.646012
  C      -7.168333      3.165843      8.628336
  C      -0.575374     -2.996904      8.299008
  C      -1.260523     -3.002599      6.950355
  O      -2.195262     -2.254715      6.673861
  N      -0.719581     -3.918124      6.062336
  C      -1.052440     -4.148823      4.714473
  C      -0.160134     -4.913946      3.929026
  C      -0.420084     -5.164373      2.580959
  C      -1.565090     -4.627255      2.009809
  F      -1.803863     -4.887315      0.688540
  C      -2.481659     -3.877623      2.761627
  C      -3.743417     -3.285969      2.219045
  O      -4.734542     -3.212431      2.919298
  C      -3.722871     -2.650760      0.840734
  C      -3.981486     -1.183514      1.061750
  C      -5.298083     -0.676646      1.058998
  C      -5.514185      0.610256      1.545108
  N      -4.517658      1.382584      1.988189
  C      -3.215045      0.953351      1.885963
  C      -2.921680     -0.359564      1.436151
  C      -2.221909     -3.662125      4.127666
  C      -6.478886     -6.758225     12.741392
  C      -6.573620     -7.085626     11.251704
  O      -6.485495     -8.227759     10.814343
  N      -6.738689     -5.973505     10.454291
  C      -6.826033     -5.881822      9.056164
  C      -6.774136     -6.996695      8.201123
  C      -6.860037     -6.803121      6.828199
  C      -6.996418     -5.522795      6.303232
  F      -7.081706     -5.411590      4.957681
  C      -7.046672     -4.387949      7.124284
  C      -7.166864     -2.954436      6.683675
  O      -7.236172     -2.070166      7.556746
  C      -7.183338     -2.624447      5.195534
  C      -7.040854     -1.158727      4.896435
  C      -8.109684     -0.398405      4.406241
  C      -7.847419      0.927191      4.059372
  N      -6.664531      1.528770      4.175326
  C      -5.623218      0.821178      4.698524
  C      -5.804530     -0.543962      5.054504
  C      -6.961963     -4.608544      8.503812
  H     -10.253598      0.788415      5.635329
  H     -10.891654      0.208896      7.179035
  H     -11.593909      1.689025      6.446033
  H      -8.409708      0.354607      7.296356
  H      -6.360521     -0.091691      8.031924
  H      -4.174371      0.723519      8.996229
  H      -5.922170      7.066427      8.638616
  H      -7.441020      6.147054      8.546423
  H      -8.076015      5.251590      6.411219
  H      -7.402817      4.014293      4.344202
  H      -3.879846      5.809288      7.300164
  H      -8.015748      3.844949      8.493596
  H       0.493537     -2.764157      8.191532
  H      -1.049985     -2.240372      8.933290
  H      -0.658599     -3.980915      8.782908
  H       0.086762     -4.438588      6.396593
  H       0.749429     -5.315781      4.377479
  H       0.256945     -5.769649      1.967198
  H      -2.761948     -2.822031      0.343198
  H      -4.513035     -3.104055      0.243470
  H      -6.143147     -1.295666      0.753877
  H      -6.526614      1.024668      1.633282
  H      -1.897185     -0.742640      1.462177
  H      -2.941219     -3.094938      4.718175
  H      -6.363497     -7.689142     13.306771
  H      -5.607038     -6.108945     12.943733
  H      -7.388975     -6.230721     13.089312
  H      -6.791773     -5.082568     10.943133
  H      -6.666493     -7.992570      8.621979
  H      -6.822489     -7.650867      6.148485
  H      -8.123265     -3.029528      4.769090
  H      -6.376780     -3.195504      4.689767
  H      -9.098407     -0.835404      4.260125
  H      -8.651959      1.545673      3.645581
  H      -4.964253     -1.142421      5.399888
  H      -7.003176     -3.724065      9.141639
  N      -4.258967      4.180010      2.098186
  N      -4.931296      4.628060      1.028567
  H      -5.935719      4.420362      1.059570
  H      -4.763364      5.612511      0.827103
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.688690082749
  N      -3.203761      4.422352      4.939712
  Mo     -3.878121      3.073132      3.431265
  N      -4.421458      1.460781      4.807518
  C      -3.403831      0.719817      5.545259
  C      -2.289956      1.620723      6.041775
  N      -1.627463      2.280783      4.921966
  C      -0.971540      3.546735      5.219678
  C      -1.992499      4.568758      5.706858
  C      -0.804661      1.391211      4.107824
  C      -0.997072      1.743685      2.630501
  N      -2.400343      1.923706      2.376198
  H      -1.557294      5.581914      5.615630
  H      -2.195687      4.416814      6.783521
  H      -0.513541      3.902301      4.284979
  H      -0.158779      3.438922      5.965888
  H      -0.556777      0.958507      1.995331
  H      -0.466289      2.680478      2.390589
  H      -1.150612      0.360646      4.266422
  H       0.262991      1.435711      4.403188
  H      -3.850930      0.238733      6.430616
  H      -2.980977     -0.106850      4.942099
  H      -2.726797      2.388966      6.690331
  H      -1.581273      1.028424      6.655046
  C     -10.680707      1.131156      6.590192
  C      -9.674776      1.989470      7.328288
  O      -9.891076      3.167939      7.628146
  N      -8.508734      1.328632      7.632031
  C      -7.337870      1.832612      8.224079
  C      -6.266603      0.936445      8.377376
  C      -5.059829      1.366709      8.923233
  C      -4.922777      2.692709      9.310185
  F      -3.713322      3.100302      9.760579
  C      -5.965379      3.614975      9.164495
  C      -5.778284      5.073810      9.465197
  O      -5.153222      5.472750     10.442687
  C      -6.357725      6.057373      8.426849
  C      -6.031413      5.589443      7.030531
  C      -7.035624      5.137278      6.156099
  C      -6.666136      4.454383      5.002305
  N      -5.389269      4.243926      4.685054
  C      -4.395801      4.771421      5.462634
  C      -4.693244      5.450831      6.663211
  C      -7.181188      3.162829      8.621546
  C      -0.605573     -2.979525      8.258025
  C      -1.284632     -2.995432      6.907885
  O      -2.215853     -2.248151      6.619447
  N      -0.750548     -3.924198      6.037698
  C      -1.085228     -4.166657      4.696866
  C      -0.202678     -4.950672      3.930069
  C      -0.465943     -5.215719      2.591412
  C      -1.602440     -4.670661      2.008398
  F      -1.846972     -4.951577      0.701225
  C      -2.509825     -3.901350      2.740947
  C      -3.763416     -3.302674      2.184920
  O      -4.775391     -3.257027      2.880773
  C      -3.715906     -2.634532      0.804023
  C      -3.961449     -1.162701      1.039863
  C      -5.271993     -0.653361      1.029021
  C      -5.490503      0.627120      1.524005
  N      -4.499464      1.394715      1.979288
  C      -3.199273      0.964931      1.885102
  C      -2.906645     -0.344683      1.430727
  C      -2.249374     -3.674148      4.100884
  C      -6.444161     -6.714149     12.759554
  C      -6.514620     -7.043213     11.279963
  O      -6.429613     -8.189267     10.845026
  N      -6.680935     -5.932685     10.479009
  C      -6.776150     -5.849510      9.079557
  C      -6.730721     -6.970983      8.230801
  C      -6.835221     -6.790802      6.852635
  C      -6.982028     -5.515753      6.316705
  F      -7.093528     -5.418842      4.964676
  C      -7.027087     -4.373796      7.129922
  C      -7.161854     -2.948223      6.671468
  O      -7.261230     -2.059738      7.519815
  C      -7.160463     -2.632275      5.187726
  C      -7.026583     -1.169771      4.876553
  C      -8.096325     -0.415093      4.373136
  C      -7.836614      0.913042      4.025914
  N      -6.655271      1.518460      4.152352
  C      -5.614125      0.813854      4.684691
  C      -5.795203     -0.551020      5.042257
  C      -6.924053     -4.580882      8.515616
  H     -10.276447      0.834772      5.613723
  H     -10.908216      0.210665      7.143790
  H     -11.598975      1.711487      6.449243
  H      -8.425048      0.370998      7.287260
  H      -6.393718     -0.093184      8.040940
  H      -4.214649      0.686744      9.022894
  H      -5.924386      7.041603      8.652991
  H      -7.448509      6.125564      8.566268
  H      -8.089800      5.229182      6.417205
  H      -7.406774      4.000190      4.344903
  H      -3.893046      5.790650      7.321862
  H      -8.014735      3.847244      8.491249
  H       0.466997     -2.755867      8.154239
  H      -1.078328     -2.214496      8.880327
  H      -0.698368     -3.955655      8.751841
  H       0.049603     -4.447630      6.380610
  H       0.700995     -5.358713      4.387628
  H       0.200487     -5.839265      1.994606
  H      -2.749413     -2.802864      0.317454
  H      -4.509100     -3.070928      0.178678
  H      -6.111882     -1.268635      0.710642
  H      -6.496936      1.037707      1.604943
  H      -1.885590     -0.727549      1.461958
  H      -2.960280     -3.089108      4.676614
  H      -6.340373     -7.645961     13.323366
  H      -5.582238     -6.063759     12.974505
  H      -7.352559     -6.188326     13.089277
  H      -6.737487     -5.041064     10.962352
  H      -6.617517     -7.963564      8.659264
  H      -6.807534     -7.644871      6.176149
  H      -8.087123     -3.052830      4.757397
  H      -6.346297     -3.192052      4.699653
  H      -9.082973     -0.856079      4.219878
  H      -8.640811      1.528809      3.603058
  H      -4.955328     -1.148011      5.397675
  H      -6.962126     -3.691631      9.147807
  N      -4.248311      4.188164      2.115129
  N      -4.920101      4.645981      1.056471
  H      -5.926089      4.438108      1.088717
  H      -4.744024      5.632032      0.861563
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.686181857630
  N      -3.206773      4.457342      4.885709
  Mo     -3.882126      3.082952      3.397347
  N      -4.400115      1.479987      4.792131
  C      -3.370185      0.757015      5.540782
  C      -2.261751      1.677552      6.018868
  N      -1.613704      2.322942      4.878968
  C      -0.965502      3.602397      5.156602
  C      -1.992254      4.628426      5.640256
  C      -0.796473      1.418736      4.069586
  C      -1.002434      1.751026      2.588947
  N      -2.407295      1.929539      2.343527
  H      -1.571725      5.645631      5.527160
  H      -2.182869      4.493621      6.722621
  H      -0.521813      3.951290      4.209724
  H      -0.142227      3.508459      5.898932
  H      -0.564461      0.957751      1.956523
  H      -0.476399      2.686852      2.334649
  H      -1.137768      0.390992      4.247472
  H       0.270404      1.468621      4.352763
  H      -3.804674      0.288797      6.439218
  H      -2.944283     -0.081483      4.946807
  H      -2.705109      2.458227      6.658972
  H      -1.541684      1.100933      6.641059
  C     -10.646504      1.088486      6.639577
  C      -9.637078      1.949732      7.377757
  O      -9.861502      3.134757      7.612330
  N      -8.475571      1.290991      7.693175
  C      -7.310864      1.814359      8.256938
  C      -6.230430      0.924994      8.404847
  C      -5.029387      1.380789      8.910721
  C      -4.901452      2.725294      9.278570
  F      -3.678773      3.152955      9.748319
  C      -5.953252      3.639060      9.134683
  C      -5.755705      5.096630      9.422165
  O      -5.139444      5.485519     10.387650
  C      -6.335124      6.077373      8.394159
  C      -6.023036      5.613160      6.994303
  C      -7.034002      5.151668      6.128937
  C      -6.668546      4.458293      4.973842
  N      -5.390819      4.253260      4.649456
  C      -4.396734      4.796300      5.417288
  C      -4.690403      5.482334      6.616326
  C      -7.165677      3.165099      8.626637
  C      -0.644180     -3.044066      8.395483
  C      -1.285428     -3.000639      6.998515
  O      -2.188723     -2.222024      6.699537
  N      -0.765007     -3.925961      6.113145
  C      -1.090569     -4.142047      4.749785
  C      -0.209327     -4.927218      3.988029
  C      -0.463123     -5.182768      2.639641
  C      -1.595980     -4.634553      2.045707
  F      -1.835082     -4.911517      0.732390
  C      -2.505209     -3.866225      2.772927
  C      -3.763705     -3.281982      2.209306
  O      -4.757437     -3.208822      2.904083
  C      -3.738701     -2.644192      0.822068
  C      -3.975999     -1.164998      1.037578
  C      -5.289319     -0.653028      1.032645
  C      -5.505623      0.630282      1.513347
  N      -4.509712      1.399960      1.955593
  C      -3.207517      0.969157      1.858749
  C      -2.918203     -0.344253      1.412446
  C      -2.247638     -3.637677      4.137121
  C      -6.461564     -6.844415     12.715622
  C      -6.541384     -7.134583     11.227428
  O      -6.470048     -8.272704     10.761210
  N      -6.700819     -5.999826     10.454597
  C      -6.807170     -5.888078      9.056945
  C      -6.792563     -6.999010      8.185481
  C      -6.893114     -6.796210      6.816426
  C      -7.012385     -5.509462      6.308082
  F      -7.119160     -5.389629      4.963462
  C      -7.036517     -4.377243      7.139113
  C      -7.155769     -2.948247      6.696195
  O      -7.265274     -2.072870      7.533787
  C      -7.149411     -2.627849      5.215334
  C      -7.008967     -1.165394      4.892678
  C      -8.078927     -0.411155      4.390642
  C      -7.822475      0.914517      4.038104
  N      -6.639225      1.518924      4.154514
  C      -5.592166      0.820674      4.683425
  C      -5.775425     -0.546500      5.050841
  C      -6.933328     -4.604748      8.518816
  H     -10.231941      0.770423      5.667912
  H     -10.896161      0.187589      7.218849
  H     -11.556533      1.672495      6.467526
  H      -8.387622      0.327252      7.379936
  H      -6.354809     -0.120339      8.093290
  H      -4.171213      0.708265      9.022717
  H      -5.897258      7.058079      8.624237
  H      -7.425034      6.148420      8.539561
  H      -8.086763      5.236123      6.396931
  H      -7.413277      3.992915      4.324804
  H      -3.887688      5.833747      7.267478
  H      -8.000311      3.840152      8.511772
  H       0.439039     -2.836190      8.338520
  H      -1.109634     -2.285161      9.035179
  H      -0.783303     -4.042586      8.860480
  H       0.015965     -4.475076      6.469494
  H       0.686659     -5.344505      4.458901
  H       0.203458     -5.805878      2.047591
  H      -2.779195     -2.834640      0.323743
  H      -4.549384     -3.083581      0.221353
  H      -6.130881     -1.270255      0.728149
  H      -6.509764      1.038564      1.593542
  H      -1.898029     -0.726065      1.443255
  H      -2.962512     -3.053394      4.709399
  H      -6.364321     -7.793507     13.254837
  H      -5.594449     -6.211204     12.943697
  H      -7.364345     -6.317494     13.064532
  H      -6.739661     -5.116052     10.960402
  H      -6.700103     -8.002300      8.592575
  H      -6.885301     -7.641304      6.124113
  H      -8.077766     -3.046545      4.791825
  H      -6.340148     -3.186625      4.727769
  H      -9.066230     -0.851104      4.245169
  H      -8.629347      1.528734      3.618836
  H      -4.935421     -1.143284      5.403427
  H      -6.948875     -3.722802      9.167610
  N      -4.281617      4.193240      2.066534
  N      -4.966395      4.647379      1.019067
  H      -5.970277      4.443434      1.076648
  H      -4.787405      5.652946      0.830228
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.689331750028
  N      -3.197576      4.429311      4.923526
  Mo     -3.871679      3.068025      3.420715
  N      -4.408506      1.457329      4.799398
  C      -3.388812      0.724178      5.548011
  C      -2.276806      1.632302      6.039304
  N      -1.613599      2.282490      4.911486
  C      -0.959337      3.554030      5.201277
  C      -1.982409      4.584152      5.684000
  C      -0.794379      1.382388      4.099958
  C      -0.988758      1.726338      2.618699
  N      -2.392352      1.912993      2.366735
  H      -1.550335      5.597327      5.579324
  H      -2.179272      4.444228      6.765266
  H      -0.504048      3.902675      4.260343
  H      -0.142389      3.452026      5.949605
  H      -0.550264      0.934931      1.984837
  H      -0.456153      2.660646      2.371613
  H      -1.142935      0.355155      4.267055
  H       0.273189      1.424025      4.391097
  H      -3.834385      0.249761      6.438141
  H      -2.964058     -0.110249      4.951663
  H      -2.716477      2.409649      6.682161
  H      -1.566851      1.044515      6.660756
  C     -10.641378      1.059262      6.614272
  C      -9.639452      1.925497      7.345621
  O      -9.870815      3.102709      7.623229
  N      -8.462950      1.276960      7.649446
  C      -7.294575      1.800230      8.235959
  C      -6.210570      0.916108      8.383335
  C      -5.008787      1.365825      8.912656
  C      -4.885932      2.699627      9.296073
  F      -3.675739      3.124700      9.751599
  C      -5.939336      3.609866      9.156487
  C      -5.757115      5.069064      9.455866
  O      -5.141556      5.464781     10.432855
  C      -6.340189      6.051320      8.423436
  C      -6.020270      5.587496      7.024536
  C      -7.027405      5.131748      6.153551
  C      -6.659405      4.445530      4.997506
  N      -5.382008      4.239140      4.676354
  C      -4.388734      4.773452      5.450054
  C      -4.684782      5.454346      6.651653
  C      -7.151693      3.139789      8.628141
  C      -0.679656     -2.941938      8.309292
  C      -1.352581     -2.959796      6.954024
  O      -2.285724     -2.213458      6.656954
  N      -0.808645     -3.887026      6.088345
  C      -1.129302     -4.128326      4.742182
  C      -0.224402     -4.898647      3.984690
  C      -0.464703     -5.163550      2.641308
  C      -1.603863     -4.635021      2.045151
  F      -1.825302     -4.916339      0.732137
  C      -2.534901     -3.880546      2.767528
  C      -3.794115     -3.308597      2.191518
  O      -4.814142     -3.280282      2.872548
  C      -3.744088     -2.644607      0.809538
  C      -3.976884     -1.166961      1.040977
  C      -5.285705     -0.647631      1.029322
  C      -5.495108      0.635950      1.517629
  N      -4.497014      1.398836      1.967399
  C      -3.197777      0.959614      1.874929
  C      -2.915411     -0.354839      1.426891
  C      -2.294311     -3.648864      4.131294
  C      -6.413665     -6.729437     12.730517
  C      -6.492978     -7.049158     11.249568
  O      -6.393133     -8.190106     10.810332
  N      -6.680619     -5.935691     10.453654
  C      -6.793437     -5.848267      9.054352
  C      -6.761308     -6.969626      8.199997
  C      -6.874134     -6.787033      6.826221
  C      -7.018015     -5.509659      6.298677
  F      -7.133425     -5.408998      4.952260
  C      -7.053659     -4.367776      7.115258
  C      -7.185411     -2.943075      6.659585
  O      -7.282125     -2.053128      7.504865
  C      -7.174416     -2.631581      5.180049
  C      -7.026038     -1.170611      4.862296
  C      -8.088819     -0.411239      4.350767
  C      -7.822556      0.914524      4.004515
  N      -6.639138      1.514589      4.137306
  C      -5.601386      0.807818      4.675828
  C      -5.791167     -0.557917      5.035068
  C      -6.942560     -4.576429      8.497648
  H     -10.240706      0.769196      5.635013
  H     -10.859626      0.136597      7.172195
  H     -11.563935      1.631006      6.476890
  H      -8.368168      0.317742      7.315325
  H      -6.331526     -0.119892      8.052227
  H      -4.155539      0.694501      9.012085
  H      -5.907980      7.035438      8.652629
  H      -7.430963      6.117577      8.566502
  H      -8.080572      5.219549      6.418839
  H      -7.400574      3.985176      4.342575
  H      -3.883345      5.798991      7.307213
  H      -7.992213      3.813966      8.507336
  H       0.390006     -2.724481      8.213744
  H      -1.152657     -2.171947      8.920481
  H      -0.775164     -3.913398      8.809984
  H      -0.005867     -4.406822      6.437735
  H       0.680347     -5.293778      4.453214
  H       0.221317     -5.774679      2.050566
  H      -2.779040     -2.825770      0.323689
  H      -4.542570     -3.074004      0.185755
  H      -6.130074     -1.258488      0.714538
  H      -6.498098      1.052030      1.595952
  H      -1.897256     -0.744893      1.459372
  H      -3.021782     -3.071333      4.697259
  H      -6.291846     -7.662993     13.291307
  H      -5.560131     -6.069572     12.938571
  H      -7.326469     -6.219925     13.071807
  H      -6.738331     -5.046096     10.941841
  H      -6.648481     -7.964238      8.622957
  H      -6.854439     -7.640497      6.146649
  H      -8.102579     -3.045102      4.752542
  H      -6.368010     -3.198884      4.695735
  H      -9.077085     -0.847105      4.192928
  H      -8.622731      1.533340      3.577879
  H      -4.956890     -1.158760      5.395548
  H      -6.969440     -3.686911      9.134417
  N      -4.259463      4.184544      2.100385
  N      -4.941448      4.656453      1.055625
  H      -5.949143      4.457411      1.104663
  H      -4.760576      5.647351      0.865002
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.688021201325
  N      -3.187355      4.389384      4.948792
  Mo     -3.870265      3.068126      3.422259
  N      -4.411879      1.444815      4.780838
  C      -3.399375      0.694510      5.508519
  C      -2.279277      1.583264      6.010826
  N      -1.615041      2.252456      4.900856
  C      -0.955825      3.512550      5.207803
  C      -1.971466      4.528149      5.709649
  C      -0.801315      1.369665      4.074794
  C      -0.995976      1.740330      2.603990
  N      -2.397376      1.927387      2.355032
  H      -1.535214      5.540920      5.624053
  H      -2.167162      4.366410      6.783520
  H      -0.502549      3.878732      4.277706
  H      -0.141554      3.396222      5.946086
  H      -0.561290      0.963130      1.958414
  H      -0.463695      2.677612      2.374562
  H      -1.154143      0.339113      4.222491
  H       0.267208      1.404934      4.366147
  H      -3.846268      0.205294      6.388567
  H      -2.985910     -0.125667      4.898019
  H      -2.708153      2.343792      6.667818
  H      -1.575454      0.980666      6.613562
  C     -10.625423      1.041332      6.609014
  C      -9.619594      1.907202      7.343579
  O      -9.841030      3.078705      7.670365
  N      -8.445342      1.257768      7.617457
  C      -7.281430      1.761121      8.205769
  C      -6.208178      0.869471      8.359016
  C      -5.003537      1.292908      8.921884
  C      -4.874163      2.609639      9.320948
  F      -3.673047      3.009665      9.781821
  C      -5.920551      3.530861      9.171635
  C      -5.750919      4.990934      9.493715
  O      -5.129428      5.388911     10.480646
  C      -6.331232      5.985601      8.463184
  C      -6.005394      5.535823      7.061591
  C      -7.012633      5.094574      6.186430
  C      -6.648967      4.428614      5.023018
  N      -5.373690      4.222229      4.697151
  C      -4.375985      4.736804      5.479482
  C      -4.667108      5.401751      6.688374
  C      -7.132239      3.082448      8.611729
  C      -0.905063     -2.926170      8.354223
  C      -1.494166     -2.937216      6.947065
  O      -2.420650     -2.208029      6.612708
  N      -0.908246     -3.853811      6.094089
  C      -1.184143     -4.091496      4.731112
  C      -0.269047     -4.862296      3.999119
  C      -0.487485     -5.131876      2.651790
  C      -1.611053     -4.603751      2.025738
  F      -1.816197     -4.898594      0.716745
  C      -2.547271     -3.844047      2.720687
  C      -3.798817     -3.275715      2.124476
  O      -4.826823     -3.259790      2.788648
  C      -3.735131     -2.608420      0.745987
  C      -3.969528     -1.137909      0.991024
  C      -5.272892     -0.621650      0.976627
  C      -5.484636      0.654879      1.479873
  N      -4.494240      1.411305      1.946120
  C      -3.198949      0.976818      1.852646
  C      -2.913717     -0.329921      1.389958
  C      -2.331269     -3.613324      4.089843
  C      -6.395288     -6.587984     12.782383
  C      -6.448705     -6.947096     11.310575
  O      -6.359974     -8.104222     10.890512
  N      -6.622356     -5.853398     10.493615
  C      -6.712350     -5.796507      9.093253
  C      -6.640464     -6.929602      8.264283
  C      -6.754391     -6.774703      6.879582
  C      -6.935175     -5.513346      6.318305
  F      -7.067047     -5.443737      4.959155
  C      -7.002848     -4.360065      7.113256
  C      -7.171075     -2.944317      6.631167
  O      -7.324552     -2.051654      7.466516
  C      -7.154294     -2.638492      5.140921
  C      -7.017627     -1.176995      4.828126
  C      -8.082279     -0.421724      4.318458
  C      -7.820666      0.908609      3.982270
  N      -6.640778      1.513080      4.120299
  C      -5.604479      0.803282      4.651732
  C      -5.787394     -0.560821      5.003320
  C      -6.889419     -4.542096      8.505892
  H     -10.232407      0.768080      5.617946
  H     -10.825246      0.105568      7.146836
  H     -11.560980      1.607000      6.498330
  H      -8.356870      0.301612      7.273403
  H      -6.332865     -0.153148      8.018671
  H      -4.153646      0.615792      9.024655
  H      -5.899000      6.968746      8.698432
  H      -7.423754      6.051511      8.606264
  H      -8.066088      5.182642      6.452826
  H      -7.394088      3.984288      4.363841
  H      -3.864449      5.733007      7.347636
  H      -7.971452      3.766421      8.476510
  H       0.175257     -2.673216      8.323166
  H      -1.429605     -2.174132      8.967321
  H      -1.020929     -3.922170      8.829345
  H      -0.122826     -4.370179      6.476379
  H       0.620267     -5.260932      4.493999
  H       0.200170     -5.750592      2.084630
  H      -2.768247     -2.782160      0.265787
  H      -4.525766     -3.031318      0.115262
  H      -6.113533     -1.228326      0.648779
  H      -6.486875      1.070970      1.558537
  H      -1.897294     -0.719375      1.420725
  H      -3.066782     -3.039988      4.639869
  H      -6.299413     -7.509567     13.357143
  H      -5.534479     -5.931875     12.999653
  H      -7.305234     -6.052716     13.092316
  H      -6.696690     -4.954137     10.961878
  H      -6.502969     -7.911532      8.711041
  H      -6.710494     -7.638741      6.217503
  H      -8.078524     -3.057150      4.705031
  H      -6.336621     -3.202584      4.659062
  H      -9.067342     -0.862592      4.155844
  H      -8.621118      1.526654      3.557538
  H      -4.950256     -1.157648      5.364401
  H      -6.951254     -3.645564      9.121616
  N      -4.235972      4.206872      2.133164
  N      -4.911054      4.706451      1.096456
  H      -5.919154      4.521838      1.134033
  H      -4.718263      5.688987      0.929949
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.690027023249
  N      -3.172181      4.375412      4.934996
  Mo     -3.859763      3.052495      3.413131
  N      -4.409388      1.434398      4.773012
  C      -3.397329      0.680030      5.504830
  C      -2.273526      1.565423      6.008994
  N      -1.603052      2.228689      4.894958
  C      -0.939113      3.487040      5.198286
  C      -1.954055      4.512546      5.696735
  C      -0.791493      1.336444      4.071527
  C      -0.984417      1.705896      2.596083
  N      -2.388603      1.900729      2.346525
  H      -1.514394      5.524354      5.604191
  H      -2.152380      4.355886      6.775000
  H      -0.484824      3.848565      4.263627
  H      -0.123107      3.368404      5.938164
  H      -0.551518      0.923172      1.951800
  H      -0.446728      2.641575      2.361698
  H      -1.151760      0.307991      4.224890
  H       0.279720      1.365054      4.362254
  H      -3.845552      0.193783      6.387063
  H      -2.984363     -0.144917      4.895106
  H      -2.704575      2.331084      6.664683
  H      -1.571029      0.959141      6.617510
  C     -10.608266      0.996352      6.651099
  C      -9.598077      1.866425      7.371740
  O      -9.821336      3.044482      7.660765
  N      -8.422359      1.219974      7.656599
  C      -7.258199      1.739982      8.234746
  C      -6.178304      0.854712      8.380193
  C      -4.974871      1.298417      8.917901
  C      -4.850674      2.628169      9.308484
  F      -3.641548      3.048672      9.770974
  C      -5.903000      3.540786      9.167348
  C      -5.723329      4.997072      9.482498
  O      -5.111103      5.385746     10.468912
  C      -6.298736      5.988729      8.454331
  C      -5.981701      5.534560      7.052606
  C      -6.991490      5.098522      6.178109
  C      -6.630350      4.427734      5.013646
  N      -5.356593      4.213732      4.686731
  C      -4.358353      4.725935      5.468078
  C      -4.646803      5.393427      6.676974
  C      -7.114768      3.075827      8.629879
  C      -0.891806     -2.744800      8.315388
  C      -1.514906     -2.826240      6.943836
  O      -2.472008     -2.134358      6.605193
  N      -0.904452     -3.744415      6.112317
  C      -1.178158     -4.017429      4.763667
  C      -0.230671     -4.764292      4.037186
  C      -0.434377     -5.056388      2.695285
  C      -1.576622     -4.575913      2.068693
  F      -1.761339     -4.885573      0.759267
  C      -2.545767     -3.842377      2.758976
  C      -3.812893     -3.320382      2.152845
  O      -4.845832     -3.323460      2.813548
  C      -3.752012     -2.653361      0.769362
  C      -3.981005     -1.174510      1.006397
  C      -5.287191     -0.648828      0.988515
  C      -5.490808      0.636173      1.482336
  N      -4.490529      1.392105      1.942579
  C      -3.194906      0.949604      1.851612
  C      -2.916672     -0.365902      1.399197
  C      -2.342599     -3.588068      4.123011
  C      -6.407763     -6.662063     12.745302
  C      -6.478436     -6.995971     11.265273
  O      -6.374137     -8.142192     10.830013
  N      -6.667878     -5.890432     10.463125
  C      -6.769807     -5.815181      9.064601
  C      -6.711131     -6.940437      8.222346
  C      -6.825163     -6.769885      6.845715
  C      -6.995188     -5.501017      6.303636
  F      -7.119363     -5.413562      4.953875
  C      -7.053396     -4.355605      7.109255
  C      -7.212479     -2.937367      6.640422
  O      -7.352266     -2.051483      7.477783
  C      -7.203020     -2.629455      5.149552
  C      -7.046692     -1.169347      4.830887
  C      -8.104563     -0.401805      4.326294
  C      -7.830950      0.925345      3.989505
  N      -6.643470      1.517667      4.120872
  C      -5.609734      0.799033      4.646875
  C      -5.807562     -0.565719      5.000239
  C      -6.939747     -4.552159      8.494797
  H     -10.216901      0.703058      5.665384
  H     -10.813840      0.077498      7.211550
  H     -11.538404      1.564102      6.523489
  H      -8.333441      0.257939      7.328060
  H      -6.301708     -0.178152      8.047646
  H      -4.119652      0.628258      9.019054
  H      -5.860008      6.967623      8.689095
  H      -7.387543      6.063490      8.600841
  H      -8.043802      5.192627      6.444500
  H      -7.376657      3.987188      4.355005
  H      -3.842939      5.723410      7.334921
  H      -7.954241      3.750913      8.509639
  H       0.176005     -2.481787      8.246381
  H      -1.420395     -1.980540      8.893769
  H      -0.966560     -3.707426      8.836014
  H      -0.092743     -4.222075      6.490133
  H       0.675337     -5.121208      4.529719
  H       0.282410     -5.652617      2.129695
  H      -2.783253     -2.832339      0.290826
  H      -4.550053     -3.075538      0.138595
  H      -6.134294     -1.254267      0.664603
  H      -6.492416      1.059804      1.557530
  H      -1.899616     -0.760962      1.432447
  H      -3.099954     -3.030197      4.665652
  H      -6.292126     -7.591356     13.309894
  H      -5.551014     -6.001552     12.956662
  H      -7.322085     -6.145094     13.078557
  H      -6.739939     -4.997755     10.944283
  H      -6.579879     -7.928810      8.655151
  H      -6.788488     -7.626947      6.174601
  H      -8.141770     -3.034039      4.723333
  H      -6.396629     -3.204181      4.658674
  H      -9.095355     -0.831309      4.170148
  H      -8.628033      1.552184      3.571890
  H      -4.976020     -1.171428      5.358886
  H      -6.989626     -3.660520      9.121335
  N      -4.227282      4.192531      2.118889
  N      -4.908878      4.691280      1.084920
  H      -5.917542      4.502361      1.122968
  H      -4.715631      5.685580      0.927997
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.688634230708
  N      -3.184677      4.398804      4.941136
  Mo     -3.873230      3.062305      3.416533
  N      -4.421965      1.440393      4.768031
  C      -3.407978      0.690819      5.506347
  C      -2.288249      1.580146      6.013922
  N      -1.613549      2.237743      4.897632
  C      -0.951003      3.503890      5.200057
  C      -1.964849      4.537808      5.695303
  C      -0.804040      1.339460      4.073940
  C      -0.997359      1.703247      2.597588
  N      -2.398130      1.903483      2.350107
  H      -1.526071      5.547992      5.596971
  H      -2.155438      4.389832      6.776177
  H      -0.493196      3.857372      4.259870
  H      -0.131253      3.391059      5.949104
  H      -0.564393      0.917315      1.951357
  H      -0.458536      2.636713      2.363735
  H      -1.162417      0.314513      4.231902
  H       0.262583      1.367776      4.363540
  H      -3.854736      0.205720      6.385542
  H      -2.990868     -0.140326      4.898586
  H      -2.720117      2.354220      6.668301
  H      -1.585591      0.975920      6.628432
  C     -10.572855      0.938956      6.614981
  C      -9.583704      1.811489      7.343147
  O      -9.840625      2.979329      7.647906
  N      -8.383852      1.183229      7.630695
  C      -7.218521      1.717801      8.233218
  C      -6.122947      0.842287      8.376197
  C      -4.928503      1.290194      8.912828
  C      -4.820308      2.618798      9.311060
  F      -3.617762      3.045134      9.773809
  C      -5.880735      3.521476      9.179025
  C      -5.716943      4.976819      9.500787
  O      -5.109578      5.362319     10.479472
  C      -6.308236      5.968697      8.480174
  C      -5.997711      5.528716      7.071731
  C      -7.012844      5.090450      6.196669
  C      -6.650680      4.427031      5.023673
  N      -5.372126      4.224189      4.696347
  C      -4.374095      4.742722      5.474672
  C      -4.663691      5.403362      6.690378
  C      -7.087564      3.051956      8.642875
  C      -0.856216     -2.920325      8.396265
  C      -1.491035     -2.921555      7.012754
  O      -2.419663     -2.175844      6.690728
  N      -0.914176     -3.828647      6.148865
  C      -1.190877     -4.048437      4.783193
  C      -0.241720     -4.781307      4.044761
  C      -0.428131     -5.024962      2.684162
  C      -1.565684     -4.521196      2.057245
  F      -1.733361     -4.784517      0.727203
  C      -2.543359     -3.807930      2.760899
  C      -3.809663     -3.284585      2.149572
  O      -4.847282     -3.309897      2.794295
  C      -3.760604     -2.630881      0.777019
  C      -3.987377     -1.158870      1.017979
  C      -5.294682     -0.637802      1.012261
  C      -5.501888      0.641572      1.503105
  N      -4.503196      1.398191      1.951778
  C      -3.205322      0.957539      1.856933
  C      -2.926738     -0.354097      1.404008
  C      -2.349623     -3.587014      4.136464
  C      -6.349980     -6.544922     12.747252
  C      -6.425679     -6.898140     11.275943
  O      -6.278547     -8.040912     10.870792
  N      -6.660289     -5.810011     10.451352
  C      -6.793331     -5.758200      9.049195
  C      -6.754822     -6.901015      8.217889
  C      -6.888847     -6.755097      6.841477
  C      -7.054671     -5.491181      6.289248
  F      -7.189999     -5.425587      4.944252
  C      -7.096287     -4.328039      7.080554
  C      -7.247897     -2.918165      6.590721
  O      -7.371430     -2.003162      7.411149
  C      -7.197009     -2.637199      5.118284
  C      -7.041676     -1.180533      4.790358
  C      -8.097786     -0.422809      4.255167
  C      -7.829399      0.906308      3.921967
  N      -6.646952      1.505769      4.081573
  C      -5.614109      0.796447      4.632673
  C      -5.809734     -0.569587      4.987071
  C      -6.970014     -4.500402      8.465634
  H     -10.190773      0.697714      5.622886
  H     -10.754539     -0.013728      7.146336
  H     -11.504397      1.490803      6.522242
  H      -8.269658      0.225581      7.289667
  H      -6.243401     -0.187907      8.028232
  H      -4.076361      0.621285      9.004337
  H      -5.878693      6.953828      8.721555
  H      -7.400325      6.027727      8.630589
  H      -8.065377      5.174389      6.468568
  H      -7.393483      3.977408      4.360879
  H      -3.857854      5.734397      7.349628
  H      -7.932569      3.720896      8.526863
  H       0.212931     -2.708069      8.342158
  H      -1.340927     -2.153523      8.995576
  H      -0.968851     -3.896784      8.889516
  H      -0.112353     -4.344210      6.516456
  H       0.658615     -5.159930      4.540610
  H       0.297170     -5.603310      2.104863
  H      -2.799754     -2.819610      0.286450
  H      -4.557846     -3.050642      0.158553
  H      -6.138191     -1.243601      0.698415
  H      -6.505497      1.057966      1.587019
  H      -1.911109     -0.746757      1.432460
  H      -3.112257     -3.037447      4.686428
  H      -6.190661     -7.461630     13.332499
  H      -5.522515     -5.850773     12.931960
  H      -7.276651     -6.062968     13.082172
  H      -6.741527     -4.912111     10.917840
  H      -6.622057     -7.884234      8.661720
  H      -6.868204     -7.626652      6.179681
  H      -8.109798     -3.053445      4.682625
  H      -6.393572     -3.210400      4.664365
  H      -9.084116     -0.860000      4.078493
  H      -8.626696      1.526802      3.486687
  H      -4.981253     -1.171390      5.367168
  H      -6.999655     -3.593874      9.084550
  N      -4.266972      4.202864      2.112005
  N      -4.952603      4.716124      1.087974
  H      -5.965636      4.543583      1.160163
  H      -4.750742      5.699617      0.883004
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.691066385781
  N      -3.183996      4.397776      4.929651
  Mo     -3.864752      3.059582      3.411741
  N      -4.412021      1.443441      4.770594
  C      -3.401281      0.698045      5.518078
  C      -2.280629      1.590292      6.020988
  N      -1.604120      2.241835      4.902066
  C      -0.944661      3.507086      5.200044
  C      -1.964026      4.541473      5.689072
  C      -0.791573      1.339931      4.085294
  C      -0.981234      1.700365      2.604032
  N      -2.384193      1.901979      2.350433
  H      -1.526299      5.551952      5.584767
  H      -2.159707      4.398194      6.771163
  H      -0.488410      3.859717      4.260803
  H      -0.126907      3.397115      5.947980
  H      -0.546236      0.913089      1.962350
  H      -0.442744      2.633129      2.365046
  H      -1.151316      0.315014      4.247440
  H       0.277450      1.368732      4.376266
  H      -3.851941      0.219315      6.403538
  H      -2.984710     -0.137510      4.916676
  H      -2.715371      2.367098      6.668959
  H      -1.580168      0.987641      6.641381
  C     -10.534104      0.861553      6.653584
  C      -9.548770      1.759958      7.371319
  O      -9.813714      2.927879      7.658588
  N      -8.348926      1.150308      7.645209
  C      -7.196645      1.704216      8.224963
  C      -6.092907      0.845334      8.374275
  C      -4.901107      1.314978      8.915762
  C      -4.809281      2.645729      9.305832
  F      -3.611980      3.093831      9.767125
  C      -5.883053      3.533974      9.161012
  C      -5.730074      4.991657      9.479570
  O      -5.131728      5.385537     10.471273
  C      -6.318354      5.978893      8.455604
  C      -5.998442      5.533389      7.051613
  C      -7.006792      5.091990      6.176102
  C      -6.641747      4.424448      5.008325
  N      -5.366277      4.220310      4.682061
  C      -4.371673      4.740845      5.463058
  C      -4.663598      5.406020      6.674027
  C      -7.084613      3.043215      8.619938
  C      -0.903438     -2.878060      8.383693
  C      -1.528689     -2.902440      6.999462
  O      -2.477818     -2.183889      6.677083
  N      -0.931076     -3.804449      6.141107
  C      -1.204468     -4.037792      4.780411
  C      -0.251320     -4.769790      4.050189
  C      -0.442361     -5.032549      2.700276
  C      -1.582732     -4.542575      2.070969
  F      -1.757111     -4.830030      0.754188
  C      -2.560837     -3.825150      2.764194
  C      -3.830431     -3.314694      2.147179
  O      -4.875241     -3.366888      2.789807
  C      -3.773292     -2.638928      0.771838
  C      -3.991288     -1.160784      1.018919
  C      -5.293641     -0.630281      1.003789
  C      -5.492030      0.653462      1.491918
  N      -4.490460      1.406915      1.944930
  C      -3.195837      0.956695      1.855046
  C      -2.924591     -0.359661      1.408971
  C      -2.366493     -3.591911      4.134253
  C      -6.367196     -6.583280     12.731631
  C      -6.449436     -6.924854     11.254482
  O      -6.336049     -8.071474     10.825813
  N      -6.661360     -5.826190     10.447430
  C      -6.783284     -5.761962      9.049703
  C      -6.733575     -6.894543      8.214646
  C      -6.866170     -6.736550      6.839881
  C      -7.044707     -5.472468      6.291882
  F      -7.187954     -5.396081      4.945199
  C      -7.092691     -4.319509      7.089710
  C      -7.253816     -2.907907      6.609365
  O      -7.374872     -2.005549      7.445646
  C      -7.228595     -2.617952      5.124497
  C      -7.054991     -1.161853      4.795166
  C      -8.102352     -0.392856      4.267582
  C      -7.822711      0.932181      3.934946
  N      -6.636776      1.522732      4.088660
  C      -5.610014      0.803925      4.633934
  C      -5.815287     -0.562164      4.986517
  C      -6.962252     -4.502843      8.474343
  H     -10.141422      0.595226      5.660218
  H     -10.700211     -0.072293      7.205995
  H     -11.487240      1.396585      6.543327
  H      -8.229853      0.189784      7.318504
  H      -6.194366     -0.189568      8.041896
  H      -4.031936      0.662989      9.020078
  H      -5.891901      6.962637      8.697734
  H      -7.408920      6.040369      8.601108
  H      -8.058965      5.177592      6.444491
  H      -7.383836      3.974577      4.347839
  H      -3.861240      5.741172      7.332348
  H      -7.941612      3.700285      8.493748
  H       0.162692     -2.637247      8.328497
  H      -1.413955     -2.117552      8.982595
  H      -0.995393     -3.858512      8.880653
  H      -0.122014     -4.304279      6.510665
  H       0.650873     -5.137404      4.547139
  H       0.280813     -5.615932      2.131316
  H      -2.809994     -2.821942      0.286411
  H      -4.575808     -3.049916      0.142300
  H      -6.141026     -1.231830      0.682746
  H      -6.489592      1.078545      1.565433
  H      -1.911459     -0.759661      1.441006
  H      -3.128002     -3.040379      4.677772
  H      -6.235522     -7.508624     13.300974
  H      -5.517125     -5.913276     12.929808
  H      -7.283136     -6.075031     13.071620
  H      -6.736032     -4.930732     10.924021
  H      -6.594196     -7.878981      8.652642
  H      -6.836681     -7.599375      6.175339
  H      -8.168155     -3.016285      4.702752
  H      -6.431990     -3.204625      4.644633
  H      -9.092151     -0.819398      4.095089
  H      -8.614328      1.559828      3.504865
  H      -4.991868     -1.169033      5.361376
  H      -7.003600     -3.605360      9.095652
  N      -4.251243      4.199915      2.112286
  N      -4.941050      4.715060      1.095046
  H      -5.953273      4.540064      1.156089
  H      -4.740960      5.707393      0.936120
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.690417169360
  N      -3.148926      4.339877      4.950348
  Mo     -3.844114      3.039804      3.410247
  N      -4.402756      1.418360      4.758325
  C      -3.399067      0.650864      5.480266
  C      -2.265660      1.518852      5.990578
  N      -1.588135      2.187434      4.886811
  C      -0.921134      3.442087      5.198937
  C      -1.928805      4.464927      5.708269
  C      -0.785490      1.298464      4.055355
  C      -0.978734      1.679777      2.587326
  N      -2.378368      1.885794      2.340085
  H      -1.485186      5.474922      5.620960
  H      -2.120843      4.300307      6.782768
  H      -0.467243      3.811934      4.269605
  H      -0.106195      3.315224      5.934676
  H      -0.551562      0.903490      1.934142
  H      -0.437456      2.614427      2.364420
  H      -1.151029      0.271651      4.202129
  H       0.283960      1.320227      4.342365
  H      -3.848197      0.158836      6.357183
  H      -2.998984     -0.170348      4.862593
  H      -2.685437      2.279764      6.654544
  H      -1.571451      0.899959      6.589311
  C     -10.540921      0.844149      6.691740
  C      -9.531106      1.728831      7.387100
  O      -9.766431      2.900201      7.694023
  N      -8.334580      1.104685      7.648713
  C      -7.174717      1.640667      8.224812
  C      -6.081905      0.772404      8.355078
  C      -4.884003      1.228233      8.886837
  C      -4.779148      2.555147      9.291749
  F      -3.579659      2.988507      9.750481
  C      -5.842710      3.451722      9.169499
  C      -5.687131      4.909834      9.504851
  O      -5.083698      5.295933     10.500986
  C      -6.269996      5.912786      8.490125
  C      -5.953700      5.482264      7.081359
  C      -6.965639      5.060291      6.202353
  C      -6.607907      4.407119      5.027595
  N      -5.333657      4.195200      4.696882
  C      -4.333077      4.692135      5.486254
  C      -4.618541      5.345499      6.703279
  C      -7.048019      2.974164      8.632807
  C      -1.187314     -2.613562      8.344203
  C      -1.742616     -2.752213      6.954712
  O      -2.716876     -2.120745      6.569122
  N      -1.055152     -3.642620      6.155459
  C      -1.265802     -3.924116      4.796265
  C      -0.262176     -4.622249      4.092131
  C      -0.410998     -4.914250      2.739210
  C      -1.552924     -4.481554      2.079289
  F      -1.680182     -4.795283      0.760579
  C      -2.573299     -3.791812      2.744254
  C      -3.848750     -3.326053      2.104243
  O      -4.884891     -3.357674      2.737795
  C      -3.784934     -2.650104      0.724575
  C      -3.999727     -1.170552      0.978219
  C      -5.298916     -0.629541      0.952742
  C      -5.488162      0.657853      1.448280
  N      -4.482743      1.400822      1.919412
  C      -3.192954      0.944399      1.836826
  C      -2.929468     -0.374768      1.380927
  C      -2.423724     -3.540749      4.120652
  C      -6.371824     -6.525658     12.770887
  C      -6.424895     -6.885848     11.298914
  O      -6.288097     -8.037248     10.884362
  N      -6.643290     -5.799183     10.477183
  C      -6.752686     -5.750747      9.075605
  C      -6.680092     -6.890846      8.249957
  C      -6.812160     -6.747770      6.866947
  C      -7.006592     -5.490354      6.303510
  F      -7.152642     -5.429162      4.950263
  C      -7.074045     -4.330178      7.092699
  C      -7.250550     -2.923015      6.597821
  O      -7.449321     -2.030075      7.407101
  C      -7.207677     -2.630545      5.104676
  C      -7.044509     -1.172098      4.782436
  C      -8.093315     -0.403562      4.264338
  C      -7.816931      0.929096      3.952804
  N      -6.631636      1.519130      4.105469
  C      -5.604643      0.792697      4.628184
  C      -5.808270     -0.571894      4.972247
  C      -6.948736     -4.500214      8.483979
  H     -10.182446      0.584171      5.691204
  H     -10.700839     -0.094272      7.239037
  H     -11.483174      1.389483      6.612828
  H      -8.234209      0.140970      7.326227
  H      -6.198841     -0.256804      8.012130
  H      -4.020327      0.571288      8.971782
  H      -5.835314      6.891166      8.737213
  H      -7.360458      5.980784      8.641046
  H      -8.017840      5.152205      6.471433
  H      -7.357211      3.976787      4.364375
  H      -3.813593      5.662943      7.366217
  H      -7.897928      3.637381      8.523590
  H      -0.121955     -2.305329      8.316337
  H      -1.774828     -1.859398      8.880276
  H      -1.250404     -3.563367      8.882474
  H      -0.237573     -4.075606      6.561195
  H       0.642462     -4.940771      4.610479
  H       0.349272     -5.474157      2.190538
  H      -2.818858     -2.833680      0.242304
  H      -4.589360     -3.056255      0.091573
  H      -6.151391     -1.222849      0.617413
  H      -6.483555      1.094496      1.513435
  H      -1.917621     -0.782422      1.416186
  H      -3.219086     -3.018669      4.646077
  H      -6.236913     -7.442365     13.352603
  H      -5.535090     -5.841250     12.974869
  H      -7.298303     -6.024351     13.088421
  H      -6.740239     -4.900420     10.942768
  H      -6.527942     -7.869817      8.699367
  H      -6.770007     -7.617757      6.208751
  H      -8.137676     -3.033328      4.667894
  H      -6.398668     -3.213000      4.632891
  H      -9.080905     -0.832930      4.090344
  H      -8.609704      1.561543      3.539791
  H      -4.982360     -1.179139      5.340298
  H      -7.008327     -3.597645      9.096745
  N      -4.194749      4.203142      2.134769
  N      -4.870695      4.750013      1.119061
  H      -5.880413      4.594453      1.156166
  H      -4.647607      5.732751      0.982841
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.692570480938
  N      -3.159530      4.348270      4.946571
  Mo     -3.853334      3.045739      3.407127
  N      -4.421255      1.423465      4.745810
  C      -3.421207      0.656581      5.476564
  C      -2.289152      1.523723      5.992731
  N      -1.601689      2.187002      4.890195
  C      -0.931423      3.439758      5.203056
  C      -1.938569      4.469620      5.707241
  C      -0.797121      1.292933      4.062765
  C      -0.982017      1.676871      2.590144
  N      -2.381815      1.888472      2.336223
  H      -1.489886      5.477164      5.618192
  H      -2.134968      4.308984      6.783975
  H      -0.472875      3.804293      4.272238
  H      -0.116839      3.313227      5.944090
  H      -0.552533      0.898157      1.938589
  H      -0.436181      2.610297      2.367723
  H      -1.168025      0.267329      4.210127
  H       0.273300      1.309837      4.354476
  H      -3.875751      0.166654      6.351703
  H      -3.017588     -0.168812      4.861894
  H      -2.712058      2.289059      6.653448
  H      -1.599505      0.902016      6.599247
  C     -10.496566      0.754931      6.715282
  C      -9.502086      1.662846      7.411244
  O      -9.768705      2.828826      7.718254
  N      -8.289310      1.066480      7.655895
  C      -7.138841      1.627306      8.222798
  C      -6.026892      0.776288      8.361132
  C      -4.836039      1.250336      8.895603
  C      -4.754700      2.578847      9.294876
  F      -3.559361      3.030974      9.767029
  C      -5.836200      3.459865      9.161181
  C      -5.697868      4.916191      9.503287
  O      -5.102054      5.300433     10.501841
  C      -6.285180      5.915232      8.488142
  C      -5.968092      5.482358      7.079993
  C      -6.979231      5.059646      6.199269
  C      -6.619391      4.408749      5.022850
  N      -5.344877      4.200120      4.692958
  C      -4.345343      4.697659      5.483160
  C      -4.632481      5.347655      6.702271
  C      -7.034879      2.964609      8.622277
  C      -1.124121     -2.736020      8.396094
  C      -1.697300     -2.821640      6.999846
  O      -2.677617     -2.170254      6.643803
  N      -1.020807     -3.692269      6.165063
  C      -1.240200     -3.937819      4.796662
  C      -0.238598     -4.625577      4.085857
  C      -0.388746     -4.895821      2.731173
  C      -1.532738     -4.454574      2.076677
  F      -1.664352     -4.753403      0.757588
  C      -2.552863     -3.775270      2.747341
  C      -3.833343     -3.318910      2.107546
  O      -4.883068     -3.408248      2.732107
  C      -3.781505     -2.644121      0.734943
  C      -3.999158     -1.168626      0.989911
  C      -5.299851     -0.631617      0.971666
  C      -5.491409      0.655952      1.461595
  N      -4.486262      1.403324      1.921716
  C      -3.195343      0.947249      1.836684
  C      -2.930280     -0.371374      1.385215
  C      -2.400006     -3.540083      4.123608
  C      -6.358077     -6.458456     12.757526
  C      -6.428899     -6.826889     11.285010
  O      -6.275223     -7.974697     10.878968
  N      -6.666058     -5.747722     10.457378
  C      -6.785827     -5.707276      9.057436
  C      -6.716795     -6.851543      8.238466
  C      -6.852556     -6.716097      6.860310
  C      -7.048141     -5.462102      6.293794
  F      -7.193865     -5.407158      4.947656
  C      -7.112397     -4.298055      7.074957
  C      -7.288081     -2.895007      6.574131
  O      -7.459935     -1.989451      7.390331
  C      -7.248733     -2.615285      5.080686
  C      -7.072869     -1.160426      4.750458
  C      -8.114297     -0.389600      4.217285
  C      -7.831359      0.940958      3.903998
  N      -6.645526      1.528291      4.068924
  C      -5.624113      0.799660      4.605384
  C      -5.834921     -0.564524      4.951604
  C      -6.983396     -4.459996      8.462333
  H     -10.134353      0.510845      5.706417
  H     -10.628923     -0.191745      7.259567
  H     -11.457024      1.274769      6.645560
  H      -8.167733      0.104075      7.335877
  H      -6.124234     -0.257013      8.026598
  H      -3.961826      0.603213      8.990559
  H      -5.855070      6.896443      8.734943
  H      -7.375030      5.979139      8.638864
  H      -8.031524      5.151116      6.468422
  H      -7.365414      3.977447      4.356871
  H      -3.827920      5.666389      7.365816
  H      -7.895098      3.614630      8.509566
  H      -0.061861     -2.442028      8.368999
  H      -1.694070     -1.989479      8.960795
  H      -1.190167     -3.705726      8.909649
  H      -0.199483     -4.142970      6.556136
  H       0.665525     -4.954748      4.602769
  H       0.370155     -5.448387      2.177944
  H      -2.820056     -2.825219      0.243895
  H      -4.586220     -3.050182      0.111794
  H      -6.150959     -1.227506      0.645175
  H      -6.489725      1.090588      1.533884
  H      -1.918062     -0.777547      1.417526
  H      -3.194587     -3.023355      4.653200
  H      -6.203696     -7.369197     13.346083
  H      -5.523586     -5.763188     12.942894
  H      -7.287989     -5.968222     13.087876
  H      -6.766094     -4.847917     10.918394
  H      -6.561961     -7.827560      8.691004
  H      -6.811480     -7.589090      6.208277
  H      -8.188456     -3.009401      4.653149
  H      -6.448411     -3.208157      4.607957
  H      -9.102197     -0.815930      4.033451
  H      -8.619913      1.574632      3.479968
  H      -5.015101     -1.173732      5.332910
  H      -7.038542     -3.553753      9.070463
  N      -4.214030      4.211939      2.134766
  N      -4.896799      4.769397      1.131939
  H      -5.912042      4.613962      1.185083
  H      -4.674836      5.760100      0.988747
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.681936748484
  N      -3.174380      4.329584      5.042775
  Mo     -3.845166      3.086972      3.443888
  N      -4.461082      1.435162      4.714263
  C      -3.488617      0.634793      5.446860
  C      -2.360870      1.469321      6.018160
  N      -1.640030      2.153586      4.953252
  C      -0.963316      3.388293      5.322236
  C      -1.972068      4.412947      5.835571
  C      -0.828244      1.272691      4.119179
  C      -0.971982      1.703453      2.655174
  N      -2.361266      1.944364      2.372333
  H      -1.512581      5.418275      5.791880
  H      -2.196415      4.219471      6.901375
  H      -0.477326      3.776372      4.414373
  H      -0.167994      3.228797      6.079959
  H      -0.536847      0.938882      1.989994
  H      -0.407675      2.634475      2.476969
  H      -1.215203      0.248110      4.228219
  H       0.233425      1.266442      4.437430
  H      -3.971341      0.124479      6.294161
  H      -3.078483     -0.176990      4.816067
  H      -2.790363      2.222107      6.691587
  H      -1.693729      0.820685      6.623299
  C     -10.106322      0.190209      6.540596
  C      -9.195235      1.157684      7.267803
  O      -9.562552      2.285278      7.608942
  N      -7.937227      0.659071      7.505400
  C      -6.842541      1.295242      8.109647
  C      -5.666873      0.533516      8.238766
  C      -4.528706      1.090099      8.812087
  C      -4.566139      2.407235      9.260681
  F      -3.422429      2.937993      9.770938
  C      -5.714912      3.199457      9.141429
  C      -5.716092      4.643465      9.565797
  O      -5.165962      5.015290     10.591841
  C      -6.368821      5.659118      8.605864
  C      -6.025572      5.340669      7.175106
  C      -7.020534      4.967341      6.255559
  C      -6.636904      4.396642      5.046178
  N      -5.355005      4.201966      4.736425
  C      -4.370590      4.663719      5.565979
  C      -4.682407      5.254378      6.808295
  C      -6.856872      2.622986      8.559393
  C      -1.457120     -2.806773      8.372577
  C      -1.983102     -2.845136      6.953188
  O      -2.950456     -2.183041      6.582450
  N      -1.277565     -3.688738      6.119282
  C      -1.448096     -3.901952      4.739251
  C      -0.417261     -4.569036      4.051430
  C      -0.515066     -4.809962      2.686029
  C      -1.636195     -4.359590      1.998991
  F      -1.714594     -4.625785      0.667049
  C      -2.684174     -3.699919      2.646841
  C      -3.934469     -3.224852      1.965081
  O      -5.010240     -3.308997      2.545818
  C      -3.812954     -2.517225      0.612742
  C      -3.997843     -1.043169      0.897547
  C      -5.286323     -0.479772      0.855826
  C      -5.467853      0.794431      1.378180
  N      -4.462205      1.507118      1.888129
  C      -3.176288      1.031548      1.823600
  C      -2.921675     -0.278867      1.342667
  C      -2.585117     -3.495478      4.032723
  C      -6.352215     -5.912002     12.926370
  C      -6.406219     -6.371982     11.481036
  O      -6.233054     -7.541041     11.146023
  N      -6.663048     -5.350426     10.589388
  C      -6.780818     -5.400627      9.190244
  C      -6.691145     -6.593939      8.446436
  C      -6.826037     -6.550291      7.062111
  C      -7.039768     -5.338897      6.415312
  F      -7.186003     -5.372523      5.067671
  C      -7.125772     -4.128254      7.120292
  C      -7.322033     -2.766153      6.526477
  O      -7.520835     -1.806911      7.277324
  C      -7.257015     -2.579898      5.022354
  C      -7.096170     -1.138510      4.650575
  C      -8.129812     -0.379965      4.084542
  C      -7.848457      0.952926      3.776300
  N      -6.671063      1.548916      3.974937
  C      -5.660026      0.822689      4.535193
  C      -5.871006     -0.538100      4.875033
  C      -6.998115     -4.197398      8.516265
  H      -9.725536      0.012743      5.524997
  H     -10.152405     -0.782137      7.052918
  H     -11.108790      0.625220      6.486487
  H      -7.733694     -0.282085      7.158264
  H      -5.673013     -0.498097      7.868054
  H      -3.606120      0.516333      8.904356
  H      -6.001372      6.648159      8.912897
  H      -7.460435      5.646556      8.757606
  H      -8.076967      5.029531      6.515359
  H      -7.368431      3.994920      4.345450
  H      -3.891977      5.535641      7.504946
  H      -7.770010      3.200542      8.456573
  H      -0.396294     -2.514297      8.393361
  H      -2.044352     -2.080173      8.942435
  H      -1.541310     -3.793960      8.850268
  H      -0.468087     -4.147598      6.528244
  H       0.469138     -4.904755      4.594469
  H       0.268074     -5.344882      2.148510
  H      -2.839265     -2.711125      0.150342
  H      -4.607972     -2.888102     -0.048372
  H      -6.138833     -1.049824      0.490001
  H      -6.458276      1.245041      1.435799
  H      -1.919293     -0.705948      1.392485
  H      -3.402666     -2.996774      4.544297
  H      -6.185817     -6.781835     13.569152
  H      -5.532984     -5.192371     13.073415
  H      -7.291033     -5.419431     13.220052
  H      -6.781958     -4.425058     10.994152
  H      -6.521274     -7.536074      8.961006
  H      -6.770259     -7.463036      6.468058
  H      -8.179042     -3.010025      4.593651
  H      -6.433755     -3.179698      4.597010
  H      -9.110821     -0.812673      3.882481
  H      -8.631276      1.582146      3.334550
  H      -5.060481     -1.140184      5.284368
  H      -7.069036     -3.254953      9.064612
  N      -4.163694      4.299910      2.201754
  N      -4.816269      4.900320      1.205684
  H      -5.832355      4.767756      1.238940
  H      -4.567163      5.886376      1.091348
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.694273157371
  N      -3.157102      4.324055      4.980293
  Mo     -3.842666      3.043335      3.417965
  N      -4.437359      1.408429      4.730967
  C      -3.449657      0.630026      5.468712
  C      -2.320852      1.484876      6.009984
  N      -1.616103      2.148645      4.920636
  C      -0.939516      3.394209      5.253630
  C      -1.945226      4.428765      5.755906
  C      -0.811730      1.251184      4.096834
  C      -0.974825      1.649908      2.625256
  N      -2.368313      1.882127      2.354029
  H      -1.489028      5.433834      5.682853
  H      -2.156116      4.260581      6.829093
  H      -0.466154      3.762606      4.330719
  H      -0.133903      3.254508      6.005277
  H      -0.545425      0.872411      1.970980
  H      -0.415212      2.578226      2.420610
  H      -1.193639      0.228170      4.233400
  H       0.253676      1.255065      4.402317
  H      -3.919656      0.134942      6.332603
  H      -3.040634     -0.194702      4.850585
  H      -2.747055      2.250398      6.672069
  H      -1.642511      0.853162      6.621710
  C     -10.392775      0.679746      6.733971
  C      -9.386433      1.578045      7.422918
  O      -9.652469      2.736660      7.753690
  N      -8.168072      0.981466      7.638331
  C      -7.015083      1.541016      8.205940
  C      -5.887454      0.706708      8.334980
  C      -4.703493      1.203134      8.870701
  C      -4.645195      2.530835      9.281156
  F      -3.457560      3.002849      9.746662
  C      -5.744345      3.388958      9.159833
  C      -5.657876      4.840536      9.523553
  O      -5.078359      5.231283     10.525777
  C      -6.295406      5.827781      8.529249
  C      -5.977822      5.426970      7.111397
  C      -6.984551      5.021265      6.217648
  C      -6.617121      4.397547      5.027321
  N      -5.340140      4.189928      4.703964
  C      -4.345786      4.671535      5.509627
  C      -4.642052      5.305407      6.734932
  C      -6.931937      2.874521      8.619363
  C      -1.432858     -2.740707      8.400566
  C      -1.960696     -2.805773      6.981535
  O      -2.959121     -2.190200      6.611571
  N      -1.220254     -3.620521      6.149874
  C      -1.383154     -3.851922      4.771921
  C      -0.326461     -4.485118      4.092091
  C      -0.413880     -4.745957      2.730090
  C      -1.552363     -4.350256      2.037939
  F      -1.619590     -4.635026      0.709389
  C      -2.626223     -3.726004      2.677903
  C      -3.892089     -3.305937      1.989827
  O      -4.964984     -3.421886      2.569064
  C      -3.794786     -2.598529      0.637900
  C      -4.002741     -1.128808      0.927781
  C      -5.296512     -0.576285      0.899016
  C      -5.481220      0.701861      1.413225
  N      -4.474201      1.429141      1.901746
  C      -3.186778      0.957341      1.831232
  C      -2.930791     -0.355651      1.362343
  C      -2.535397     -3.498430      4.060638
  C      -6.353675     -6.276861     12.826309
  C      -6.381559     -6.680765     11.363775
  O      -6.187772     -7.833634     10.984794
  N      -6.644028     -5.629221     10.510009
  C      -6.744406     -5.627308      9.109191
  C      -6.627972     -6.789730      8.322062
  C      -6.746666     -6.695341      6.939126
  C      -6.970226     -5.463663      6.335850
  F      -7.100356     -5.447603      4.986238
  C      -7.083193     -4.282540      7.084985
  C      -7.291796     -2.902881      6.539984
  O      -7.519423     -1.980253      7.325340
  C      -7.201607     -2.663071      5.045494
  C      -7.048543     -1.211536      4.689437
  C      -8.088177     -0.465531      4.118574
  C      -7.826514      0.871481      3.814170
  N      -6.657710      1.485158      4.009976
  C      -5.634448      0.776529      4.571386
  C      -5.830414     -0.589889      4.919661
  C      -6.971630     -4.402645      8.478872
  H     -10.055107      0.462622      5.709529
  H     -10.501461     -0.279893      7.259742
  H     -11.359400      1.193486      6.701445
  H      -8.049973      0.020503      7.304935
  H      -5.961733     -0.330987      7.994195
  H      -3.817197      0.573677      8.958579
  H      -5.897432      6.819677      8.783862
  H      -7.384725      5.850829      8.694407
  H      -8.037783      5.105297      6.483559
  H      -7.359198      3.977981      4.348358
  H      -3.841727      5.610739      7.409717
  H      -7.806385      3.509853      8.514274
  H      -0.387328     -2.400768      8.418138
  H      -2.050472     -2.040406      8.971115
  H      -1.470769     -3.730588      8.880502
  H      -0.390856     -4.042045      6.560998
  H       0.572394     -4.779051      4.639131
  H       0.390440     -5.254804      2.199137
  H      -2.819527     -2.771293      0.170488
  H      -4.586246     -2.986031     -0.019244
  H      -6.148158     -1.154035      0.543758
  H      -6.473203      1.147481      1.473698
  H      -1.924696     -0.774551      1.402666
  H      -3.370508     -3.021040      4.565228
  H      -6.182830     -7.168784     13.436072
  H      -5.547485     -5.551792     13.013099
  H      -7.303423     -5.809710     13.126006
  H      -6.782342     -4.721982     10.948957
  H      -6.450251     -7.748105      8.802596
  H      -6.670389     -7.583709      6.312035
  H      -8.111540     -3.095320      4.592743
  H      -6.366196     -3.244960      4.625008
  H      -9.061469     -0.911740      3.909959
  H      -8.620206      1.488313      3.374738
  H      -5.011405     -1.181348      5.326617
  H      -7.063021     -3.483092      9.061339
  N      -4.180045      4.228222      2.153173
  N      -4.847054      4.804590      1.153266
  H      -5.862394      4.674838      1.205619
  H      -4.597307      5.787101      1.011221
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.695107029813
  N      -3.143513      4.326553      4.936386
  Mo     -3.831267      3.020798      3.396380
  N      -4.447248      1.420293      4.741396
  C      -3.469652      0.648247      5.498977
  C      -2.334375      1.504865      6.024420
  N      -1.618942      2.140150      4.925961
  C      -0.934205      3.387214      5.236686
  C      -1.934057      4.438290      5.714230
  C      -0.819130      1.218610      4.126127
  C      -0.971233      1.588720      2.647020
  N      -2.360241      1.828560      2.363834
  H      -1.470401      5.438522      5.623471
  H      -2.149769      4.292989      6.789208
  H      -0.454026      3.733852      4.309290
  H      -0.133499      3.256792      5.994080
  H      -0.546268      0.794846      2.010401
  H      -0.401395      2.507551      2.428253
  H      -1.210963      0.201895      4.283676
  H       0.244564      1.220104      4.437232
  H      -3.945557      0.182285      6.374641
  H      -3.070560     -0.197068      4.903323
  H      -2.755938      2.287567      6.667458
  H      -1.664173      0.881993      6.653225
  C     -10.402687      0.667268      6.793625
  C      -9.400955      1.603339      7.437056
  O      -9.672241      2.776784      7.707859
  N      -8.181410      1.019438      7.683208
  C      -7.029488      1.596896      8.237581
  C      -5.906948      0.763177      8.399421
  C      -4.721548      1.271269      8.917035
  C      -4.656414      2.610085      9.285287
  F      -3.466407      3.091012      9.733359
  C      -5.749850      3.469260      9.135668
  C      -5.656248      4.929933      9.460823
  O      -5.078529      5.341692     10.455505
  C      -6.291283      5.899027      8.446693
  C      -5.969087      5.475590      7.036601
  C      -6.974056      5.056692      6.146633
  C      -6.604433      4.411057      4.969230
  N      -5.326850      4.196897      4.653873
  C      -4.333035      4.689198      5.454306
  C      -4.631698      5.344989      6.667431
  C      -6.938725      2.944261      8.607071
  C      -1.476697     -2.786085      8.490371
  C      -1.996089     -2.857715      7.069292
  O      -3.027966     -2.297456      6.706960
  N      -1.208320     -3.611865      6.226152
  C      -1.356385     -3.832081      4.844992
  C      -0.274808     -4.420342      4.163015
  C      -0.350725     -4.679626      2.799619
  C      -1.503245     -4.326753      2.108381
  F      -1.559054     -4.614877      0.779412
  C      -2.599272     -3.741396      2.748957
  C      -3.876857     -3.360866      2.058529
  O      -4.947053     -3.513274      2.629898
  C      -3.796976     -2.666088      0.698643
  C      -4.005058     -1.193899      0.975600
  C      -5.296512     -0.636172      0.935082
  C      -5.475885      0.652960      1.424969
  N      -4.466897      1.382306      1.907408
  C      -3.182403      0.900910      1.852650
  C      -2.931823     -0.420158      1.404780
  C      -2.517960     -3.513624      4.133089
  C      -6.142958     -6.425153     12.683797
  C      -6.255896     -6.793026     11.216530
  O      -6.094300     -7.938070     10.800368
  N      -6.549009     -5.717593     10.402970
  C      -6.723604     -5.678639      9.009387
  C      -6.669849     -6.822080      8.187389
  C      -6.860478     -6.689791      6.815010
  C      -7.092949     -5.439127      6.255571
  F      -7.295023     -5.385461      4.915376
  C      -7.144932     -4.276159      7.039770
  C      -7.353666     -2.879602      6.540881
  O      -7.540965     -1.979030      7.359220
  C      -7.303920     -2.596585      5.051983
  C      -7.126219     -1.139430      4.729392
  C      -8.160917     -0.355538      4.202131
  C      -7.869005      0.976835      3.906783
  N      -6.677391      1.553850      4.074353
  C      -5.659749      0.811455      4.599843
  C      -5.885906     -0.553793      4.939672
  C      -6.962685     -4.434355      8.422804
  H     -10.067990      0.406610      5.779382
  H     -10.500608     -0.269178      7.362484
  H     -11.371941      1.171182      6.742042
  H      -8.066074      0.041967      7.396877
  H      -5.981500     -0.282407      8.092885
  H      -3.837531      0.641488      9.019204
  H      -5.894762      6.895605      8.686184
  H      -7.381236      5.924468      8.607134
  H      -8.028076      5.145183      6.408718
  H      -7.345115      3.979434      4.296093
  H      -3.832892      5.659048      7.340279
  H      -7.808121      3.580016      8.477015
  H      -0.451541     -2.385566      8.518137
  H      -2.135737     -2.133947      9.071513
  H      -1.459400     -3.784204      8.951435
  H      -0.360848     -3.996726      6.633535
  H       0.632831     -4.684362      4.710311
  H       0.472436     -5.156858      2.267247
  H      -2.824969     -2.838195      0.224478
  H      -4.592292     -3.062900      0.053051
  H      -6.149496     -1.214543      0.583434
  H      -6.465543      1.106369      1.471126
  H      -1.927803     -0.843329      1.454711
  H      -3.367734     -3.062365      4.638252
  H      -5.950500     -7.334106     13.261940
  H      -5.318860     -5.714059     12.843651
  H      -7.068575     -5.954175     13.045595
  H      -6.651188     -4.820218     10.870233
  H      -6.483994     -7.795614      8.633183
  H      -6.834539     -7.563220      6.162375
  H      -8.234705     -2.996739      4.614141
  H      -6.495235     -3.184753      4.592042
  H      -9.151036     -0.771892      4.010638
  H      -8.655208      1.620702      3.494017
  H      -5.074343     -1.174285      5.316468
  H      -7.005982     -3.528476      9.032238
  N      -4.152467      4.184444      2.107932
  N      -4.811379      4.750010      1.096186
  H      -5.828965      4.641969      1.151965
  H      -4.539486      5.721672      0.925891
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.696561553997
  N      -3.110364      4.300544      4.942968
  Mo     -3.811868      3.003046      3.402140
  N      -4.438883      1.404470      4.742241
  C      -3.466826      0.629278      5.505003
  C      -2.326390      1.478540      6.029907
  N      -1.605287      2.102754      4.929099
  C      -0.907968      3.343256      5.238357
  C      -1.898446      4.402634      5.718339
  C      -0.817074      1.170381      4.129878
  C      -0.966029      1.541712      2.649773
  N      -2.352146      1.799473      2.366463
  H      -1.427255      5.399304      5.627287
  H      -2.113086      4.259203      6.794209
  H      -0.426330      3.685446      4.309901
  H      -0.107029      3.205588      5.994916
  H      -0.550732      0.743047      2.012423
  H      -0.384652      2.453513      2.431756
  H      -1.220243      0.158002      4.291272
  H       0.246970      1.160349      4.440221
  H      -3.947758      0.168816      6.381100
  H      -3.071480     -0.219792      4.912115
  H      -2.742299      2.267040      6.670128
  H      -1.661202      0.852671      6.662690
  C     -10.342697      0.599786      6.796236
  C      -9.346233      1.542964      7.438684
  O      -9.626110      2.714614      7.707570
  N      -8.123140      0.965652      7.679587
  C      -6.974534      1.544269      8.239521
  C      -5.851833      0.712534      8.406251
  C      -4.669234      1.222104      8.930062
  C      -4.605091      2.560216      9.299155
  F      -3.415871      3.041919      9.747823
  C      -5.698233      3.418892      9.146056
  C      -5.606118      4.878822      9.475857
  O      -5.025413      5.284513     10.471148
  C      -6.243881      5.856592      8.472002
  C      -5.925627      5.448199      7.056858
  C      -6.934465      5.043101      6.165339
  C      -6.570722      4.405186      4.982066
  N      -5.295038      4.185810      4.664175
  C      -4.296439      4.667181      5.465495
  C      -4.589343      5.315932      6.683761
  C      -6.885235      2.892421      8.611668
  C      -1.832775     -2.682781      8.508471
  C      -2.292500     -2.785253      7.067043
  O      -3.345191     -2.294396      6.664015
  N      -1.423342     -3.480920      6.255704
  C      -1.506203     -3.714361      4.871930
  C      -0.368550     -4.244096      4.235787
  C      -0.378922     -4.514356      2.872934
  C      -1.522245     -4.229013      2.136275
  F      -1.511485     -4.530501      0.809303
  C      -2.671408     -3.699057      2.730777
  C      -3.937152     -3.376055      1.990771
  O      -5.022299     -3.571478      2.521466
  C      -3.832067     -2.659720      0.643239
  C      -4.028638     -1.191237      0.948604
  C      -5.315113     -0.621559      0.917921
  C      -5.482010      0.662770      1.423840
  N      -4.464824      1.378396      1.909121
  C      -3.185043      0.883952      1.850169
  C      -2.947692     -0.435186      1.391633
  C      -2.655395     -3.462854      4.114810
  C      -6.057959     -6.342126     12.687222
  C      -6.166020     -6.729473     11.224886
  O      -5.977424     -7.875189     10.820083
  N      -6.486427     -5.670736     10.400519
  C      -6.664347     -5.651538      9.007290
  C      -6.588631     -6.802640      8.198260
  C      -6.784001     -6.689889      6.825201
  C      -7.042159     -5.450963      6.251788
  F      -7.248757     -5.415729      4.911729
  C      -7.116808     -4.280948      7.022835
  C      -7.351081     -2.895733      6.506627
  O      -7.575349     -1.992768      7.314901
  C      -7.274112     -2.625377      5.016592
  C      -7.104063     -1.168599      4.689557
  C      -8.132845     -0.392650      4.139604
  C      -7.843484      0.940730      3.847829
  N      -6.659213      1.526067      4.038504
  C      -5.647615      0.791093      4.585072
  C      -5.871834     -0.575148      4.922407
  C      -6.929887     -4.419220      8.407263
  H     -10.013057      0.351489      5.776193
  H     -10.421301     -0.342112      7.358158
  H     -11.320054      1.090873      6.756900
  H      -8.007714     -0.013408      7.394891
  H      -5.917610     -0.332266      8.099022
  H      -3.783860      0.593748      9.032865
  H      -5.847476      6.850845      8.721384
  H      -7.333200      5.880219      8.634574
  H      -7.987332      5.133226      6.431208
  H      -7.314623      3.983311      4.306620
  H      -3.787765      5.620385      7.357797
  H      -7.754467      3.527520      8.474864
  H      -0.839452     -2.214989      8.576085
  H      -2.555143     -2.078271      9.065679
  H      -1.766568     -3.680087      8.968745
  H      -0.568617     -3.809862      6.696957
  H       0.531051     -4.454386      4.818762
  H       0.488495     -4.948002      2.375328
  H      -2.855026     -2.827875      0.179114
  H      -4.622136     -3.038768     -0.019208
  H      -6.173426     -1.187462      0.559384
  H      -6.467262      1.125212      1.476449
  H      -1.947888     -0.868444      1.435556
  H      -3.545771     -3.054302      4.584273
  H      -5.843464     -7.240304     13.274077
  H      -5.249939     -5.610562     12.837942
  H      -6.993142     -5.887758     13.046038
  H      -6.608818     -4.770821     10.858015
  H      -6.381989     -7.766910      8.654444
  H      -6.741953     -7.570004      6.183040
  H      -8.189592     -3.041180      4.560650
  H      -6.446944     -3.207609      4.581011
  H      -9.116354     -0.815101      3.928471
  H      -8.626791      1.579753      3.422038
  H      -5.064815     -1.190358      5.317044
  H      -6.990270     -3.507561      9.005940
  N      -4.125145      4.173361      2.116390
  N      -4.782162      4.749830      1.110718
  H      -5.801684      4.666175      1.176847
  H      -4.485782      5.713170      0.931239
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.697718048930
  N      -3.084396      4.266161      4.968929
  Mo     -3.796724      2.985138      3.419151
  N      -4.455392      1.391880      4.747034
  C      -3.502584      0.601299      5.516167
  C      -2.355140      1.432364      6.053844
  N      -1.615268      2.046536      4.959550
  C      -0.899353      3.274429      5.275794
  C      -1.875860      4.348099      5.751785
  C      -0.839210      1.101308      4.163462
  C      -0.969945      1.479477      2.683207
  N      -2.348701      1.763893      2.389892
  H      -1.388611      5.337568      5.665986
  H      -2.098979      4.206129      6.826091
  H      -0.406452      3.611033      4.351469
  H      -0.105821      3.121926      6.036661
  H      -0.564726      0.675522      2.046488
  H      -0.369211      2.380829      2.473800
  H      -1.262866      0.096161      4.320905
  H       0.222420      1.070834      4.481382
  H      -4.001924      0.143590      6.383818
  H      -3.113024     -0.250239      4.923434
  H      -2.764693      2.224811      6.692529
  H      -1.704336      0.796084      6.691789
  C     -10.320513      0.587717      6.761216
  C      -9.314009      1.519770      7.405087
  O      -9.586971      2.687614      7.696208
  N      -8.090740      0.936493      7.625095
  C      -6.944801      1.504847      8.196533
  C      -5.823317      0.672553      8.365208
  C      -4.648883      1.176523      8.913684
  C      -4.588668      2.510368      9.298126
  F      -3.405788      2.985983      9.769045
  C      -5.679952      3.370805      9.140299
  C      -5.593638      4.826372      9.490931
  O      -5.013323      5.218218     10.492777
  C      -6.221621      5.818632      8.496584
  C      -5.898623      5.424612      7.078484
  C      -6.906692      5.041026      6.177301
  C      -6.543598      4.412559      4.988912
  N      -5.268674      4.181333      4.676777
  C      -4.268787      4.643382      5.487840
  C      -4.561451      5.283005      6.711034
  C      -6.859719      2.848842      8.585761
  C      -2.038311     -2.700376      8.518130
  C      -2.468850     -2.812227      7.069117
  O      -3.556470     -2.408889      6.662951
  N      -1.532677     -3.412197      6.256390
  C      -1.579829     -3.632873      4.868823
  C      -0.402838     -4.087017      4.245688
  C      -0.376963     -4.345202      2.880897
  C      -1.523689     -4.121376      2.128812
  F      -1.473541     -4.412162      0.800490
  C      -2.709663     -3.660568      2.708621
  C      -3.977794     -3.387036      1.951536
  O      -5.062424     -3.629453      2.463037
  C      -3.878450     -2.656910      0.609945
  C      -4.060130     -1.189651      0.935176
  C      -5.339477     -0.603834      0.908111
  C      -5.490518      0.679416      1.422719
  N      -4.465282      1.377651      1.916768
  C      -3.192755      0.865302      1.860907
  C      -2.970645     -0.451776      1.389838
  C      -2.728848     -3.438819      4.094999
  C      -5.945531     -6.220285     12.701898
  C      -6.051621     -6.627942     11.245019
  O      -5.833864     -7.773051     10.851976
  N      -6.411006     -5.590062     10.410847
  C      -6.601563     -5.594163      9.019166
  C      -6.503250     -6.753497      8.224848
  C      -6.712952     -6.664177      6.851961
  C      -7.006477     -5.439897      6.264314
  F      -7.225637     -5.425990      4.925638
  C      -7.104845     -4.262549      7.020657
  C      -7.372572     -2.891018      6.485555
  O      -7.637239     -1.987731      7.280427
  C      -7.274947     -2.635622      4.992702
  C      -7.111348     -1.180703      4.654433
  C      -8.129481     -0.414535      4.072144
  C      -7.838670      0.918389      3.777916
  N      -6.662148      1.510892      3.993881
  C      -5.662684      0.783114      4.569821
  C      -5.888549     -0.579532      4.912355
  C      -6.903920     -4.377198      8.405248
  H     -10.009232      0.363693      5.730052
  H     -10.383431     -0.366805      7.302634
  H     -11.300425      1.075656      6.750989
  H      -7.982366     -0.039519      7.325975
  H      -5.877486     -0.369450      8.045821
  H      -3.764966      0.547086      9.024043
  H      -5.822491      6.807915      8.760509
  H      -7.311675      5.844779      8.653660
  H      -7.959968      5.139432      6.438750
  H      -7.288119      4.007620      4.304612
  H      -3.760636      5.571458      7.392764
  H      -7.728740      3.484352      8.445100
  H      -1.090855     -2.148000      8.609755
  H      -2.818532     -2.174857      9.078081
  H      -1.891424     -3.698286      8.957223
  H      -0.660914     -3.680563      6.704807
  H       0.498558     -4.249559      4.840630
  H       0.521700     -4.722575      2.393065
  H      -2.904663     -2.822503      0.138246
  H      -4.675648     -3.023911     -0.050321
  H      -6.204186     -1.155839      0.542480
  H      -6.469963      1.154193      1.477661
  H      -1.976541     -0.897999      1.432154
  H      -3.647393     -3.085142      4.553753
  H      -5.702505     -7.105465     13.297061
  H      -5.157252     -5.464741     12.839795
  H      -6.890714     -5.787151     13.061382
  H      -6.556659     -4.688384     10.858159
  H      -6.267856     -7.706030      8.691877
  H      -6.654350     -7.551563      6.221407
  H      -8.176001     -3.067605      4.522783
  H      -6.431593     -3.213896      4.580688
  H      -9.105113     -0.843105      3.838359
  H      -8.614100      1.551109      3.329269
  H      -5.090013     -1.185573      5.337492
  H      -6.982426     -3.459429      8.991923
  N      -4.082042      4.165825      2.136365
  N      -4.725021      4.758655      1.131696
  H      -5.746180      4.706617      1.198524
  H      -4.396311      5.709784      0.945940
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.698707144920
  N      -3.037051      4.219471      4.959782
  Mo     -3.763567      2.940170      3.413519
  N      -4.453344      1.366541      4.747569
  C      -3.517491      0.565188      5.526874
  C      -2.359519      1.381818      6.064621
  N      -1.603788      1.975264      4.969191
  C      -0.868482      3.193459      5.280406
  C      -1.829520      4.287143      5.745873
  C      -0.842237      1.009717      4.182183
  C      -0.958491      1.381519      2.698507
  N      -2.330197      1.690855      2.397355
  H      -1.326077      5.267946      5.655122
  H      -2.057761      4.156718      6.820977
  H      -0.366770      3.515462      4.355210
  H      -0.079742      3.032865      6.045766
  H      -0.565290      0.566288      2.068125
  H      -0.338825      2.269783      2.487863
  H      -1.285709      0.013856      4.345201
  H       0.217280      0.961115      4.504992
  H      -4.031141      0.121692      6.394397
  H      -3.137881     -0.296079      4.940732
  H      -2.759372      2.185516      6.696231
  H      -1.721392      0.740406      6.711928
  C     -10.304061      0.576666      6.772642
  C      -9.283309      1.507459      7.395863
  O      -9.543237      2.681282      7.674121
  N      -8.062841      0.916103      7.611054
  C      -6.914605      1.479761      8.181100
  C      -5.798655      0.642468      8.364422
  C      -4.625637      1.142507      8.919505
  C      -4.559406      2.477672      9.296105
  F      -3.377277      2.947243      9.775685
  C      -5.644763      3.344177      9.123338
  C      -5.552125      4.798678      9.474217
  O      -4.973020      5.185063     10.478778
  C      -6.171645      5.795680      8.480989
  C      -5.846392      5.402871      7.062780
  C      -6.855465      5.031552      6.157315
  C      -6.494804      4.402583      4.967992
  N      -5.221087      4.159658      4.660351
  C      -4.218862      4.610685      5.474696
  C      -4.509310      5.250535      6.698942
  C      -6.822640      2.826376      8.561006
  C      -2.365514     -2.510508      8.581868
  C      -2.745285     -2.684619      7.123339
  O      -3.855029     -2.388932      6.682743
  N      -1.735267     -3.206525      6.345697
  C      -1.722002     -3.462382      4.962356
  C      -0.494314     -3.842929      4.390556
  C      -0.402108     -4.127587      3.034062
  C      -1.534179     -4.002026      2.237324
  F      -1.413618     -4.316742      0.918998
  C      -2.769260     -3.612265      2.763989
  C      -4.023556     -3.424188      1.957259
  O      -5.112750     -3.706437      2.438374
  C      -3.912852     -2.705009      0.612394
  C      -4.079210     -1.235064      0.936285
  C      -5.349712     -0.630908      0.904793
  C      -5.483935      0.655181      1.416946
  N      -4.450915      1.338159      1.915576
  C      -3.186631      0.805537      1.866229
  C      -2.981786     -0.512670      1.393963
  C      -2.853991     -3.367754      4.143950
  C      -5.697535     -6.254344     12.594852
  C      -5.858256     -6.649083     11.139271
  O      -5.640004     -7.786562     10.726846
  N      -6.268723     -5.609831     10.330552
  C      -6.518499     -5.604863      8.948022
  C      -6.444151     -6.757052      8.140704
  C      -6.711170     -6.658885      6.778916
  C      -7.037186     -5.432160      6.214683
  F      -7.311090     -5.407385      4.887203
  C      -7.113714     -4.262005      6.984241
  C      -7.406673     -2.888531      6.469186
  O      -7.666201     -1.995869      7.279372
  C      -7.329185     -2.618990      4.978676
  C      -7.150556     -1.163105      4.650407
  C      -8.159011     -0.378085      4.075648
  C      -7.847429      0.950985      3.785297
  N      -6.659997      1.523143      3.998318
  C      -5.670902      0.777240      4.569307
  C      -5.917661     -0.581609      4.909646
  C      -6.856301     -4.385457      8.357807
  H     -10.009212      0.347471      5.737742
  H     -10.360935     -0.376007      7.318597
  H     -11.282297      1.068376      6.775305
  H      -7.967451     -0.064654      7.321604
  H      -5.849769     -0.402023      8.053031
  H      -3.746757      0.507642      9.041207
  H      -5.769348      6.782365      8.750328
  H      -7.262459      5.826022      8.633266
  H      -7.908517      5.139142      6.416135
  H      -7.240419      4.005839      4.279907
  H      -3.708043      5.529735      7.384107
  H      -7.687672      3.465792      8.408950
  H      -1.477335     -1.871927      8.688037
  H      -3.205319     -2.050933      9.112433
  H      -2.138981     -3.484489      9.042337
  H      -0.856316     -3.389373      6.824743
  H       0.395312     -3.926070      5.019428
  H       0.538002     -4.448824      2.586061
  H      -2.937900     -2.878582      0.146392
  H      -4.709936     -3.067351     -0.048412
  H      -6.220661     -1.170782      0.537188
  H      -6.456197      1.144108      1.467535
  H      -1.994338     -0.972384      1.438491
  H      -3.812106     -3.075584      4.562619
  H      -5.417837     -7.141933     13.170624
  H      -4.914759     -5.489215     12.708169
  H      -6.632851     -5.837909     12.997460
  H      -6.408105     -4.714211     10.791776
  H      -6.181593     -7.711272      8.589347
  H      -6.672078     -7.540959      6.139400
  H      -8.238734     -3.038677      4.515596
  H      -6.497163     -3.202183      4.553612
  H      -9.141981     -0.789601      3.841228
  H      -8.613590      1.597810      3.340093
  H      -5.129530     -1.200318      5.335145
  H      -6.917058     -3.472695      8.954811
  N      -4.027449      4.120230      2.123329
  N      -4.659634      4.721054      1.117642
  H      -5.681982      4.701212      1.192142
  H      -4.300894      5.657697      0.912600
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.699918648243
  N      -3.010790      4.187879      4.938033
  Mo     -3.752597      2.899999      3.404451
  N      -4.463808      1.351447      4.756320
  C      -3.537761      0.546831      5.546541
  C      -2.367411      1.355843      6.071296
  N      -1.603822      1.926848      4.969249
  C      -0.853843      3.139390      5.267012
  C      -1.801580      4.249691      5.721853
  C      -0.853734      0.944170      4.191446
  C      -0.964489      1.303781      2.704730
  N      -2.332245      1.626926      2.400846
  H      -1.286605      5.223289      5.619993
  H      -2.029552      4.133596      6.798644
  H      -0.349372      3.445552      4.337846
  H      -0.066066      2.977423      6.033283
  H      -0.580557      0.478083      2.082397
  H      -0.333437      2.182207      2.487016
  H      -1.307818     -0.044447      4.362740
  H       0.205017      0.886108      4.514941
  H      -4.057838      0.124544      6.421824
  H      -3.170051     -0.327439      4.971049
  H      -2.756381      2.172375      6.693283
  H      -1.736373      0.715978      6.727367
  C     -10.343551      0.608935      6.800811
  C      -9.308863      1.533733      7.409075
  O      -9.546626      2.719826      7.653379
  N      -8.099245      0.924793      7.642026
  C      -6.944929      1.478343      8.209528
  C      -5.846636      0.624170      8.417579
  C      -4.665241      1.113104      8.964309
  C      -4.574725      2.453106      9.316773
  F      -3.384925      2.908239      9.791621
  C      -5.643627      3.336486      9.122802
  C      -5.526650      4.793165      9.456357
  O      -4.949217      5.179500     10.462013
  C      -6.136267      5.790668      8.457978
  C      -5.811782      5.393914      7.040293
  C      -6.823581      5.028686      6.135175
  C      -6.467547      4.394901      4.946996
  N      -5.195293      4.142799      4.640178
  C      -4.189569      4.590027      5.452206
  C      -4.475716      5.233877      6.675839
  C      -6.827054      2.830944      8.561839
  C      -2.342042     -2.482306      8.641206
  C      -2.736004     -2.693340      7.191381
  O      -3.884249     -2.525139      6.782221
  N      -1.691635     -3.092397      6.386409
  C      -1.675356     -3.348587      5.002383
  C      -0.426818     -3.632476      4.419752
  C      -0.325558     -3.916151      3.063742
  C      -1.470818     -3.882807      2.276376
  F      -1.334566     -4.196671      0.959216
  C      -2.727225     -3.581200      2.810881
  C      -3.999972     -3.475788      2.014250
  O      -5.066906     -3.804334      2.513840
  C      -3.943498     -2.771869      0.658710
  C      -4.105341     -1.297724      0.969164
  C      -5.372757     -0.687398      0.940507
  C      -5.495821      0.606934      1.435351
  N      -4.456985      1.288155      1.925043
  C      -3.197151      0.745743      1.876724
  C      -3.002228     -0.574952      1.409587
  C      -2.817792     -3.342439      4.192310
  C      -5.597103     -6.264169     12.500603
  C      -5.794803     -6.650799     11.047243
  O      -5.575203     -7.782696     10.621815
  N      -6.238207     -5.610758     10.256939
  C      -6.526391     -5.599317      8.881570
  C      -6.470695     -6.746836      8.066159
  C      -6.775538     -6.642427      6.712752
  C      -7.119279     -5.413229      6.164785
  F      -7.430704     -5.380723      4.846155
  C      -7.177500     -4.247549      6.942805
  C      -7.481130     -2.871208      6.441965
  O      -7.747678     -1.987603      7.259667
  C      -7.409168     -2.588857      4.954500
  C      -7.208474     -1.132560      4.640591
  C      -8.203622     -0.324118      4.076132
  C      -7.867937      1.001893      3.799735
  N      -6.668813      1.549148      4.013992
  C      -5.692282      0.780659      4.576937
  C      -5.964843     -0.575390      4.906278
  C      -6.884167     -4.377630      8.307946
  H     -10.051963      0.361229      5.769064
  H     -10.413661     -0.335379      7.359884
  H     -11.313985      1.115365      6.796155
  H      -8.025102     -0.065518      7.378837
  H      -5.911591     -0.425836      8.127690
  H      -3.798298      0.464511      9.096492
  H      -5.728641      6.775388      8.726199
  H      -7.227516      5.828170      8.607317
  H      -7.875756      5.144000      6.394134
  H      -7.215685      4.001478      4.259518
  H      -3.672651      5.509798      7.360213
  H      -7.678466      3.483525      8.391661
  H      -1.531143     -1.746114      8.730242
  H      -3.215546     -2.124887      9.195024
  H      -1.993528     -3.425816      9.088904
  H      -0.789623     -3.185350      6.848432
  H       0.472527     -3.643709      5.040391
  H       0.632492     -4.166176      2.608226
  H      -2.983141     -2.943048      0.162625
  H      -4.760131     -3.147295      0.030899
  H      -6.249029     -1.226463      0.584666
  H      -6.464324      1.102245      1.484298
  H      -2.016804     -1.038762      1.451390
  H      -3.791890     -3.128736      4.620189
  H      -5.292922     -7.152602     13.062585
  H      -4.818831     -5.492398     12.597104
  H      -6.524492     -5.859365     12.932009
  H      -6.372951     -4.719312     10.727593
  H      -6.192759     -7.702661      8.501950
  H      -6.752246     -7.521223      6.067810
  H      -8.325791     -2.991294      4.491252
  H      -6.587169     -3.179329      4.522421
  H      -9.194756     -0.714338      3.839685
  H      -8.623462      1.668032      3.365259
  H      -5.190344     -1.212132      5.325808
  H      -6.930667     -3.468308      8.911706
  N      -4.005233      4.071239      2.102816
  N      -4.633620      4.671526      1.095306
  H      -5.655095      4.677560      1.179982
  H      -4.253342      5.593761      0.866694
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.700874423644
  N      -2.981149      4.149879      4.950447
  Mo     -3.731106      2.874776      3.409092
  N      -4.464166      1.328537      4.754109
  C      -3.551555      0.511347      5.546050
  C      -2.374656      1.306361      6.077947
  N      -1.600131      1.872486      4.981354
  C      -0.838245      3.075452      5.285301
  C      -1.774441      4.195195      5.738934
  C      -0.857000      0.885785      4.202985
  C      -0.957031      1.252886      2.717740
  N      -2.319815      1.591708      2.408276
  H      -1.247274      5.162695      5.641001
  H      -2.007593      4.079161      6.814216
  H      -0.326718      3.378491      4.359436
  H      -0.055894      2.902410      6.053470
  H      -0.578631      0.425829      2.094500
  H      -0.315654      2.125454      2.506733
  H      -1.321055     -0.099142      4.366526
  H       0.199762      0.815553      4.531179
  H      -4.081848      0.093873      6.416772
  H      -3.191034     -0.365618      4.969933
  H      -2.757448      2.124458      6.700694
  H      -1.753702      0.658261      6.734536
  C     -10.340245      0.608398      6.783978
  C      -9.303002      1.532054      7.389702
  O      -9.540547      2.717117      7.639768
  N      -8.093801      0.920651      7.620447
  C      -6.939566      1.465669      8.195734
  C      -5.849199      0.603170      8.407250
  C      -4.667756      1.081725      8.964122
  C      -4.569426      2.419751      9.322281
  F      -3.379765      2.864661      9.806269
  C      -5.630472      3.311155      9.124395
  C      -5.507598      4.765713      9.465182
  O      -4.924457      5.146016     10.470574
  C      -6.105319      5.769056      8.465965
  C      -5.778880      5.370937      7.049215
  C      -6.790320      5.019611      6.138689
  C      -6.435727      4.389143      4.948890
  N      -5.164543      4.127970      4.643756
  C      -4.157822      4.559572      5.463231
  C      -4.443345      5.197916      6.689742
  C      -6.813479      2.816055      8.554089
  C      -2.545199     -2.445211      8.660700
  C      -2.897032     -2.694430      7.207588
  O      -4.048604     -2.628790      6.781389
  N      -1.811211     -3.002622      6.418876
  C      -1.756327     -3.260392      5.037787
  C      -0.485022     -3.475957      4.474911
  C      -0.347962     -3.752178      3.120662
  C      -1.480902     -3.778319      2.315868
  F      -1.305933     -4.079373      1.000386
  C      -2.759698     -3.541945      2.830114
  C      -4.023931     -3.481786      2.013712
  O      -5.084662     -3.856782      2.492738
  C      -3.969870     -2.787322      0.652062
  C      -4.116231     -1.310489      0.957661
  C      -5.377717     -0.688231      0.926219
  C      -5.489797      0.605778      1.424836
  N      -4.446248      1.275003      1.921838
  C      -3.191298      0.721805      1.875077
  C      -3.006904     -0.597671      1.400514
  C      -2.883618     -3.311830      4.210641
  C      -5.435193     -6.196815     12.459999
  C      -5.666439     -6.599518     11.015932
  O      -5.435802     -7.730537     10.592402
  N      -6.148146     -5.573290     10.230520
  C      -6.470983     -5.575993      8.862756
  C      -6.421084     -6.728300      8.054236
  C      -6.760509     -6.637229      6.707443
  C      -7.131544     -5.416017      6.159135
  F      -7.476511     -5.396170      4.847784
  C      -7.184364     -4.245807      6.930615
  C      -7.510718     -2.875526      6.427808
  O      -7.786609     -1.995118      7.243919
  C      -7.436386     -2.591189      4.939027
  C      -7.224866     -1.135826      4.624946
  C      -8.209766     -0.322542      4.050513
  C      -7.862220      1.000164      3.770635
  N      -6.661538      1.540166      3.992347
  C      -5.695630      0.767250      4.565897
  C      -5.979770     -0.585670      4.897502
  C      -6.857812     -4.363018      8.289636
  H     -10.059026      0.371711      5.746901
  H     -10.401088     -0.341298      7.334144
  H     -11.312392      1.111212      6.793865
  H      -8.023051     -0.068881      7.353701
  H      -5.919580     -0.445289      8.113755
  H      -3.806509      0.426614      9.100031
  H      -5.691340      6.750545      8.736002
  H      -7.196562      5.814562      8.611665
  H      -7.842378      5.145445      6.393255
  H      -7.185145      4.008474      4.256447
  H      -3.640545      5.463448      7.378427
  H      -7.658159      3.475294      8.380928
  H      -1.803111     -1.638550      8.758123
  H      -3.455704     -2.165482      9.200087
  H      -2.121932     -3.352436      9.117301
  H      -0.912638     -3.026798      6.893748
  H       0.403771     -3.439504      5.108944
  H       0.628868     -3.949859      2.679411
  H      -3.014837     -2.970036      0.149011
  H      -4.796054     -3.158417      0.033579
  H      -6.258750     -1.218618      0.567530
  H      -6.454114      1.110572      1.471516
  H      -2.025457     -1.069950      1.443088
  H      -3.873924     -3.146361      4.624172
  H      -5.099056     -7.074707     13.019847
  H      -4.668676     -5.410008     12.528391
  H      -6.357418     -5.805186     12.914335
  H      -6.285297     -4.680850     10.698216
  H      -6.120003     -7.677334      8.489449
  H      -6.742623     -7.520268      6.068305
  H      -8.356797     -2.985870      4.475415
  H      -6.617771     -3.187756      4.506094
  H      -9.201500     -0.706835      3.807495
  H      -8.608571      1.669674      3.326013
  H      -5.212621     -1.225974      5.326795
  H      -6.899125     -3.450259      8.887935
  N      -3.964865      4.053527      2.111512
  N      -4.584647      4.665678      1.105658
  H      -5.605329      4.692127      1.191525
  H      -4.185880      5.579344      0.875232
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.701591476232
  N      -2.960873      4.128844      4.951266
  Mo     -3.710542      2.858379      3.403005
  N      -4.453908      1.310710      4.746160
  C      -3.548119      0.486079      5.537872
  C      -2.368684      1.274132      6.074902
  N      -1.589442      1.841558      4.982878
  C      -0.824674      3.041102      5.292606
  C      -1.756715      4.165331      5.744201
  C      -0.845421      0.857699      4.202210
  C      -0.938780      1.231675      2.718268
  N      -2.299857      1.574356      2.404699
  H      -1.223391      5.129604      5.648732
  H      -1.994167      4.049181      6.818373
  H      -0.308235      3.343467      4.369218
  H      -0.045796      2.863105      6.063260
  H      -0.559042      0.405881      2.094070
  H      -0.295266      2.103718      2.512285
  H      -1.310252     -0.127510      4.355812
  H       0.209865      0.783424      4.534204
  H      -4.084326      0.071056      6.406329
  H      -3.189763     -0.390973      4.959573
  H      -2.749726      2.091413      6.700333
  H      -1.752264      0.620169      6.729946
  C     -10.354135      0.627873      6.797844
  C      -9.306984      1.544854      7.396066
  O      -9.534445      2.731947      7.644879
  N      -8.100214      0.926249      7.623506
  C      -6.942083      1.464604      8.197598
  C      -5.857283      0.595064      8.411187
  C      -4.673234      1.067469      8.969271
  C      -4.567848      2.405526      9.326208
  F      -3.376853      2.844100      9.811930
  C      -5.623533      3.302556      9.125138
  C      -5.494661      4.756893      9.463353
  O      -4.910500      5.138706     10.467468
  C      -6.090490      5.756623      8.459851
  C      -5.761803      5.352287      7.045433
  C      -6.771526      5.004168      6.131579
  C      -6.414750      4.376123      4.941460
  N      -5.142903      4.114581      4.636701
  C      -4.137859      4.538974      5.462358
  C      -4.426490      5.172853      6.690487
  C      -6.808145      2.814075      8.554029
  C      -2.734438     -2.406363      8.674106
  C      -3.041982     -2.694705      7.218586
  O      -4.186903     -2.708762      6.770331
  N      -1.924461     -2.938831      6.452919
  C      -1.831768     -3.210238      5.077714
  C      -0.543235     -3.390184      4.542580
  C      -0.371369     -3.666200      3.192323
  C      -1.486682     -3.727625      2.364978
  F      -1.274298     -4.022941      1.053546
  C      -2.782374     -3.527233      2.851412
  C      -4.032633     -3.493377      2.010695
  O      -5.094339     -3.884591      2.474859
  C      -3.971240     -2.802843      0.647546
  C      -4.100451     -1.321472      0.942953
  C      -5.358403     -0.692551      0.904163
  C      -5.468110      0.600567      1.404154
  N      -4.425342      1.264513      1.909237
  C      -3.171625      0.708405      1.864472
  C      -2.989261     -0.610060      1.385253
  C      -2.939699     -3.297090      4.228487
  C      -5.287377     -6.184448     12.409324
  C      -5.551204     -6.589429     10.971159
  O      -5.317392     -7.717256     10.540936
  N      -6.069102     -5.569436     10.201155
  C      -6.427161     -5.573580      8.841961
  C      -6.389278     -6.724492      8.031114
  C      -6.760710     -6.633821      6.692444
  C      -7.149856     -5.413549      6.154839
  F      -7.523267     -5.391348      4.850818
  C      -7.190388     -4.245070      6.928884
  C      -7.524656     -2.874976      6.432970
  O      -7.812901     -1.999846      7.250271
  C      -7.458589     -2.587132      4.943897
  C      -7.233549     -1.133248      4.629691
  C      -8.212776     -0.313593      4.054675
  C      -7.855275      1.005549      3.768404
  N      -6.649998      1.536274      3.985293
  C      -5.689020      0.757476      4.559228
  C      -5.983589     -0.591827      4.897171
  C      -6.834762     -4.362242      8.280201
  H     -10.087762      0.397980      5.755571
  H     -10.413075     -0.325584      7.341574
  H     -11.323849      1.134692      6.823120
  H      -8.035254     -0.063255      7.356350
  H      -5.937337     -0.454077      8.119708
  H      -3.816746      0.407693      9.109015
  H      -5.676495      6.739329      8.725285
  H      -7.181920      5.803052      8.604089
  H      -7.823988      5.134859      6.381912
  H      -7.163575      4.000361      4.245685
  H      -3.625149      5.435709      7.381996
  H      -7.648394      3.478745      8.380228
  H      -2.050947     -1.549537      8.773962
  H      -3.672329     -2.182451      9.191880
  H      -2.258938     -3.276199      9.151706
  H      -1.034965     -2.909110      6.944238
  H       0.331225     -3.324164      5.193919
  H       0.619465     -3.835697      2.770894
  H      -3.023584     -3.006022      0.137481
  H      -4.809157     -3.164170      0.039124
  H      -6.240606     -1.218967      0.542392
  H      -6.430591      1.109352      1.444183
  H      -2.008651     -1.083194      1.429026
  H      -3.942527     -3.156591      4.621638
  H      -4.923607     -7.057443     12.959374
  H      -4.530780     -5.386755     12.456954
  H      -6.202503     -5.806946     12.889074
  H      -6.205185     -4.679636     10.673929
  H      -6.070936     -7.671938      8.457351
  H      -6.752244     -7.515756      6.051578
  H      -8.390262     -2.966485      4.490002
  H      -6.652551     -3.192851      4.500504
  H      -9.208250     -0.690620      3.815829
  H      -8.595728      1.679076      3.319751
  H      -5.220482     -1.237395      5.327351
  H      -6.864115     -3.450462      8.880487
  N      -3.937810      4.041475      2.108190
  N      -4.555786      4.659322      1.104897
  H      -5.575654      4.696379      1.195931
  H      -4.149930      5.569077      0.871515
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702068608306
  N      -2.966954      4.137712      4.937258
  Mo     -3.714205      2.863655      3.387562
  N      -4.433364      1.300077      4.733819
  C      -3.513627      0.478817      5.513224
  C      -2.335749      1.275212      6.043383
  N      -1.572033      1.859991      4.949698
  C      -0.819410      3.066414      5.262104
  C      -1.758801      4.179705      5.724001
  C      -0.817735      0.895777      4.154785
  C      -0.927178      1.279328      2.674638
  N      -2.295914      1.602154      2.373539
  H      -1.233482      5.148373      5.628977
  H      -1.989531      4.056735      6.798750
  H      -0.311009      3.378754      4.337647
  H      -0.034387      2.892626      6.027294
  H      -0.538932      0.463093      2.043134
  H      -0.299705      2.162724      2.468006
  H      -1.263152     -0.098436      4.297445
  H       0.240852      0.834852      4.479169
  H      -4.038278      0.057152      6.386055
  H      -3.152535     -0.391829      4.926610
  H      -2.719453      2.084111      6.678138
  H      -1.707632      0.621832      6.687391
  C     -10.359219      0.637002      6.809869
  C      -9.310630      1.549937      7.411453
  O      -9.541761      2.731585      7.681586
  N      -8.098599      0.934623      7.619158
  C      -6.937855      1.470108      8.190997
  C      -5.849764      0.600062      8.387876
  C      -4.664177      1.068157      8.947036
  C      -4.559805      2.403076      9.316273
  F      -3.367194      2.839528      9.800200
  C      -5.617359      3.300149      9.127812
  C      -5.487474      4.753926      9.468069
  O      -4.894411      5.137968     10.465733
  C      -6.089884      5.748411      8.463095
  C      -5.766312      5.337376      7.049387
  C      -6.778256      4.981164      6.140768
  C      -6.422798      4.354931      4.949803
  N      -5.150545      4.105516      4.634813
  C      -4.144450      4.533569      5.457788
  C      -4.432280      5.161835      6.688980
  C      -6.805096      2.815280      8.560651
  C      -2.747550     -2.477455      8.704986
  C      -3.042479     -2.744326      7.243042
  O      -4.185375     -2.779679      6.790091
  N      -1.915314     -2.944196      6.477906
  C      -1.811989     -3.202489      5.101147
  C      -0.519519     -3.372817      4.572331
  C      -0.339221     -3.630007      3.219325
  C      -1.449782     -3.688433      2.385591
  F      -1.228638     -3.967417      1.071863
  C      -2.749321     -3.502381      2.866532
  C      -3.997399     -3.482418      2.022494
  O      -5.053773     -3.884330      2.489975
  C      -3.949751     -2.802445      0.654361
  C      -4.074254     -1.316982      0.929175
  C      -5.338564     -0.699648      0.896519
  C      -5.459054      0.592514      1.395156
  N      -4.420497      1.266580      1.894639
  C      -3.160320      0.726134      1.837223
  C      -2.966418     -0.590186      1.354977
  C      -2.914258     -3.281164      4.244179
  C      -5.295143     -6.196990     12.410197
  C      -5.576310     -6.603269     10.975067
  O      -5.346704     -7.730956     10.542685
  N      -6.104586     -5.583754     10.211834
  C      -6.474558     -5.585884      8.855595
  C      -6.451040     -6.736999      8.044826
  C      -6.830977     -6.643470      6.708566
  C      -7.212297     -5.419559      6.173704
  F      -7.593637     -5.392529      4.871748
  C      -7.237219     -4.251198      6.947758
  C      -7.555134     -2.877921      6.453035
  O      -7.836825     -1.999944      7.269343
  C      -7.475783     -2.587000      4.964334
  C      -7.228806     -1.135753      4.648467
  C      -8.201873     -0.313016      4.067241
  C      -7.835915      1.000749      3.768403
  N      -6.627563      1.524549      3.980610
  C      -5.669811      0.744948      4.559113
  C      -5.973401     -0.601353      4.908994
  C      -6.876820     -4.371505      8.297086
  H     -10.111410      0.436590      5.757108
  H     -10.401336     -0.330460      7.329757
  H     -11.332566      1.134330      6.865686
  H      -8.028802     -0.049951      7.336121
  H      -5.936188     -0.444980      8.084254
  H      -3.806988      0.408431      9.080463
  H      -5.677504      6.734206      8.719618
  H      -7.180592      5.792365      8.612880
  H      -7.830358      5.107405      6.394891
  H      -7.172983      3.976489      4.256852
  H      -3.629126      5.431458      7.375892
  H      -7.646451      3.481307      8.398718
  H      -2.086420     -1.605234      8.823704
  H      -3.693592     -2.286693      9.221316
  H      -2.251075     -3.342066      9.170120
  H      -1.028929     -2.901857      6.973266
  H       0.350816     -3.312638      5.229664
  H       0.654516     -3.790670      2.801232
  H      -3.015041     -3.024337      0.127523
  H      -4.804104     -3.164207      0.069363
  H      -6.218857     -1.236473      0.545339
  H      -6.426977      1.090911      1.440971
  H      -1.979370     -1.050263      1.390977
  H      -3.919432     -3.147187      4.632933
  H      -4.922947     -7.068620     12.956848
  H      -4.539135     -5.398060     12.446407
  H      -6.204832     -5.821455     12.901722
  H      -6.235120     -4.694282     10.686567
  H      -6.136070     -7.686754      8.468529
  H      -6.834229     -7.525428      6.067677
  H      -8.418883     -2.941974      4.513822
  H      -6.685500     -3.208857      4.516288
  H      -9.200319     -0.685117      3.833107
  H      -8.570296      1.674779      3.310713
  H      -5.213906     -1.251318      5.339676
  H      -6.892972     -3.459903      8.897899
  N      -3.966575      4.049340      2.100483
  N      -4.602996      4.665927      1.108155
  H      -5.621714      4.695778      1.215758
  H      -4.209334      5.580587      0.872601
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702275933578
  N      -2.953492      4.127117      4.923630
  Mo     -3.708683      2.855977      3.374372
  N      -4.415762      1.285833      4.719445
  C      -3.489123      0.463453      5.490118
  C      -2.308715      1.260077      6.015710
  N      -1.554133      1.851891      4.919395
  C      -0.802387      3.059035      5.233420
  C      -1.741875      4.167899      5.705117
  C      -0.802051      0.893813      4.115063
  C      -0.921549      1.283956      2.637215
  N      -2.293080      1.603061      2.346722
  H      -1.218786      5.138051      5.612173
  H      -1.967717      4.040103      6.780624
  H      -0.299112      3.376811      4.307911
  H      -0.012982      2.883827      5.994205
  H      -0.535022      0.471692      1.999390
  H      -0.298243      2.170259      2.430406
  H      -1.243899     -0.102909      4.255585
  H       0.258562      0.834170      4.432811
  H      -4.006531      0.037446      6.366096
  H      -3.130321     -0.404147      4.896947
  H      -2.689235      2.065433      6.657067
  H      -1.674398      0.604658      6.652725
  C     -10.353527      0.618453      6.845650
  C      -9.297229      1.521155      7.449680
  O      -9.514361      2.707312      7.711289
  N      -8.092304      0.894431      7.656599
  C      -6.926371      1.423164      8.222749
  C      -5.842373      0.548209      8.421574
  C      -4.652152      1.014020      8.971820
  C      -4.538110      2.350705      9.331322
  F      -3.340611      2.782791      9.807046
  C      -5.590749      3.253143      9.142242
  C      -5.449221      4.708890      9.472641
  O      -4.855141      5.092235     10.469478
  C      -6.061456      5.706597      8.475803
  C      -5.744341      5.307956      7.057122
  C      -6.760493      4.956095      6.151527
  C      -6.409901      4.338101      4.954927
  N      -5.139194      4.092096      4.633287
  C      -4.128801      4.517776      5.452542
  C      -4.411437      5.139875      6.688022
  C      -6.784227      2.770493      8.583026
  C      -2.842587     -2.504451      8.720452
  C      -3.124076     -2.756413      7.252183
  O      -4.264843     -2.837642      6.798557
  N      -1.986296     -2.886464      6.486460
  C      -1.858932     -3.125455      5.106222
  C      -0.553940     -3.242604      4.593765
  C      -0.344830     -3.479741      3.241128
  C      -1.440206     -3.574587      2.391167
  F      -1.190507     -3.832616      1.078050
  C      -2.752258     -3.444923      2.855436
  C      -3.986723     -3.477395      1.994088
  O      -5.034988     -3.913243      2.449689
  C      -3.945970     -2.797714      0.626273
  C      -4.072814     -1.315201      0.908122
  C      -5.340316     -0.702754      0.888742
  C      -5.461261      0.587881      1.391430
  N      -4.419818      1.262920      1.883469
  C      -3.158514      0.726156      1.814370
  C      -2.964230     -0.588164      1.329132
  C      -2.945640     -3.237653      4.231679
  C      -5.343145     -6.136451     12.444138
  C      -5.604673     -6.554238     11.008734
  O      -5.358044     -7.681690     10.584644
  N      -6.137197     -5.545861     10.234165
  C      -6.489963     -5.560903      8.873629
  C      -6.449130     -6.718583      8.073105
  C      -6.813335     -6.639045      6.731860
  C      -7.195973     -5.422366      6.182060
  F      -7.563517     -5.408165      4.876149
  C      -7.238868     -4.248066      6.945805
  C      -7.559261     -2.882505      6.433978
  O      -7.860749     -1.999588      7.238931
  C      -7.455733     -2.602435      4.945307
  C      -7.207341     -1.152416      4.627336
  C      -8.177658     -0.333227      4.035907
  C      -7.813094      0.980727      3.739572
  N      -6.606926      1.506783      3.960126
  C      -5.651439      0.729941      4.546655
  C      -5.955408     -0.615577      4.898313
  C      -6.893884     -4.353946      8.300314
  H     -10.110234      0.424251      5.790088
  H     -10.397884     -0.352321      7.358742
  H     -11.324595      1.120494      6.908162
  H      -8.035514     -0.094637      7.382810
  H      -5.933431     -0.497710      8.123779
  H      -3.797435      0.350711      9.106459
  H      -5.651657      6.692321      8.736392
  H      -7.151455      5.745891      8.631620
  H      -7.811461      5.076866      6.412735
  H      -7.162597      3.962424      4.263018
  H      -3.605292      5.407249      7.372249
  H      -7.623170      3.440170      8.419125
  H      -2.221516     -1.606699      8.856976
  H      -3.796085     -2.365879      9.240054
  H      -2.307601     -3.354992      9.168912
  H      -1.105522     -2.809013      6.988560
  H       0.304204     -3.156671      5.264250
  H       0.660059     -3.597788      2.835964
  H      -3.012654     -3.016580      0.095987
  H      -4.802217     -3.161862      0.045294
  H      -6.221350     -1.241810      0.543189
  H      -6.430100      1.082646      1.448658
  H      -1.975280     -1.045305      1.356273
  H      -3.959906     -3.144979      4.605819
  H      -4.967230     -7.000922     12.999407
  H      -4.596391     -5.329063     12.483958
  H      -6.262013     -5.768098     12.923709
  H      -6.283027     -4.654652     10.701823
  H      -6.133246     -7.662752      8.508622
  H      -6.804006     -7.526667      6.099083
  H      -8.393271     -2.958667      4.484037
  H      -6.659716     -3.227276      4.512233
  H      -9.173595     -0.707801      3.795106
  H      -8.546683      1.653362      3.278737
  H      -5.199735     -1.263327      5.336519
  H      -6.924848     -3.437713      8.893371
  N      -3.973702      4.045888      2.093771
  N      -4.620360      4.667287      1.112024
  H      -5.637019      4.703309      1.234211
  H      -4.223400      5.579136      0.871631
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702347525888
  N      -2.970072      4.168298      4.901836
  Mo     -3.716768      2.889022      3.354275
  N      -4.392061      1.306217      4.703923
  C      -3.447147      0.493325      5.462341
  C      -2.272492      1.303188      5.981203
  N      -1.536747      1.913118      4.882537
  C      -0.802670      3.130832      5.197968
  C      -1.756256      4.222923      5.678868
  C      -0.772430      0.973341      4.068733
  C      -0.909948      1.366396      2.593712
  N      -2.289309      1.660012      2.314981
  H      -1.247567      5.200961      5.588098
  H      -1.976095      4.087144      6.754509
  H      -0.309007      3.460477      4.271501
  H      -0.006861      2.964718      5.953948
  H      -0.513455      0.563377      1.950276
  H      -0.305370      2.264937      2.384516
  H      -1.194133     -0.032243      4.206204
  H       0.291074      0.931964      4.379028
  H      -3.948568      0.057296      6.342683
  H      -3.082948     -0.366328      4.862625
  H      -2.658231      2.099442      6.630850
  H      -1.623338      0.652966      6.607715
  C     -10.343670      0.585324      6.902535
  C      -9.293483      1.505601      7.490258
  O      -9.524692      2.690150      7.747919
  N      -8.079381      0.894249      7.691669
  C      -6.911040      1.437589      8.240877
  C      -5.815919      0.573209      8.425239
  C      -4.621797      1.051864      8.954494
  C      -4.515627      2.390614      9.309893
  F      -3.315985      2.835111      9.767897
  C      -5.579530      3.282204      9.136299
  C      -5.448605      4.740239      9.461504
  O      -4.840967      5.133635     10.446046
  C      -6.075954      5.727880      8.463691
  C      -5.762917      5.325254      7.045273
  C      -6.779795      4.959646      6.145777
  C      -6.428163      4.341964      4.949270
  N      -5.156625      4.108254      4.622085
  C      -4.146872      4.546146      5.435710
  C      -4.430234      5.168960      6.670526
  C      -6.776499      2.787133      8.595610
  C      -2.927266     -2.596888      8.720820
  C      -3.188066     -2.818216      7.244035
  O      -4.320326     -2.833125      6.763787
  N      -2.040964     -2.994063      6.501663
  C      -1.895201     -3.222333      5.121821
  C      -0.586004     -3.382311      4.631712
  C      -0.359722     -3.602665      3.278789
  C      -1.441343     -3.639025      2.407210
  F      -1.176993     -3.879745      1.093450
  C      -2.756577     -3.470920      2.850540
  C      -3.975992     -3.458636      1.968126
  O      -5.037229     -3.893551      2.393376
  C      -3.899357     -2.767853      0.606382
  C      -4.036130     -1.286677      0.890523
  C      -5.310446     -0.688074      0.870971
  C      -5.446831      0.599808      1.376325
  N      -4.412497      1.287834      1.865200
  C      -3.144379      0.768250      1.790375
  C      -2.935155     -0.546238      1.309325
  C      -2.968436     -3.281254      4.226376
  C      -5.415198     -6.193336     12.482191
  C      -5.658339     -6.601497     11.041030
  O      -5.410916     -7.727635     10.613644
  N      -6.171493     -5.584731     10.264167
  C      -6.499863     -5.588499      8.897346
  C      -6.455219     -6.741931      8.090674
  C      -6.795663     -6.651560      6.743644
  C      -7.159445     -5.428641      6.194764
  F      -7.505249     -5.404502      4.882679
  C      -7.205659     -4.258195      6.964691
  C      -7.509764     -2.887134      6.456934
  O      -7.819516     -2.008178      7.262395
  C      -7.407179     -2.602145      4.969309
  C      -7.168482     -1.150237      4.651658
  C      -8.151674     -0.338071      4.071341
  C      -7.798742      0.976984      3.766061
  N      -6.592557      1.510087      3.969023
  C      -5.624623      0.740772      4.545377
  C      -5.916747     -0.605427      4.905636
  C      -6.883702     -4.374812      8.324320
  H     -10.111842      0.391006      5.844727
  H     -10.367762     -0.384293      7.419295
  H     -11.320864      1.073313      6.975953
  H      -8.013749     -0.095611      7.423470
  H      -5.904692     -0.473989      8.130554
  H      -3.759237      0.397034      9.079106
  H      -5.672987      6.718502      8.716242
  H      -7.165228      5.758583      8.626288
  H      -7.830746      5.070277      6.411454
  H      -7.180247      3.957068      4.261631
  H      -3.623609      5.446663      7.350076
  H      -7.624024      3.448115      8.444720
  H      -2.259132     -1.737246      8.880845
  H      -3.882886     -2.409468      9.220542
  H      -2.451266     -3.480284      9.171595
  H      -1.168614     -2.961381      7.022517
  H       0.261758     -3.340366      5.319318
  H       0.647774     -3.750843      2.889974
  H      -2.955116     -2.987369      0.096011
  H      -4.742998     -3.128241      0.004349
  H      -6.185257     -1.236905      0.524845
  H      -6.421182      1.082993      1.434232
  H      -1.940104     -0.990046      1.332970
  H      -3.986071     -3.159073      4.583135
  H      -5.052644     -7.063160     13.037964
  H      -4.664416     -5.390772     12.537364
  H      -6.338727     -5.822221     12.950187
  H      -6.318341     -4.695271     10.734750
  H      -6.155104     -7.691287      8.525965
  H      -6.783162     -7.535635      6.105799
  H      -8.345693     -2.959227      4.510490
  H      -6.611158     -3.223458      4.531767
  H      -9.148134     -0.719911      3.844536
  H      -8.541102      1.643584      3.310184
  H      -5.151713     -1.248128      5.334831
  H      -6.917376     -3.461908      8.922472
  N      -4.007121      4.076565      2.077972
  N      -4.670002      4.691048      1.102198
  H      -5.686057      4.711022      1.231950
  H      -4.289619      5.610427      0.864117
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702329594042
  N      -2.967088      4.152004      4.885743
  Mo     -3.721071      2.863401      3.345148
  N      -4.393839      1.288162      4.708648
  C      -3.447880      0.469255      5.458125
  C      -2.265754      1.273985      5.970835
  N      -1.536135      1.889523      4.870717
  C      -0.802552      3.108190      5.186453
  C      -1.754383      4.203160      5.664962
  C      -0.769297      0.955776      4.051717
  C      -0.913090      1.349953      2.577198
  N      -2.295188      1.635421      2.305165
  H      -1.242164      5.179374      5.573634
  H      -1.976213      4.070084      6.740714
  H      -0.308333      3.436712      4.259665
  H      -0.006534      2.942074      5.942836
  H      -0.515181      0.548584      1.932036
  H      -0.313850      2.251502      2.365267
  H      -1.184618     -0.052712      4.186003
  H       0.295192      0.918633      4.358908
  H      -3.945680      0.035334      6.342242
  H      -3.091603     -0.389803      4.854303
  H      -2.644881      2.067830      6.628179
  H      -1.612821      0.619467      6.589236
  C     -10.356377      0.621589      6.891398
  C      -9.299416      1.541153      7.468482
  O      -9.531640      2.722527      7.740192
  N      -8.081777      0.929753      7.652054
  C      -6.909473      1.467641      8.198484
  C      -5.812907      0.601308      8.371794
  C      -4.618626      1.073617      8.905107
  C      -4.510970      2.409136      9.271590
  F      -3.311295      2.847274      9.736214
  C      -5.574817      3.302977      9.106314
  C      -5.441348      4.758008      9.439579
  O      -4.817683      5.147925     10.415550
  C      -6.065227      5.745195      8.441266
  C      -5.754897      5.330310      7.025466
  C      -6.773747      4.962398      6.128540
  C      -6.424297      4.336123      4.935318
  N      -5.153949      4.096405      4.608615
  C      -4.142052      4.534976      5.419160
  C      -4.423273      5.165056      6.651436
  C      -6.772831      2.813865      8.563578
  C      -2.804540     -2.474327      8.759228
  C      -3.083964     -2.749235      7.294348
  O      -4.223435     -2.847620      6.841982
  N      -1.945725     -2.868247      6.528333
  C      -1.814782     -3.129937      5.153101
  C      -0.507787     -3.247626      4.646175
  C      -0.292925     -3.480632      3.293852
  C      -1.384991     -3.571150      2.439292
  F      -1.128121     -3.813094      1.124179
  C      -2.700124     -3.450303      2.899365
  C      -3.931913     -3.499354      2.033160
  O      -4.968690     -3.971790      2.479125
  C      -3.902531     -2.821941      0.662580
  C      -4.036597     -1.335292      0.925106
  C      -5.314308     -0.742604      0.913108
  C      -5.452937      0.551989      1.400234
  N      -4.418581      1.250176      1.873697
  C      -3.148984      0.736163      1.791285
  C      -2.935733     -0.581292      1.318211
  C      -2.898848     -3.250769      4.275647
  C      -5.421391     -6.345633     12.422611
  C      -5.692572     -6.719459     10.977023
  O      -5.455867     -7.835669     10.520410
  N      -6.217939     -5.684331     10.232642
  C      -6.568009     -5.654763      8.870849
  C      -6.555311     -6.791918      8.039975
  C      -6.913815     -6.667991      6.700400
  C      -7.264597     -5.427713      6.183324
  F      -7.626809     -5.368764      4.877058
  C      -7.279310     -4.272977      6.977759
  C      -7.562678     -2.886014      6.502182
  O      -7.862860     -2.022902      7.328095
  C      -7.471663     -2.573506      5.019860
  C      -7.211655     -1.121622      4.711160
  C      -8.190909     -0.294379      4.143707
  C      -7.818022      1.010390      3.817905
  N      -6.598309      1.521458      3.995957
  C      -5.636016      0.740565      4.566893
  C      -5.946589     -0.596481      4.943793
  C      -6.940063     -4.423058      8.329248
  H     -10.153891      0.453403      5.823816
  H     -10.356295     -0.360072      7.386292
  H     -11.335747      1.097367      7.002741
  H      -8.019906     -0.057156      7.373769
  H      -5.901389     -0.443505      8.067633
  H      -3.758093      0.415905      9.030222
  H      -5.657656      6.735409      8.688765
  H      -7.154511      5.780595      8.603953
  H      -7.824291      5.078821      6.393627
  H      -7.177356      3.951610      4.248482
  H      -3.615340      5.444026      7.329073
  H      -7.620536      3.476260      8.421249
  H      -2.181842     -1.576152      8.881349
  H      -3.757726     -2.325621      9.275492
  H      -2.270075     -3.317764      9.221654
  H      -1.065419     -2.771351      7.028604
  H       0.347975     -3.158808      5.319785
  H       0.713982     -3.592642      2.891492
  H      -2.974428     -3.049912      0.127133
  H      -4.764070     -3.192390      0.095065
  H      -6.189637     -1.300650      0.584396
  H      -6.429433      1.029628      1.462748
  H      -1.937207     -1.016747      1.334697
  H      -3.916550     -3.165327      4.644925
  H      -5.051049     -7.229133     12.951907
  H      -4.667380     -5.546612     12.482065
  H      -6.335109     -5.983117     12.916118
  H      -6.351029     -4.804955     10.725124
  H      -6.264363     -7.754919      8.450526
  H      -6.925646     -7.538786      6.044230
  H      -8.424267     -2.903374      4.570492
  H      -6.697066     -3.204675      4.562003
  H      -9.196994     -0.660777      3.933502
  H      -8.551796      1.685039      3.358579
  H      -5.187464     -1.248449      5.369152
  H      -6.947319     -3.522023      8.946628
  N      -4.018867      4.044806      2.064692
  N      -4.690881      4.658666      1.094734
  H      -5.704884      4.693584      1.242916
  H      -4.302531      5.570448      0.838633
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702566417186
  N      -2.968449      4.148479      4.896565
  Mo     -3.721392      2.868033      3.350094
  N      -4.392919      1.286368      4.704407
  C      -3.446594      0.466261      5.451882
  C      -2.265848      1.270060      5.968468
  N      -1.535653      1.889939      4.870858
  C      -0.802668      3.107151      5.192240
  C      -1.756240      4.197527      5.676705
  C      -0.768973      0.958426      4.049218
  C      -0.912401      1.358795      2.576418
  N      -2.294362      1.645698      2.304554
  H      -1.245827      5.175335      5.592029
  H      -1.978534      4.057308      6.751376
  H      -0.308943      3.440948      4.267275
  H      -0.006855      2.937933      5.947541
  H      -0.514349      0.560750      1.927575
  H      -0.312974      2.261393      2.369464
  H      -1.185678     -0.049824      4.181091
  H       0.295516      0.919835      4.356720
  H      -3.943744      0.027266      6.333399
  H      -3.088723     -0.391030      4.845453
  H      -2.645529      2.061029      6.628355
  H      -1.612958      0.613710      6.584509
  C     -10.337824      0.596393      6.900889
  C      -9.284023      1.514633      7.486534
  O      -9.516815      2.695804      7.758423
  N      -8.066626      0.904507      7.671911
  C      -6.896347      1.445446      8.217926
  C      -5.797913      0.582605      8.393165
  C      -4.605368      1.059275      8.926809
  C      -4.501379      2.395712      9.290864
  F      -3.302122      2.838498      9.752287
  C      -5.567142      3.286625      9.122546
  C      -5.435996      4.743031      9.451114
  O      -4.824691      5.135415     10.434211
  C      -6.068005      5.728897      8.456246
  C      -5.757040      5.319824      7.038947
  C      -6.775565      4.953950      6.141321
  C      -6.425959      4.332113      4.945926
  N      -5.155506      4.093529      4.619145
  C      -4.143759      4.530572      5.430458
  C      -4.425030      5.157301      6.664337
  C      -6.763861      2.792717      8.580882
  C      -2.880015     -2.558171      8.735217
  C      -3.140603     -2.796331      7.260838
  O      -4.273965     -2.885196      6.791663
  N      -1.992781     -2.908975      6.508442
  C      -1.846350     -3.142248      5.130003
  C      -0.534303     -3.247917      4.633643
  C      -0.305785     -3.467023      3.281271
  C      -1.389508     -3.554761      2.416037
  F      -1.120421     -3.787723      1.101992
  C      -2.708994     -3.442207      2.865399
  C      -3.931732     -3.491758      1.987132
  O      -4.975472     -3.954481      2.425725
  C      -3.889763     -2.798981      0.624518
  C      -4.033401     -1.317115      0.905542
  C      -5.312141     -0.726760      0.897587
  C      -5.452159      0.564384      1.394381
  N      -4.417739      1.261485      1.870507
  C      -3.147820      0.748454      1.786760
  C      -2.933920     -0.566418      1.308157
  C      -2.921513     -3.255707      4.241555
  C      -5.433606     -6.245946     12.463765
  C      -5.687383     -6.640680     11.020688
  O      -5.444117     -7.763093     10.582298
  N      -6.211146     -5.618827     10.257203
  C      -6.551119     -5.611308      8.892879
  C      -6.524067     -6.760112      8.078779
  C      -6.875677     -6.658375      6.735554
  C      -7.234144     -5.428918      6.198028
  F      -7.590209     -5.393537      4.889205
  C      -7.263435     -4.262866      6.975483
  C      -7.563153     -2.885788      6.480206
  O      -7.840427     -2.007418      7.297947
  C      -7.457059     -2.587005      4.995837
  C      -7.199962     -1.136510      4.680800
  C      -8.177553     -0.313419      4.105377
  C      -7.808569      0.994305      3.787928
  N      -6.593710      1.511859      3.979171
  C      -5.632501      0.734235      4.555503
  C      -5.938996     -0.606586      4.923586
  C      -6.929205     -4.390701      8.330804
  H     -10.128404      0.430690      5.833943
  H     -10.339837     -0.386174      7.393535
  H     -11.318236      1.071349      7.007339
  H      -8.003021     -0.082459      7.394209
  H      -5.881813     -0.462946      8.091417
  H      -3.742393      0.404788      9.051419
  H      -5.665466      6.720348      8.706492
  H      -7.157220      5.758047      8.620027
  H      -7.826137      5.068773      6.407011
  H      -7.178835      3.949662      4.257947
  H      -3.617343      5.434026      7.343046
  H      -7.613349      3.452524      8.435262
  H      -2.251408     -1.668094      8.887646
  H      -3.839166     -2.414292      9.242124
  H      -2.359595     -3.417518      9.183843
  H      -1.118838     -2.826445      7.021398
  H       0.314515     -3.165442      5.316449
  H       0.705126     -3.573308      2.887753
  H      -2.952338     -3.012375      0.099392
  H      -4.740011     -3.168388      0.039095
  H      -6.186446     -1.283561      0.563349
  H      -6.429404      1.040928      1.460627
  H      -1.935301     -1.002162      1.322624
  H      -3.942780     -3.180416      4.603070
  H      -5.066659     -7.120927     13.008935
  H      -4.682599     -5.443670     12.521010
  H      -6.353924     -5.879211     12.941956
  H      -6.352891     -4.733063     10.735752
  H      -6.228216     -7.714723      8.505227
  H      -6.876409     -7.538571      6.092155
  H      -8.402079     -2.926823      4.537255
  H      -6.672964     -3.218024      4.552744
  H      -9.180236     -0.683789      3.886787
  H      -8.543086      1.667548      3.328638
  H      -5.179621     -1.256409      5.352308
  H      -6.948958     -3.481106      8.934849
  N      -4.017935      4.055454      2.075494
  N      -4.688661      4.674089      1.107538
  H      -5.703003      4.705349      1.251939
  H      -4.301114      5.588372      0.859837
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702602777906
  N      -2.973667      4.154841      4.886647
  Mo     -3.731307      2.876520      3.340645
  N      -4.380337      1.284982      4.692907
  C      -3.422291      0.468587      5.429483
  C      -2.242729      1.277514      5.940144
  N      -1.526181      1.907036      4.839225
  C      -0.798777      3.127497      5.161455
  C      -1.756835      4.207743      5.659312
  C      -0.760688      0.983348      4.007700
  C      -0.917508      1.391100      2.538375
  N      -2.303241      1.670124      2.278040
  H      -1.254183      5.189909      5.578467
  H      -1.971352      4.058717      6.734483
  H      -0.314386      3.469735      4.234603
  H       0.003748      2.959728      5.910043
  H      -0.518904      0.599870      1.881578
  H      -0.325783      2.299001      2.332939
  H      -1.171734     -0.027591      4.138634
  H       0.306121      0.949152      4.307210
  H      -3.908160      0.022203      6.313475
  H      -3.063464     -0.384905      4.816873
  H      -2.620945      2.062983      6.607434
  H      -1.580096      0.622118      6.546990
  C     -10.325508      0.589834      6.910321
  C      -9.269572      1.498752      7.506250
  O      -9.494796      2.681869      7.775519
  N      -8.055950      0.882037      7.691968
  C      -6.883101      1.419008      8.235883
  C      -5.785570      0.554629      8.406472
  C      -4.589026      1.030839      8.931760
  C      -4.481034      2.367407      9.294942
  F      -3.277877      2.809179      9.746521
  C      -5.546617      3.259553      9.133267
  C      -5.412287      4.716596      9.459741
  O      -4.798725      5.107899     10.441738
  C      -6.055705      5.704856      8.473772
  C      -5.752962      5.305764      7.051786
  C      -6.776101      4.939532      6.159910
  C      -6.432135      4.322419      4.960407
  N      -5.162799      4.089517      4.625054
  C      -4.147133      4.529574      5.429825
  C      -4.422707      5.151879      6.667093
  C      -6.746926      2.766249      8.598352
  C      -2.869936     -2.576570      8.713261
  C      -3.130863     -2.798847      7.236180
  O      -4.264438     -2.881954      6.766017
  N      -1.982751     -2.899321      6.482293
  C      -1.834000     -3.114799      5.100646
  C      -0.520514     -3.201692      4.604203
  C      -0.287957     -3.408876      3.250471
  C      -1.369846     -3.505351      2.383931
  F      -1.097746     -3.728661      1.068716
  C      -2.690604     -3.412039      2.833457
  C      -3.910865     -3.472496      1.953301
  O      -4.944959     -3.965937      2.380556
  C      -3.873249     -2.776858      0.592078
  C      -4.030399     -1.298930      0.880845
  C      -5.314598     -0.720740      0.888531
  C      -5.461151      0.566527      1.393113
  N      -4.427674      1.270976      1.860863
  C      -3.154312      0.768770      1.763793
  C      -2.933806     -0.542094      1.279035
  C      -2.907218     -3.233618      4.210201
  C      -5.589640     -6.241171     12.547235
  C      -5.804476     -6.639667     11.099126
  O      -5.553178     -7.764386     10.670782
  N      -6.299747     -5.617513     10.317321
  C      -6.598722     -5.613446      8.943666
  C      -6.556242     -6.766303      8.135943
  C      -6.867558     -6.668419      6.782622
  C      -7.201854     -5.439168      6.229239
  F      -7.519245     -5.407788      4.910368
  C      -7.245623     -4.269220      7.000104
  C      -7.522942     -2.893065      6.489291
  O      -7.833729     -2.011739      7.292344
  C      -7.408286     -2.611154      5.002944
  C      -7.165237     -1.161425      4.677590
  C      -8.150953     -0.348887      4.101117
  C      -7.795690      0.962874      3.785665
  N      -6.585770      1.492464      3.975972
  C      -5.616293      0.723863      4.550329
  C      -5.909425     -0.620048      4.918247
  C      -6.951421     -4.392885      8.365239
  H     -10.114264      0.434040      5.841997
  H     -10.331194     -0.397361      7.393275
  H     -11.304710      1.067062      7.019321
  H      -7.997958     -0.106261      7.415788
  H      -5.870789     -0.490881      8.105231
  H      -3.725066      0.376259      9.048317
  H      -5.655901      6.696676      8.726662
  H      -7.143829      5.728327      8.645025
  H      -7.825222      5.048201      6.433670
  H      -7.188170      3.938726      4.276502
  H      -3.611629      5.429959      7.341166
  H      -7.596624      3.426963      8.455584
  H      -2.234021     -1.693677      8.875671
  H      -3.828143     -2.430365      9.221404
  H      -2.357198     -3.445266      9.152690
  H      -1.109279     -2.818706      6.996484
  H       0.326629     -3.115055      5.288539
  H       0.724496     -3.501148      2.857424
  H      -2.931405     -2.976758      0.069384
  H      -4.717379     -3.153904      0.001997
  H      -6.186974     -1.284314      0.560587
  H      -6.441802      1.033907      1.472154
  H      -1.931618     -0.970013      1.282945
  H      -3.929731     -3.172164      4.570529
  H      -5.243120     -7.116265     13.105169
  H      -4.836375     -5.442662     12.623648
  H      -6.521090     -5.867725     12.997627
  H      -6.449878     -4.728807     10.788225
  H      -6.279883     -7.721003      8.575263
  H      -6.855419     -7.551534      6.143427
  H      -8.344407     -2.967933      4.538746
  H      -6.612366     -3.237911      4.574481
  H      -9.150545     -0.728673      3.884958
  H      -8.538932      1.630327      3.332534
  H      -5.143263     -1.263038      5.344833
  H      -6.982948     -3.480331      8.964156
  N      -4.046024      4.067837      2.074006
  N      -4.728862      4.688252      1.115978
  H      -5.741464      4.714554      1.270521
  H      -4.347045      5.604807      0.869193
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702708409078
  N      -2.973504      4.152026      4.882092
  Mo     -3.731039      2.872512      3.335724
  N      -4.378899      1.281732      4.690678
  C      -3.420330      0.463306      5.423690
  C      -2.239295      1.270336      5.934218
  N      -1.524704      1.903740      4.834345
  C      -0.798907      3.124556      5.159398
  C      -1.758329      4.203421      5.657549
  C      -0.757247      0.983424      4.000859
  C      -0.913784      1.395230      2.532663
  N      -2.300225      1.670675      2.272438
  H      -1.255635      5.185865      5.580093
  H      -1.975185      4.052025      6.731938
  H      -0.313837      3.468601      4.233564
  H       0.002967      2.956272      5.908566
  H      -0.512554      0.606991      1.873833
  H      -0.324568      2.305376      2.330151
  H      -1.167012     -0.028542      4.128151
  H       0.309364      0.949884      4.301101
  H      -3.904552      0.015784      6.308219
  H      -3.063105     -0.389094      4.809036
  H      -2.615673      2.053599      6.605267
  H      -1.575347      0.612689      6.537072
  C     -10.330314      0.579738      6.946230
  C      -9.271799      1.496542      7.525258
  O      -9.501574      2.678506      7.795972
  N      -8.053426      0.885973      7.701759
  C      -6.878187      1.428707      8.234917
  C      -5.775595      0.569021      8.397540
  C      -4.577458      1.050272      8.914513
  C      -4.472701      2.387273      9.277000
  F      -3.268879      2.833722      9.722255
  C      -5.543263      3.274765      9.122684
  C      -5.413447      4.731737      9.450211
  O      -4.788292      5.125361     10.424001
  C      -6.056827      5.717152      8.461739
  C      -5.753596      5.312071      7.041387
  C      -6.776355      4.944306      6.149564
  C      -6.431803      4.323172      4.952233
  N      -5.162469      4.087892      4.618779
  C      -4.147099      4.528886      5.423287
  C      -4.423291      5.154675      6.658727
  C      -6.744918      2.776567      8.595868
  C      -2.889037     -2.576148      8.716996
  C      -3.141094     -2.804231      7.239368
  O      -4.271529     -2.899355      6.764054
  N      -1.988977     -2.892852      6.490383
  C      -1.832355     -3.109770      5.110064
  C      -0.515986     -3.184890      4.619598
  C      -0.275536     -3.390102      3.267027
  C      -1.352681     -3.495659      2.395670
  F      -1.072124     -3.715762      1.081665
  C      -2.676365     -3.413787      2.839085
  C      -3.892545     -3.485188      1.953140
  O      -4.923231     -3.989594      2.375676
  C      -3.856699     -2.785451      0.593777
  C      -4.017680     -1.307373      0.881774
  C      -5.304057     -0.733893      0.891276
  C      -5.454873      0.553939      1.393100
  N      -4.423578      1.263613      1.857994
  C      -3.148660      0.765943      1.759517
  C      -2.923492     -0.544671      1.275584
  C      -2.900552     -3.238612      4.214916
  C      -5.587534     -6.268364     12.534465
  C      -5.804721     -6.659404     11.084677
  O      -5.550365     -7.780702     10.649444
  N      -6.305350     -5.634559     10.309727
  C      -6.606258     -5.623678      8.936480
  C      -6.567014     -6.773032      8.123635
  C      -6.881383     -6.668855      6.771494
  C      -7.215897     -5.436857      6.224383
  F      -7.536411     -5.399804      4.906384
  C      -7.256772     -4.270209      7.000476
  C      -7.536165     -2.891597      6.497265
  O      -7.830651     -2.011174      7.307296
  C      -7.423950     -2.601698      5.012483
  C      -7.175766     -1.151745      4.690904
  C      -8.161649     -0.333431      4.122696
  C      -7.801385      0.976286      3.804184
  N      -6.587048      1.499069      3.985193
  C      -5.617676      0.725592      4.553163
  C      -5.915678     -0.616713      4.923578
  C      -6.958694     -4.400159      8.364180
  H     -10.139276      0.432325      5.873011
  H     -10.316787     -0.410281      7.423188
  H     -11.311802      1.046605      7.077258
  H      -7.993986     -0.102803      7.427782
  H      -5.858441     -0.477256      8.098004
  H      -3.710413      0.399134      9.027099
  H      -5.656704      6.709692      8.711286
  H      -7.144979      5.741466      8.632461
  H      -7.825631      5.055275      6.421787
  H      -7.187507      3.938569      4.268426
  H      -3.612536      5.433856      7.332764
  H      -7.598698      3.433228      8.460243
  H      -2.254353     -1.692541      8.880200
  H      -3.850276     -2.429110      9.219037
  H      -2.378381     -3.443205      9.162072
  H      -1.118441     -2.802253      7.007881
  H       0.327303     -3.090071      5.307645
  H       0.739469     -3.473135      2.878500
  H      -2.914324     -2.983448      0.071223
  H      -4.699919     -3.163959      0.003487
  H      -6.174814     -1.301465      0.565886
  H      -6.437112      1.017605      1.472252
  H      -1.919206     -0.967361      1.276594
  H      -3.925392     -3.187200      4.570181
  H      -5.236734     -7.145419     13.086642
  H      -4.836706     -5.467835     12.613473
  H      -6.519063     -5.900509     12.989286
  H      -6.456332     -4.748691     10.785620
  H      -6.290690     -7.729958      8.558068
  H      -6.871605     -7.549150      6.128367
  H      -8.363088     -2.952231      4.549604
  H      -6.632371     -3.230322      4.579089
  H      -9.164521     -0.708184      3.913028
  H      -8.543286      1.647291      3.353899
  H      -5.150141     -1.263924      5.344775
  H      -6.988238     -3.490320      8.967390
  N      -4.047862      4.063704      2.069695
  N      -4.733430      4.685787      1.114699
  H      -5.745211      4.715363      1.274317
  H      -4.349953      5.601015      0.865424
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702783487191
  N      -2.979613      4.155153      4.872213
  Mo     -3.743648      2.872945      3.329207
  N      -4.374415      1.279852      4.691034
  C      -3.407028      0.461783      5.411853
  C      -2.222715      1.269477      5.914159
  N      -1.521385      1.912486      4.811225
  C      -0.800116      3.135958      5.137161
  C      -1.762342      4.207623      5.644272
  C      -0.753628      1.001162      3.968160
  C      -0.920548      1.421926      2.503822
  N      -2.310846      1.686444      2.253008
  H      -1.264046      5.192708      5.571344
  H      -1.975414      4.049045      6.718373
  H      -0.321857      3.486107      4.210127
  H       0.006489      2.968785      5.881297
  H      -0.516090      0.641857      1.837331
  H      -0.340416      2.338525      2.304615
  H      -1.157982     -0.013569      4.090582
  H       0.314677      0.971134      4.262699
  H      -3.880271      0.009687      6.300157
  H      -3.053399     -0.387459      4.791418
  H      -2.593325      2.047297      6.594636
  H      -1.550083      0.609915      6.504756
  C     -10.304519      0.591708      6.922379
  C      -9.250411      1.510121      7.506888
  O      -9.487079      2.689493      7.783736
  N      -8.029649      0.903333      7.683354
  C      -6.855380      1.446173      8.219466
  C      -5.751426      0.587118      8.376642
  C      -4.553516      1.066949      8.894949
  C      -4.449895      2.402289      9.263724
  F      -3.245999      2.847696      9.709909
  C      -5.521694      3.289162      9.114849
  C      -5.391342      4.745418      9.444193
  O      -4.766367      5.138816     10.418208
  C      -6.045761      5.729477      8.461821
  C      -5.749701      5.322680      7.040305
  C      -6.776761      4.951159      6.154845
  C      -6.437629      4.325093      4.958505
  N      -5.169942      4.087594      4.620688
  C      -4.150934      4.532566      5.417939
  C      -4.421399      5.163893      6.651900
  C      -6.723314      2.792306      8.587371
  C      -2.938007     -2.612931      8.715272
  C      -3.170123     -2.833814      7.233617
  O      -4.293193     -2.949287      6.745728
  N      -2.009060     -2.896591      6.496024
  C      -1.835082     -3.102954      5.116505
  C      -0.513166     -3.146390      4.637399
  C      -0.256241     -3.336747      3.285635
  C      -1.323176     -3.458283      2.403881
  F      -1.025845     -3.662626      1.090872
  C      -2.652276     -3.407113      2.835881
  C      -3.859777     -3.501343      1.938737
  O      -4.882689     -4.027770      2.352259
  C      -3.830927     -2.787879      0.586306
  C      -4.007236     -1.312704      0.881389
  C      -5.300485     -0.754920      0.906462
  C      -5.461484      0.531892      1.407977
  N      -4.433643      1.255951      1.859010
  C      -3.154477      0.772630      1.747800
  C      -2.918641     -0.535616      1.261998
  C      -2.892103     -3.248284      4.210939
  C      -5.637095     -6.317846     12.556429
  C      -5.838853     -6.697710     11.101551
  O      -5.576285     -7.814464     10.660043
  N      -6.337449     -5.668873     10.330209
  C      -6.624745     -5.648418      8.954054
  C      -6.583124     -6.793496      8.135147
  C      -6.886489     -6.680752      6.781204
  C      -7.213514     -5.444789      6.238409
  F      -7.524116     -5.401168      4.918213
  C      -7.256734     -4.281946      7.020510
  C      -7.533269     -2.899669      6.524870
  O      -7.813160     -2.020875      7.341399
  C      -7.422271     -2.601216      5.042014
  C      -7.175212     -1.150422      4.722222
  C      -8.166125     -0.330473      4.164748
  C      -7.805039      0.976512      3.835682
  N      -6.587320      1.496472      4.001723
  C      -5.614288      0.723657      4.564127
  C      -5.911506     -0.617583      4.940138
  C      -6.967999     -4.420525      8.385531
  H     -10.127955      0.473858      5.843250
  H     -10.271379     -0.409710      7.373914
  H     -11.289893      1.042036      7.078104
  H      -7.967264     -0.083925      7.405095
  H      -5.832901     -0.457932      8.072527
  H      -3.685835      0.416215      9.004512
  H      -5.647633      6.723488      8.708664
  H      -7.133074      5.749459      8.638420
  H      -7.824767      5.062268      6.431965
  H      -7.196371      3.937585      4.279719
  H      -3.607421      5.445640      7.321019
  H      -7.577526      3.448516      8.455273
  H      -2.301477     -1.733258      8.892466
  H      -3.905548     -2.465500      9.204723
  H      -2.437497     -3.484942      9.162003
  H      -1.145464     -2.792502      7.022231
  H       0.321739     -3.037387      5.333531
  H       0.763805     -3.394996      2.905733
  H      -2.886029     -2.973361      0.063445
  H      -4.669248     -3.171539     -0.007308
  H      -6.167881     -1.333459      0.591398
  H      -6.448473      0.983654      1.497229
  H      -1.908732     -0.944155      1.248803
  H      -3.921196     -3.223179      4.556611
  H      -5.288244     -7.198092     13.104897
  H      -4.890135     -5.515216     12.649162
  H      -6.574307     -5.957156     13.005238
  H      -6.494393     -4.786849     10.811071
  H      -6.313634     -7.753766      8.566391
  H      -6.874381     -7.557503      6.133170
  H      -8.361228     -2.951265      4.578459
  H      -6.631095     -3.228295      4.606591
  H      -9.171975     -0.703700      3.966866
  H      -8.548388      1.647308      3.387111
  H      -5.142945     -1.266260      5.353430
  H      -7.000041     -3.514024      8.993862
  N      -4.077061      4.064366      2.068206
  N      -4.776075      4.688855      1.124416
  H      -5.785412      4.719323      1.299327
  H      -4.395276      5.604026      0.870430
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.702926542584
  N      -2.987737      4.153379      4.857068
  Mo     -3.754338      2.871692      3.312715
  N      -4.365730      1.271758      4.676108
  C      -3.389951      0.452541      5.382343
  C      -2.203987      1.260674      5.880452
  N      -1.515991      1.918700      4.777620
  C      -0.801812      3.145073      5.109514
  C      -1.769326      4.206633      5.627446
  C      -0.745774      1.020648      3.922447
  C      -0.920666      1.457246      2.463780
  N      -2.314822      1.709401      2.220413
  H      -1.277125      5.195415      5.563091
  H      -1.979740      4.036982      6.700494
  H      -0.329817      3.504894      4.183010
  H       0.008898      2.978062      5.849182
  H      -0.509925      0.689778      1.786585
  H      -0.351095      2.382305      2.273985
  H      -1.144513      0.002708      4.034615
  H       0.323726      0.993403      4.213215
  H      -3.853074     -0.008025      6.271675
  H      -3.038497     -0.391463      4.753543
  H      -2.570086      2.029681      6.573364
  H      -1.522180      0.597679      6.456416
  C     -10.300976      0.571057      6.992320
  C      -9.240263      1.492276      7.560270
  O      -9.477828      2.669926      7.843434
  N      -8.013958      0.891031      7.716007
  C      -6.833853      1.439870      8.232216
  C      -5.723214      0.586580      8.373337
  C      -4.521184      1.072433      8.877317
  C      -4.419646      2.408489      9.244389
  F      -3.212726      2.859808      9.676211
  C      -5.498040      3.289761      9.108956
  C      -5.371341      4.746593      9.436434
  O      -4.736127      5.144321     10.402217
  C      -6.040954      5.725035      8.458926
  C      -5.751314      5.316240      7.036307
  C      -6.781559      4.938761      6.157063
  C      -6.446017      4.310783      4.960572
  N      -5.179281      4.076776      4.616838
  C      -4.158087      4.527347      5.407590
  C      -4.424662      5.160614      6.641508
  C      -6.703873      2.786413      8.598289
  C      -2.929663     -2.631936      8.697206
  C      -3.146559     -2.840217      7.211619
  O      -4.263264     -2.974479      6.714051
  N      -1.979760     -2.876037      6.481498
  C      -1.794752     -3.070272      5.101970
  C      -0.470437     -3.074465      4.627896
  C      -0.203303     -3.248029      3.275924
  C      -1.263309     -3.393827      2.389462
  F      -0.955896     -3.580555      1.076158
  C      -2.594653     -3.382941      2.816481
  C      -3.796271     -3.507314      1.913628
  O      -4.803063     -4.069133      2.319797
  C      -3.782696     -2.786025      0.564956
  C      -3.978656     -1.313090      0.860153
  C      -5.280288     -0.776093      0.902012
  C      -5.456029      0.508558      1.403811
  N      -4.435063      1.249648      1.843519
  C      -3.150363      0.785693      1.718691
  C      -2.898685     -0.517021      1.225762
  C      -2.844021     -3.238696      4.191267
  C      -5.767125     -6.348040     12.602922
  C      -5.945889     -6.721319     11.143326
  O      -5.682422     -7.838025     10.702311
  N      -6.428849     -5.687942     10.367943
  C      -6.693460     -5.662137      8.987336
  C      -6.655026     -6.807381      8.168506
  C      -6.936857     -6.689874      6.810475
  C      -7.240584     -5.449641      6.263741
  F      -7.530594     -5.403066      4.938921
  C      -7.279692     -4.286417      7.045516
  C      -7.534705     -2.900341      6.548269
  O      -7.800599     -2.016713      7.364550
  C      -7.418074     -2.604128      5.065304
  C      -7.169821     -1.154591      4.740170
  C      -8.164646     -0.333696      4.190842
  C      -7.803991      0.971413      3.853955
  N      -6.583794      1.489385      4.006739
  C      -5.606812      0.716325      4.561666
  C      -5.902702     -0.623893      4.943553
  C      -7.011495     -4.429660      8.414340
  H     -10.166262      0.490332      5.903824
  H     -10.233597     -0.443150      7.409638
  H     -11.286929      0.999182      7.199678
  H      -7.952112     -0.095921      7.437520
  H      -5.803195     -0.459597      8.071949
  H      -3.649065      0.426083      8.978301
  H      -5.648336      6.722282      8.701408
  H      -7.127189      5.737094      8.642437
  H      -7.828542      5.046559      6.439326
  H      -7.206745      3.918000      4.286978
  H      -3.608200      5.446739      7.305749
  H      -7.563925      3.437550      8.478645
  H      -2.283739     -1.762713      8.890182
  H      -3.901413     -2.477286      9.176077
  H      -2.446527     -3.514871      9.142057
  H      -1.121248     -2.758046      7.013125
  H       0.358449     -2.945295      5.327763
  H       0.819357     -3.274543      2.899670
  H      -2.836065     -2.957071      0.039623
  H      -4.616563     -3.181021     -0.027415
  H      -6.142210     -1.369374      0.599413
  H      -6.449152      0.944161      1.504384
  H      -1.882132     -0.907412      1.197424
  H      -3.875409     -3.245123      4.531817
  H      -5.432143     -7.232144     13.153827
  H      -5.017709     -5.549642     12.711543
  H      -6.710010     -5.984121     13.037255
  H      -6.587285     -4.806126     10.848618
  H      -6.404436     -7.771278      8.602974
  H      -6.926029     -7.566184      6.161895
  H      -8.354833     -2.956377      4.598731
  H      -6.625544     -3.233253      4.635337
  H      -9.173179     -0.705410      4.004410
  H      -8.549348      1.642055      3.408352
  H      -5.131160     -1.273577      5.350739
  H      -7.040713     -3.523093      9.022742
  N      -4.107135      4.067560      2.061511
  N      -4.821209      4.697820      1.133051
  H      -5.827669      4.727726      1.324839
  H      -4.444064      5.614325      0.878066
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.703102182281
  N      -2.993680      4.152258      4.841289
  Mo     -3.768243      2.870816      3.299586
  N      -4.356822      1.265987      4.666165
  C      -3.370224      0.449569      5.360589
  C      -2.182087      1.260817      5.848520
  N      -1.509919      1.927679      4.741035
  C      -0.799994      3.156896      5.072272
  C      -1.770232      4.209193      5.603327
  C      -0.743189      1.037902      3.874276
  C      -0.928099      1.488367      2.421317
  N      -2.325807      1.731667      2.187347
  H      -1.285222      5.201784      5.543087
  H      -1.972366      4.030547      6.676699
  H      -0.338224      3.523779      4.143426
  H       0.017924      2.991491      5.804395
  H      -0.514346      0.732114      1.733508
  H      -0.367142      2.420025      2.239242
  H      -1.140638      0.018870      3.980608
  H       0.328095      1.009815      4.158590
  H      -3.820919     -0.016312      6.253713
  H      -3.021303     -0.392282      4.726343
  H      -2.541869      2.024741      6.550255
  H      -1.490007      0.597442      6.411952
  C     -10.280374      0.561799      7.021708
  C      -9.216792      1.473293      7.599163
  O      -9.450516      2.649858      7.889543
  N      -7.990123      0.870790      7.742500
  C      -6.806237      1.420237      8.248367
  C      -5.691306      0.570615      8.373908
  C      -4.483894      1.060819      8.861346
  C      -4.382319      2.396920      9.228763
  F      -3.171074      2.852816      9.642868
  C      -5.466166      3.274128      9.110622
  C      -5.342127      4.730947      9.441380
  O      -4.684470      5.128137     10.392100
  C      -6.019740      5.711598      8.470626
  C      -5.741770      5.306437      7.044236
  C      -6.778566      4.926176      6.173937
  C      -6.451664      4.296534      4.975865
  N      -5.187263      4.065398      4.621773
  C      -4.160753      4.521616      5.401913
  C      -4.418248      5.156028      6.637082
  C      -6.676730      2.766395      8.615841
  C      -2.979326     -2.678579      8.682156
  C      -3.172914     -2.868011      7.190792
  O      -4.281051     -3.013131      6.676747
  N      -1.996791     -2.867555      6.474299
  C      -1.791251     -3.033181      5.093410
  C      -0.462881     -2.983149      4.633583
  C      -0.175318     -3.128298      3.282290
  C      -1.219668     -3.302218      2.382341
  F      -0.892181     -3.461380      1.070141
  C      -2.554413     -3.346554      2.794960
  C      -3.742432     -3.505258      1.878931
  O      -4.731546     -4.106915      2.270417
  C      -3.739764     -2.776554      0.534499
  C      -3.960642     -1.309272      0.836094
  C      -5.270529     -0.795118      0.900298
  C      -5.459848      0.485924      1.406222
  N      -4.444782      1.243563      1.832491
  C      -3.155129      0.799138      1.691013
  C      -2.889429     -0.496272      1.188166
  C      -2.823802     -3.227115      4.168537
  C      -5.893639     -6.345498     12.660224
  C      -6.044695     -6.721098     11.198212
  O      -5.774200     -7.838881     10.763909
  N      -6.508026     -5.687427     10.411285
  C      -6.743246     -5.664317      9.025477
  C      -6.700608     -6.813917      8.212870
  C      -6.954375     -6.699821      6.849272
  C      -7.235806     -5.459419      6.290867
  F      -7.498321     -5.417742      4.960166
  C      -7.278774     -4.292083      7.066056
  C      -7.512656     -2.906237      6.557853
  O      -7.780004     -2.014912      7.365900
  C      -7.389821     -2.622562      5.073252
  C      -7.149638     -1.174192      4.740482
  C      -8.150804     -0.357002      4.197771
  C      -7.798487      0.950995      3.864598
  N      -6.580048      1.474676      4.012773
  C      -5.596173      0.704677      4.559903
  C      -5.883635     -0.638747      4.937661
  C      -7.037009     -4.431587      8.440433
  H     -10.176564      0.536873      5.926674
  H     -10.187115     -0.470208      7.386082
  H     -11.265999      0.965627      7.276021
  H      -7.930797     -0.115984      7.462122
  H      -5.770570     -0.475387      8.072293
  H      -3.607202      0.418258      8.947107
  H      -5.625829      6.708541      8.712156
  H      -7.104362      5.722743      8.662664
  H      -7.823296      5.030134      6.465744
  H      -7.217220      3.898369      4.310710
  H      -3.596578      5.445966      7.293221
  H      -7.541458      3.413941      8.508401
  H      -2.321013     -1.825007      8.899829
  H      -3.957186     -2.513328      9.145121
  H      -2.522435     -3.577374      9.123393
  H      -1.147542     -2.736813      7.017839
  H       0.353266     -2.831862      5.343862
  H       0.851528     -3.111648      2.917197
  H      -2.788152     -2.925968      0.011219
  H      -4.563752     -3.185334     -0.062873
  H      -6.127080     -1.402759      0.611102
  H      -6.458291      0.905205      1.521360
  H      -1.866972     -0.869110      1.141740
  H      -3.857902     -3.275453      4.497027
  H      -5.572096     -7.229533     13.219009
  H      -5.144195     -5.549056     12.782467
  H      -6.843753     -5.978013     13.075279
  H      -6.671536     -4.803425     10.886513
  H      -6.468282     -7.778229      8.656547
  H      -6.938847     -7.578958      6.204729
  H      -8.318655     -2.988425      4.601322
  H      -6.587832     -3.248686      4.656194
  H      -9.159275     -0.731975      4.018287
  H      -8.550741      1.620364      3.429317
  H      -5.107224     -1.287400      5.336350
  H      -7.068990     -3.521691      9.043688
  N      -4.144756      4.071202      2.059564
  N      -4.875979      4.707401      1.149235
  H      -5.878715      4.734794      1.359268
  H      -4.504049      5.625683      0.893775
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.703291054518
  N      -2.998990      4.155697      4.828813
  Mo     -3.778562      2.872603      3.289611
  N      -4.350840      1.265538      4.660473
  C      -3.357225      0.451527      5.347390
  C      -2.167376      1.264760      5.827512
  N      -1.506957      1.937583      4.716689
  C      -0.800323      3.169141      5.046631
  C      -1.772036      4.216042      5.584838
  C      -0.742176      1.054981      3.841434
  C      -0.932165      1.516956      2.392824
  N      -2.332339      1.752594      2.163462
  H      -1.291644      5.210930      5.525610
  H      -1.968400      4.033068      6.658637
  H      -0.345077      3.539738      4.116114
  H       0.022223      3.005607      5.773972
  H      -0.514335      0.770007      1.697439
  H      -0.378173      2.453988      2.217960
  H      -1.139217      0.034970      3.941163
  H       0.330039      1.025087      4.122391
  H      -3.800153     -0.016726      6.243410
  H      -3.010266     -0.388752      4.710190
  H      -2.522477      2.025275      6.535256
  H      -1.468260      0.601158      6.382025
  C     -10.267633      0.567154      7.030360
  C      -9.202040      1.473268      7.611924
  O      -9.435183      2.647921      7.910533
  N      -7.976630      0.868422      7.752990
  C      -6.790727      1.415259      8.257127
  C      -5.677318      0.563233      8.378569
  C      -4.466740      1.051052      8.860764
  C      -4.360979      2.387117      9.227346
  F      -3.146869      2.840924      9.634904
  C      -5.443594      3.266604      9.113769
  C      -5.314861      4.724085      9.441152
  O      -4.657473      5.121702     10.391713
  C      -6.005113      5.704168      8.478136
  C      -5.735765      5.303183      7.048915
  C      -6.777190      4.919518      6.185503
  C      -6.456241      4.289565      4.986048
  N      -5.193653      4.060260      4.624601
  C      -4.163496      4.521113      5.396937
  C      -4.414638      5.157133      6.632565
  C      -6.657337      2.761027      8.624532
  C      -3.038194     -2.736520      8.656654
  C      -3.204525     -2.908300      7.159923
  O      -4.302437     -3.058606      6.625768
  N      -2.017665     -2.885007      6.461904
  C      -1.791509     -3.030743      5.082012
  C      -0.459866     -2.942786      4.637938
  C      -0.154884     -3.059764      3.287681
  C      -1.185039     -3.245370      2.373828
  F      -0.840144     -3.372469      1.062479
  C      -2.522126     -3.332202      2.771202
  C      -3.698038     -3.508804      1.842540
  O      -4.672447     -4.144832      2.216610
  C      -3.702469     -2.767521      0.505271
  C      -3.939688     -1.304793      0.815604
  C      -5.256023     -0.809774      0.897957
  C      -5.457684      0.467599      1.407933
  N      -4.448970      1.239403      1.824252
  C      -3.155093      0.812088      1.670218
  C      -2.876525     -0.477215      1.158263
  C      -2.808590     -3.238614      4.143176
  C      -5.968534     -6.343198     12.704883
  C      -6.097882     -6.719070     11.240859
  O      -5.815500     -7.835152     10.809660
  N      -6.555950     -5.687427     10.448203
  C      -6.771621     -5.665318      9.059216
  C      -6.719863     -6.816263      8.248899
  C      -6.954244     -6.703423      6.881841
  C      -7.225870     -5.463275      6.317827
  F      -7.467775     -5.423260      4.983090
  C      -7.278171     -4.294999      7.090596
  C      -7.501605     -2.909612      6.577190
  O      -7.773597     -2.015424      7.380670
  C      -7.368868     -2.631344      5.092276
  C      -7.135309     -1.183249      4.754379
  C      -8.141362     -0.370948      4.213424
  C      -7.794605      0.936913      3.873980
  N      -6.577180      1.464939      4.015165
  C      -5.588540      0.699819      4.560899
  C      -5.869967     -0.643319      4.943622
  C      -7.055146     -4.433093      8.468399
  H     -10.198441      0.594309      5.932490
  H     -10.147349     -0.478508      7.343828
  H     -11.251471      0.943169      7.331155
  H      -7.919102     -0.118286      7.471756
  H      -5.760869     -0.482410      8.076945
  H      -3.590685      0.406947      8.941976
  H      -5.614220      6.702430      8.718876
  H      -7.088369      5.709537      8.678055
  H      -7.820283      5.020163      6.484217
  H      -7.224975      3.887752      4.326723
  H      -3.589301      5.450044      7.282751
  H      -7.521282      3.410241      8.520450
  H      -2.362521     -1.903797      8.899629
  H      -4.021787     -2.551226      9.099646
  H      -2.616735     -3.652771      9.097502
  H      -1.178445     -2.746687      7.019002
  H       0.344582     -2.779749      5.358771
  H       0.874851     -3.010231      2.933872
  H      -2.749054     -2.903168     -0.018813
  H      -4.521691     -3.181625     -0.095336
  H      -6.107536     -1.428791      0.618002
  H      -6.460630      0.873030      1.533232
  H      -1.849251     -0.834293      1.097132
  H      -3.844719     -3.314449      4.459663
  H      -5.649987     -7.225722     13.267693
  H      -5.224822     -5.543031     12.837411
  H      -6.925979     -5.980848     13.107293
  H      -6.729039     -4.804023     10.921264
  H      -6.494992     -7.780330      8.696954
  H      -6.930595     -7.583176      6.238402
  H      -8.290436     -3.006792      4.613800
  H      -6.558174     -3.253911      4.686014
  H      -9.149900     -0.749094      4.041295
  H      -8.550771      1.602125      3.439118
  H      -5.089880     -1.289303      5.339492
  H      -7.093308     -3.522111      9.069659
  N      -4.174461      4.075856      2.058461
  N      -4.920259      4.717159      1.164091
  H      -5.919390      4.743436      1.390585
  H      -4.552566      5.636731      0.907412
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.703488337344
  N      -3.002740      4.164347      4.816505
  Mo     -3.785017      2.876390      3.282363
  N      -4.345710      1.271468      4.659305
  C      -3.347802      0.462097      5.346187
  C      -2.157668      1.279201      5.818411
  N      -1.504843      1.951033      4.702547
  C      -0.799750      3.185008      5.026018
  C      -1.771477      4.231300      5.564966
  C      -0.742922      1.070453      3.823539
  C      -0.933751      1.538194      2.376838
  N      -2.335276      1.769477      2.147690
  H      -1.294488      5.227378      5.499268
  H      -1.961363      4.051688      6.640513
  H      -0.348888      3.553772      4.092770
  H       0.026149      3.025459      5.750448
  H      -0.512296      0.796428      1.678209
  H      -0.383726      2.478219      2.206124
  H      -1.142469      0.050974      3.920047
  H       0.329728      1.036303      4.103087
  H      -3.787521     -0.002984      6.245355
  H      -3.001911     -0.380246      4.711152
  H      -2.511103      2.040835      6.525696
  H      -1.454697      0.618335      6.371502
  C     -10.247107      0.565097      7.024580
  C      -9.186220      1.471347      7.614308
  O      -9.425631      2.643531      7.918163
  N      -7.959123      0.870643      7.754276
  C      -6.773607      1.418611      8.259323
  C      -5.660658      0.565874      8.378486
  C      -4.448938      1.051758      8.859293
  C      -4.341625      2.387395      9.226578
  F      -3.126279      2.840374      9.631116
  C      -5.423609      3.268058      9.115526
  C      -5.292213      4.725959      9.440665
  O      -4.637754      5.124145     10.392806
  C      -5.990829      5.705219      8.482727
  C      -5.728895      5.305620      7.052151
  C      -6.774296      4.917454      6.195414
  C      -6.458671      4.286664      4.995066
  N      -5.197771      4.059047      4.627015
  C      -4.164267      4.525231      5.391938
  C      -4.409795      5.163116      6.627778
  C      -6.639112      2.763978      8.628228
  C      -3.135948     -2.818192      8.625662
  C      -3.266765     -2.962913      7.122460
  O      -4.351039     -3.119024      6.562386
  N      -2.065604     -2.920066      6.450449
  C      -1.813140     -3.040712      5.072685
  C      -0.477216     -2.918495      4.650774
  C      -0.150876     -3.006876      3.303296
  C      -1.163447     -3.198206      2.371129
  F      -0.797351     -3.289724      1.062504
  C      -2.503753     -3.323157      2.746815
  C      -3.664050     -3.511605      1.801654
  O      -4.632131     -4.167407      2.158818
  C      -3.669292     -2.755982      0.472930
  C      -3.919677     -1.298586      0.796359
  C      -5.241111     -0.819728      0.893893
  C      -5.453179      0.453422      1.410073
  N      -4.450096      1.236146      1.819472
  C      -3.152378      0.822608      1.656725
  C      -2.863463     -0.460979      1.135998
  C      -2.811251     -3.256361      4.115720
  C      -6.003489     -6.340502     12.742103
  C      -6.121595     -6.717995     11.277477
  O      -5.836574     -7.834675     10.849514
  N      -6.574978     -5.687472     10.480702
  C      -6.781563     -5.666937      9.090268
  C      -6.726127     -6.819071      8.281670
  C      -6.950091     -6.707209      6.912864
  C      -7.214218     -5.466978      6.345306
  F      -7.444216     -5.427515      5.008457
  C      -7.269973     -4.297963      7.116226
  C      -7.481803     -2.912399      6.599149
  O      -7.758400     -2.016575      7.399277
  C      -7.341877     -2.638844      5.113649
  C      -7.117644     -1.190521      4.770137
  C      -8.129045     -0.385206      4.228556
  C      -7.788405      0.921416      3.877813
  N      -6.573093      1.455785      4.012923
  C      -5.580110      0.698407      4.562098
  C      -5.853652     -0.644009      4.951374
  C      -7.058760     -4.435104      8.496033
  H     -10.213711      0.647914      5.927829
  H     -10.094386     -0.491222      7.283054
  H     -11.230121      0.903192      7.370736
  H      -7.897230     -0.114732      7.469446
  H      -5.747967     -0.478473      8.074617
  H      -3.573139      0.406719      8.936970
  H      -5.600746      6.704222      8.721756
  H      -7.072858      5.707723      8.689498
  H      -7.815954      5.015795      6.499913
  H      -7.230138      3.882097      4.340681
  H      -3.581234      5.459402      7.272302
  H      -7.502500      3.414082      8.526648
  H      -2.442496     -2.011616      8.903547
  H      -4.125950     -2.610609      9.044211
  H      -2.757889     -3.755389      9.062170
  H      -1.239571     -2.778922      7.026181
  H       0.313133     -2.749862      5.385644
  H       0.882375     -2.928259      2.965315
  H      -2.713647     -2.880101     -0.050062
  H      -4.483519     -3.171098     -0.133803
  H      -6.088306     -1.446746      0.618648
  H      -6.459842      0.847630      1.543215
  H      -1.832737     -0.805989      1.064406
  H      -3.849859     -3.352228      4.417549
  H      -5.689016     -7.222324     13.308382
  H      -5.260806     -5.540114     12.879205
  H      -6.964072     -5.978093     13.136894
  H      -6.751794     -4.803843     10.951849
  H      -6.506497     -7.783060      8.732398
  H      -6.923588     -7.587554      6.270317
  H      -8.256121     -3.025105      4.630015
  H      -6.521261     -3.255284      4.717847
  H      -9.137299     -0.767616      4.064027
  H      -8.548350      1.579710      3.438835
  H      -5.069251     -1.285594      5.346122
  H      -7.099009     -3.523112      9.095642
  N      -4.198797      4.079758      2.056966
  N      -4.957840      4.723762      1.176117
  H      -5.954214      4.746355      1.415588
  H      -4.596021      5.645690      0.918939
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.703637960338
  N      -3.007879      4.165591      4.802107
  Mo     -3.794773      2.873237      3.272993
  N      -4.338689      1.267951      4.655523
  C      -3.333282      0.460929      5.334544
  C      -2.141909      1.281415      5.798267
  N      -1.501185      1.958891      4.678815
  C      -0.799651      3.195720      4.999215
  C      -1.772352      4.238137      5.543023
  C      -0.740833      1.085635      3.791557
  C      -0.938302      1.562011      2.348907
  N      -2.342535      1.783956      2.125385
  H      -1.299816      5.236118      5.473927
  H      -1.955153      4.058404      6.619706
  H      -0.354936      3.566615      4.064017
  H       0.030571      3.039189      5.719134
  H      -0.513246      0.828258      1.644197
  H      -0.395893      2.507159      2.182765
  H      -1.138297      0.065003      3.882292
  H       0.333018      1.050980      4.066766
  H      -3.765270     -0.005780      6.236884
  H      -2.989494     -0.379509      4.696460
  H      -2.491961      2.040024      6.510369
  H      -1.432013      0.621845      6.343758
  C     -10.232540      0.574499      7.026068
  C      -9.170767      1.476141      7.621321
  O      -9.408450      2.648622      7.925768
  N      -7.944963      0.873573      7.762112
  C      -6.758448      1.420405      8.266013
  C      -5.645834      0.566874      8.381870
  C      -4.432068      1.051433      8.857939
  C      -4.322731      2.387140      9.224608
  F      -3.105823      2.839368      9.625089
  C      -5.404608      3.268538      9.117592
  C      -5.270779      4.726696      9.440434
  O      -4.612199      5.126135     10.389268
  C      -5.976500      5.704036      8.485836
  C      -5.722739      5.301842      7.054542
  C      -6.772579      4.908783      6.205412
  C      -6.462877      4.275920      5.004551
  N      -5.203901      4.050268      4.629148
  C      -4.166793      4.522128      5.385535
  C      -4.406062      5.161876      6.621801
  C      -6.622136      2.765505      8.634481
  C      -3.173259     -2.844779      8.609482
  C      -3.282280     -2.992129      7.105187
  O      -4.357346     -3.167753      6.533304
  N      -2.075239     -2.922213      6.445868
  C      -1.806691     -3.028363      5.069648
  C      -0.471168     -2.865173      4.660460
  C      -0.131377     -2.933370      3.314995
  C      -1.130425     -3.143073      2.372378
  F      -0.751207     -3.208071      1.065768
  C      -2.469839     -3.309107      2.735144
  C      -3.618412     -3.517995      1.780156
  O      -4.570731     -4.202836      2.124541
  C      -3.633655     -2.755788      0.455119
  C      -3.899856     -1.302118      0.783057
  C      -5.226649     -0.841828      0.896860
  C      -5.450506      0.428319      1.415799
  N      -4.453932      1.225007      1.814623
  C      -3.152911      0.828281      1.639412
  C      -2.852070     -0.449728      1.111606
  C      -2.789731     -3.265564      4.102231
  C      -6.062616     -6.361820     12.767751
  C      -6.173354     -6.736651     11.301866
  O      -5.889776     -7.853612     10.873904
  N      -6.617210     -5.702974     10.503690
  C      -6.813993     -5.679490      9.111791
  C      -6.762800     -6.831503      8.302668
  C      -6.977656     -6.716801      6.932584
  C      -7.228701     -5.474054      6.364411
  F      -7.449324     -5.431965      5.026034
  C      -7.279993     -4.305173      7.135823
  C      -7.477697     -2.917055      6.619130
  O      -7.740526     -2.018405      7.420329
  C      -7.332925     -2.643321      5.134399
  C      -7.109586     -1.195234      4.788626
  C      -8.125267     -0.389724      4.255451
  C      -7.785983      0.915059      3.896596
  N      -6.569073      1.448587      4.020107
  C      -5.572759      0.692772      4.565611
  C      -5.843342     -0.649163      4.957825
  C      -7.077771     -4.445086      8.516796
  H     -10.233081      0.705844      5.933624
  H     -10.056684     -0.489071      7.234279
  H     -11.210859      0.881536      7.412402
  H      -7.884035     -0.111520      7.476513
  H      -5.736032     -0.476935      8.077346
  H      -3.556522      0.405508      8.931803
  H      -5.586028      6.703785      8.720968
  H      -7.057290      5.705439      8.699272
  H      -7.812600      5.005606      6.516023
  H      -7.237345      3.868708      4.355359
  H      -3.574071      5.462341      7.259899
  H      -7.485360      3.416244      8.536028
  H      -2.465525     -2.055138      8.900029
  H      -4.165580     -2.613876      9.010308
  H      -2.827782     -3.790997      9.053136
  H      -1.258946     -2.762846      7.030337
  H       0.307926     -2.679641      5.403154
  H       0.901964     -2.822161      2.986324
  H      -2.677038     -2.868218     -0.069160
  H      -4.443718     -3.178464     -0.151875
  H      -6.068501     -1.480331      0.631477
  H      -6.461056      0.808453      1.560282
  H      -1.817471     -0.779588      1.027088
  H      -3.827345     -3.393522      4.395494
  H      -5.755308     -7.245744     13.334727
  H      -5.317406     -5.564815     12.910542
  H      -7.024098     -5.996009     13.157105
  H      -6.792934     -4.819204     10.974964
  H      -6.553663     -7.797586      8.753964
  H      -6.954279     -7.596781      6.289319
  H      -8.244756     -3.031287      4.647869
  H      -6.509370     -3.258905      4.744091
  H      -9.135860     -0.770740      4.102661
  H      -8.548591      1.572296      3.460666
  H      -5.055866     -1.291649      5.344394
  H      -7.115168     -3.533262      9.116972
  N      -4.229734      4.076448      2.054923
  N      -5.004855      4.722499      1.189880
  H      -5.997121      4.742131      1.445882
  H      -4.649247      5.645930      0.929889
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.703758443068
  N      -3.017325      4.173909      4.787142
  Mo     -3.801898      2.866114      3.271309
  N      -4.336022      1.270787      4.663373
  C      -3.326668      0.471276      5.347689
  C      -2.138751      1.301650      5.803693
  N      -1.502840      1.972740      4.677727
  C      -0.803725      3.213806      4.984519
  C      -1.776323      4.261761      5.517437
  C      -0.742386      1.098263      3.792355
  C      -0.941014      1.567219      2.347613
  N      -2.346644      1.781420      2.122993
  H      -1.306950      5.259452      5.426343
  H      -1.950655      4.101078      6.598251
  H      -0.359779      3.575433      4.045592
  H       0.027448      3.066244      5.705014
  H      -0.512319      0.831576      1.647269
  H      -0.402922      2.513795      2.175753
  H      -1.138461      0.077639      3.885952
  H       0.331924      1.063532      4.066400
  H      -3.759205      0.010978      6.253156
  H      -2.980366     -0.370816      4.715006
  H      -2.494390      2.065161      6.507820
  H      -1.426507      0.651482      6.357039
  C     -10.223558      0.590240      7.021767
  C      -9.161035      1.495230      7.612425
  O      -9.396467      2.672827      7.898951
  N      -7.939211      0.890419      7.771070
  C      -6.755071      1.439551      8.278524
  C      -5.643151      0.586162      8.401918
  C      -4.430305      1.070498      8.878055
  C      -4.321404      2.407949      9.239039
  F      -3.105708      2.861409      9.641897
  C      -5.402400      3.289658      9.125363
  C      -5.268787      4.749025      9.441037
  O      -4.609370      5.153433     10.387423
  C      -5.970849      5.721066      8.479406
  C      -5.723422      5.306178      7.051357
  C      -6.776267      4.905188      6.210024
  C      -6.470950      4.267299      5.010468
  N      -5.213047      4.043346      4.629602
  C      -4.173089      4.524432      5.377480
  C      -4.408484      5.167145      6.613085
  C      -6.619312      2.786156      8.640450
  C      -3.155541     -2.804362      8.605615
  C      -3.259326     -2.989154      7.105456
  O      -4.332992     -3.193645      6.540891
  N      -2.053592     -2.922827      6.443731
  C      -1.784573     -3.036233      5.067453
  C      -0.449930     -2.865065      4.658409
  C      -0.108743     -2.943973      3.313908
  C      -1.106023     -3.161686      2.371692
  F      -0.725366     -3.230031      1.065633
  C      -2.445877     -3.329510      2.733563
  C      -3.591590     -3.538345      1.778132
  O      -4.543195     -4.226460      2.118337
  C      -3.610803     -2.770590      0.455653
  C      -3.884883     -1.319006      0.789859
  C      -5.214997     -0.869860      0.910901
  C      -5.447149      0.398537      1.432051
  N      -4.455236      1.203884      1.824204
  C      -3.151173      0.817340      1.644038
  C      -2.842263     -0.458478      1.114883
  C      -2.765409     -3.288309      4.101069
  C      -6.064135     -6.414140     12.747293
  C      -6.200089     -6.782834     11.281963
  O      -5.951256     -7.906059     10.849012
  N      -6.622925     -5.735720     10.489931
  C      -6.834390     -5.703466      9.100307
  C      -6.811004     -6.852325      8.285575
  C      -7.039477     -6.727967      6.918289
  C      -7.276061     -5.478637      6.358508
  F      -7.510152     -5.425018      5.023026
  C      -7.299404     -4.312641      7.135852
  C      -7.477679     -2.917876      6.627677
  O      -7.705617     -2.018382      7.437912
  C      -7.340398     -2.638110      5.144306
  C      -7.110835     -1.189880      4.801443
  C      -8.128061     -0.378189      4.280417
  C      -7.783888      0.922470      3.911082
  N      -6.563496      1.449385      4.023925
  C      -5.568615      0.692379      4.570479
  C      -5.839660     -0.649458      4.959848
  C      -7.084562     -4.461887      8.513947
  H     -10.261554      0.758002      5.935615
  H     -10.023852     -0.475592      7.192022
  H     -11.196054      0.866171      7.445181
  H      -7.876738     -0.096112      7.491628
  H      -5.736051     -0.457397      8.098311
  H      -3.556117      0.422879      8.955021
  H      -5.573905      6.720468      8.705110
  H      -7.050765      5.730256      8.697584
  H      -7.815121      5.003011      6.524308
  H      -7.247880      3.859094      4.365032
  H      -3.574485      5.474657      7.245047
  H      -7.481270      3.437639      8.537479
  H      -2.411532     -2.044975      8.886130
  H      -4.139059     -2.513502      8.989901
  H      -2.868064     -3.756247      9.077105
  H      -1.239614     -2.744870      7.025478
  H       0.327941     -2.671406      5.400340
  H       0.924409     -2.831188      2.984776
  H      -2.653469     -2.877809     -0.068455
  H      -4.418947     -3.194945     -0.152247
  H      -6.053252     -1.514455      0.648653
  H      -6.460238      0.769302      1.584085
  H      -1.805630     -0.780806      1.027454
  H      -3.800865     -3.423338      4.399226
  H      -5.775613     -7.307313     13.309706
  H      -5.295876     -5.638291     12.883832
  H      -7.011402     -6.022861     13.146567
  H      -6.773680     -4.849622     10.965372
  H      -6.613652     -7.823875      8.730441
  H      -7.038844     -7.605429      6.271040
  H      -8.257683     -3.017211      4.661606
  H      -6.520906     -3.255838      4.751293
  H      -9.142986     -0.752265      4.139906
  H      -8.545688      1.581603      3.476283
  H      -5.050621     -1.296533      5.334644
  H      -7.102455     -3.552488      9.118777
  N      -4.258269      4.058979      2.050495
  N      -5.050624      4.697477      1.195545
  H      -6.040058      4.707301      1.462644
  H      -4.707048      5.624096      0.930999
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.703949633202
  N      -3.025162      4.178663      4.780435
  Mo     -3.811598      2.870552      3.264941
  N      -4.327472      1.268986      4.655898
  C      -3.309891      0.471165      5.329104
  C      -2.122899      1.305212      5.781302
  N      -1.498954      1.986319      4.655050
  C      -0.805301      3.229763      4.965693
  C      -1.781803      4.270311      5.506516
  C      -0.738003      1.121557      3.760521
  C      -0.944121      1.602122      2.320754
  N      -2.352383      1.806768      2.102012
  H      -1.318208      5.270963      5.417910
  H      -1.951434      4.104571      6.587495
  H      -0.365951      3.598068      4.027128
  H       0.028909      3.082878      5.683198
  H      -0.511524      0.876305      1.612382
  H      -0.414330      2.554452      2.155840
  H      -1.130087      0.098709      3.847128
  H       0.337344      1.088597      4.030719
  H      -3.733570      0.003882      6.235312
  H      -2.963742     -0.366672      4.689751
  H      -2.476767      2.063218      6.492807
  H      -1.402791      0.655328      6.325055
  C     -10.198769      0.568011      7.031449
  C      -9.135499      1.475572      7.616565
  O      -9.377844      2.648907      7.914285
  N      -7.910822      0.875319      7.769626
  C      -6.727478      1.428709      8.274300
  C      -5.608511      0.582641      8.386331
  C      -4.397093      1.072887      8.861104
  C      -4.296093      2.409180      9.229088
  F      -3.081675      2.869212      9.628012
  C      -5.383795      3.283690      9.125268
  C      -5.258320      4.742757      9.445380
  O      -4.591176      5.148079     10.385877
  C      -5.967314      5.714452      8.487855
  C      -5.725148      5.302002      7.057755
  C      -6.780548      4.897405      6.221448
  C      -6.478363      4.258487      5.021607
  N      -5.221901      4.038505      4.635284
  C      -4.180289      4.524564      5.376746
  C      -4.411850      5.167051      6.613407
  C      -6.599866      2.773705      8.644848
  C      -3.175838     -2.868303      8.573627
  C      -3.270324     -3.025153      7.069286
  O      -4.338260     -3.238622      6.496644
  N      -2.062563     -2.934744      6.414745
  C      -1.784369     -3.024877      5.038631
  C      -0.449968     -2.827410      4.641247
  C      -0.097697     -2.886579      3.298724
  C      -1.084065     -3.114226      2.347388
  F      -0.692406     -3.170374      1.044031
  C      -2.423344     -3.308040      2.697601
  C      -3.554858     -3.532813      1.728674
  O      -4.495835     -4.243188      2.052803
  C      -3.576789     -2.748596      0.415587
  C      -3.865208     -1.303563      0.763814
  C      -5.199232     -0.870940      0.898344
  C      -5.441929      0.391977      1.427254
  N      -4.456251      1.206994      1.815490
  C      -3.150124      0.835971      1.624067
  C      -2.830223     -0.433099      1.086045
  C      -2.754503     -3.282630      4.062599
  C      -6.196879     -6.408207     12.814314
  C      -6.297102     -6.779052     11.346816
  O      -6.044150     -7.904710     10.922333
  N      -6.694081     -5.731379     10.542243
  C      -6.870838     -5.701977      9.147949
  C      -6.835115     -6.853741      8.337929
  C      -7.030815     -6.732899      6.965493
  C      -7.249110     -5.484621      6.396226
  F      -7.451492     -5.435267      5.055447
  C      -7.284625     -4.315694      7.168752
  C      -7.451063     -2.922269      6.652531
  O      -7.681214     -2.017643      7.457438
  C      -7.310007     -2.651581      5.168406
  C      -7.089131     -1.204218      4.818311
  C      -8.114925     -0.398171      4.305833
  C      -7.781376      0.904666      3.935160
  N      -6.562402      1.437888      4.036052
  C      -5.558479      0.685779      4.572927
  C      -5.819489     -0.657691      4.964623
  C      -7.099563     -4.460964      8.551632
  H     -10.287926      0.785606      5.956764
  H      -9.966637     -0.498669      7.144085
  H     -11.159701      0.799229      7.506394
  H      -7.845019     -0.110370      7.487671
  H      -5.694582     -0.460255      8.077103
  H      -3.518074      0.431128      8.931649
  H      -5.571807      6.714362      8.713730
  H      -7.046208      5.720885      8.710409
  H      -7.818143      4.990604      6.540985
  H      -7.256562      3.845639      4.380441
  H      -3.575920      5.478116      7.241142
  H      -7.467281      3.419303      8.549587
  H      -2.408091     -2.143653      8.878171
  H      -4.152796     -2.550078      8.953306
  H      -2.930512     -3.840145      9.028991
  H      -1.253891     -2.753130      7.003243
  H       0.319007     -2.627879      5.391020
  H       0.935773     -2.753921      2.978549
  H      -2.615525     -2.839934     -0.104428
  H      -4.377267     -3.174864     -0.201293
  H      -6.031785     -1.523954      0.639090
  H      -6.457730      0.750390      1.588439
  H      -1.790614     -0.742102      0.987143
  H      -3.789292     -3.440952      4.351779
  H      -5.929028     -7.302167     13.385431
  H      -5.427380     -5.637162     12.969712
  H      -7.151579     -6.009755     13.188001
  H      -6.851745     -4.843149     11.011660
  H      -6.653321     -7.824724      8.790520
  H      -7.018833     -7.612463      6.321431
  H      -8.221719     -3.041040      4.683299
  H      -6.483773     -3.266812      4.784586
  H      -9.129264     -0.777107      4.175484
  H      -8.550954      1.559553      3.507769
  H      -5.023476     -1.301373      5.331043
  H      -7.126927     -3.549356      9.152660
  N      -4.289011      4.065325      2.053915
  N      -5.097516      4.706625      1.216792
  H      -6.082273      4.711984      1.500778
  H      -4.760435      5.635527      0.951733
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704116751357
  N      -3.029766      4.177341      4.783068
  Mo     -3.816319      2.869324      3.266856
  N      -4.321066      1.262440      4.654783
  C      -3.299045      0.467415      5.323101
  C      -2.114140      1.305134      5.773473
  N      -1.496798      1.990791      4.647091
  C      -0.805831      3.235004      4.960874
  C      -1.784511      4.271800      5.505673
  C      -0.735588      1.131474      3.747557
  C      -0.945449      1.619260      2.310822
  N      -2.354909      1.818885      2.094964
  H      -1.324196      5.273958      5.416480
  H      -1.950553      4.104735      6.586985
  H      -0.367320      3.607032      4.023414
  H       0.028779      3.087433      5.677802
  H      -0.510683      0.899045      1.597967
  H      -0.420120      2.574701      2.150306
  H      -1.125526      0.107046      3.829402
  H       0.340199      1.099425      4.016037
  H      -3.718494     -0.003595      6.229313
  H      -2.950873     -0.367351      4.680305
  H      -2.468560      2.060686      6.487532
  H      -1.389483      0.656962      6.313345
  C     -10.181134      0.566431      7.015634
  C      -9.116790      1.468709      7.606237
  O      -9.354297      2.646295      7.890638
  N      -7.895599      0.863757      7.769893
  C      -6.712527      1.415887      8.276725
  C      -5.592800      0.570573      8.387504
  C      -4.382815      1.061273      8.866900
  C      -4.283883      2.396977      9.238686
  F      -3.071008      2.857042      9.641325
  C      -5.372377      3.270182      9.135507
  C      -5.251148      4.728989      9.458695
  O      -4.581154      5.134736     10.396970
  C      -5.962795      5.701205      8.502844
  C      -5.725121      5.291283      7.070948
  C      -6.782570      4.885509      6.237804
  C      -6.482663      4.246781      5.037409
  N      -5.227081      4.030699      4.646112
  C      -4.184236      4.518916      5.383962
  C      -4.413157      5.158972      6.622336
  C      -6.587076      2.759385      8.652750
  C      -3.174598     -2.892249      8.529620
  C      -3.262231     -3.044323      7.024464
  O      -4.323967     -3.278899      6.448500
  N      -2.057291     -2.922300      6.371599
  C      -1.777595     -3.003653      4.995999
  C      -0.446048     -2.784895      4.600077
  C      -0.092178     -2.833687      3.257665
  C      -1.074448     -3.077242      2.306144
  F      -0.681812     -3.127881      1.002862
  C      -2.410598     -3.292951      2.655446
  C      -3.534367     -3.530844      1.680577
  O      -4.461770     -4.264375      1.991106
  C      -3.561806     -2.730635      0.376963
  C      -3.854924     -1.290658      0.740221
  C      -5.190675     -0.866488      0.882959
  C      -5.438602      0.390845      1.422113
  N      -4.455792      1.207737      1.813472
  C      -3.148800      0.845821      1.614176
  C      -2.823270     -0.417570      1.066379
  C      -2.744412     -3.272202      4.019542
  C      -6.306356     -6.379087     12.875626
  C      -6.376261     -6.759523     11.408952
  O      -6.122489     -7.890178     10.998064
  N      -6.749095     -5.715129     10.588707
  C      -6.898030     -5.694948      9.191078
  C      -6.847173     -6.852035      8.389623
  C      -7.015337     -6.740322      7.012746
  C      -7.221968     -5.495955      6.430954
  F      -7.397896     -5.455999      5.085935
  C      -7.271940     -4.321716      7.194837
  C      -7.433016     -2.932162      6.666670
  O      -7.673466     -2.021707      7.462383
  C      -7.281356     -2.672008      5.181629
  C      -7.067838     -1.225384      4.825885
  C      -8.099416     -0.426045      4.315010
  C      -7.775566      0.879738      3.946147
  N      -6.559712      1.420695      4.044191
  C      -5.549631      0.673991      4.576449
  C      -5.801767     -0.671331      4.969347
  C      -7.113439     -4.457639      8.581965
  H     -10.309832      0.829995      5.955366
  H      -9.928604     -0.499629      7.075773
  H     -11.130672      0.760158      7.529454
  H      -7.832206     -0.123913      7.494383
  H      -5.677181     -0.472080      8.075597
  H      -3.503571      0.420356      8.939035
  H      -5.566585      6.700878      8.728622
  H      -7.040916      5.707827      8.728900
  H      -7.819217      4.974556      6.561404
  H      -7.262233      3.830251      4.400022
  H      -3.576006      5.472145      7.247496
  H      -7.455320      3.403848      8.558496
  H      -2.384798     -2.197449      8.846123
  H      -4.143820     -2.542708      8.902244
  H      -2.970102     -3.875085      8.981655
  H      -1.253048     -2.722647      6.960350
  H       0.318843     -2.574467      5.351019
  H       0.939058     -2.683735      2.937991
  H      -2.600370     -2.812451     -0.144455
  H      -4.361129     -3.153466     -0.243859
  H      -6.020257     -1.522125      0.620824
  H      -6.455696      0.742772      1.588884
  H      -1.782197     -0.719859      0.961278
  H      -3.777269     -3.446895      4.307745
  H      -6.059640     -7.271349     13.458771
  H      -5.533853     -5.613689     13.043515
  H      -7.265692     -5.969412     13.224447
  H      -6.912367     -4.822857     11.048447
  H      -6.675083     -7.820039      8.852297
  H      -6.990346     -7.624244      6.375070
  H      -8.185945     -3.070649      4.690783
  H      -6.447394     -3.285021      4.809711
  H      -9.111848     -0.810946      4.188046
  H      -8.550469      1.529895      3.521409
  H      -5.000690     -1.310339      5.334156
  H      -7.151259     -3.541990      9.176144
  N      -4.309838      4.064946      2.063012
  N      -5.133411      4.707085      1.241534
  H      -6.113824      4.707138      1.540172
  H      -4.803353      5.637988      0.975018
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704269221887
  N      -3.037429      4.183801      4.780156
  Mo     -3.820917      2.869875      3.267406
  N      -4.315503      1.261432      4.655584
  C      -3.288789      0.472763      5.324269
  C      -2.107608      1.318122      5.770614
  N      -1.495622      2.004741      4.641753
  C      -0.808409      3.251303      4.954413
  C      -1.790427      4.285500      5.498887
  C      -0.732478      1.147965      3.741201
  C      -0.946048      1.635751      2.305142
  N      -2.356730      1.828659      2.091352
  H      -1.334465      5.289249      5.404864
  H      -1.952632      4.121358      6.581143
  H      -0.370403      3.623989      4.017076
  H       0.026129      3.106321      5.671799
  H      -0.508885      0.917717      1.591536
  H      -0.425430      2.593751      2.144396
  H      -1.118862      0.122394      3.822595
  H       0.343745      1.119495      4.008546
  H      -3.704476      0.001474      6.232048
  H      -2.936742     -0.361290      4.682173
  H      -2.465260      2.073654      6.482963
  H      -1.378525      0.675491      6.311155
  C     -10.160997      0.556337      7.011591
  C      -9.095090      1.463695      7.591101
  O      -9.333053      2.644641      7.861200
  N      -7.875919      0.858621      7.769441
  C      -6.695129      1.414547      8.277489
  C      -5.572750      0.573022      8.389246
  C      -4.365282      1.067369      8.871583
  C      -4.271255      2.403157      9.244643
  F      -3.060572      2.866513      9.649864
  C      -5.362478      3.272731      9.139917
  C      -5.247799      4.732055      9.462681
  O      -4.581632      5.141656     10.402136
  C      -5.964850      5.700562      8.506797
  C      -5.730540      5.290010      7.074488
  C      -6.789087      4.879255      6.245110
  C      -6.490050      4.238622      5.045543
  N      -5.234769      4.027022      4.650664
  C      -4.191701      4.521104      5.384064
  C      -4.419410      5.161544      6.622419
  C      -6.574769      2.757781      8.655564
  C      -3.177694     -2.913123      8.504804
  C      -3.258693     -3.065650      6.999674
  O      -4.316075     -3.317497      6.422402
  N      -2.055438     -2.923042      6.347978
  C      -1.772451     -3.001476      4.972822
  C      -0.440302     -2.778660      4.581081
  C      -0.081246     -2.827075      3.240003
  C      -1.059881     -3.074077      2.285646
  F      -0.662258     -3.129477      0.984136
  C      -2.397211     -3.290057      2.630810
  C      -3.515193     -3.530016      1.649306
  O      -4.435272     -4.276993      1.947388
  C      -3.542382     -2.718062      0.352638
  C      -3.842796     -1.282861      0.727080
  C      -5.180568     -0.866899      0.875096
  C      -5.434360      0.385765      1.422757
  N      -4.454552      1.205479      1.815707
  C      -3.146320      0.852145      1.610194
  C      -2.815142     -0.406863      1.056674
  C      -2.736208     -3.270853      3.993456
  C      -6.362762     -6.378009     12.904595
  C      -6.432283     -6.762944     11.439039
  O      -6.198095     -7.899967     11.034325
  N      -6.777686     -5.714289     10.612077
  C      -6.919696     -5.696656      9.213736
  C      -6.876422     -6.856230      8.415511
  C      -7.036364     -6.746533      7.037464
  C      -7.227927     -5.501875      6.451416
  F      -7.396546     -5.464335      5.105494
  C      -7.269868     -4.324902      7.211984
  C      -7.419179     -2.935444      6.679647
  O      -7.649170     -2.020568      7.473464
  C      -7.268717     -2.680383      5.193364
  C      -7.056043     -1.234670      4.833383
  C      -8.090626     -0.437076      4.326000
  C      -7.770157      0.868870      3.955140
  N      -6.555287      1.412466      4.050311
  C      -5.542250      0.668184      4.579644
  C      -5.790164     -0.678785      4.971775
  C      -7.119422     -4.458709      8.600216
  H     -10.340205      0.854445      5.968290
  H      -9.883872     -0.504986      7.026111
  H     -11.093378      0.710317      7.569284
  H      -7.811644     -0.131385      7.503222
  H      -5.652986     -0.469503      8.076734
  H      -3.484174      0.429145      8.945664
  H      -5.570424      6.701540      8.730165
  H      -7.042259      5.705108      8.736544
  H      -7.825055      4.963353      6.572096
  H      -7.270031      3.816261      4.412402
  H      -3.581880      5.479166      7.244839
  H      -7.444899      3.399290      8.560101
  H      -2.358266     -2.258882      8.831712
  H      -4.133143     -2.517201      8.867518
  H      -3.029673     -3.905733      8.957284
  H      -1.254831     -2.710752      6.937019
  H       0.321246     -2.566729      5.334948
  H       0.950863     -2.675945      2.923772
  H      -2.578901     -2.791097     -0.166033
  H      -4.337452     -3.138919     -0.274698
  H      -6.006711     -1.526037      0.610765
  H      -6.453018      0.730723      1.595809
  H      -1.772696     -0.703240      0.948039
  H      -3.769433     -3.449100      4.278203
  H      -6.141117     -7.273400     13.493112
  H      -5.573352     -5.630398     13.074525
  H      -7.314320     -5.943881     13.245260
  H      -6.927824     -4.817526     11.067384
  H      -6.717048     -7.824708      8.881772
  H      -7.016401     -7.632504      6.402426
  H      -8.172770     -3.081003      4.703064
  H      -6.434597     -3.294587      4.825014
  H      -9.103025     -0.823427      4.203189
  H      -8.547746      1.517881      3.533648
  H      -4.986543     -1.316441      5.333262
  H      -7.150916     -3.541173      9.191882
  N      -4.331056      4.061048      2.065947
  N      -5.170996      4.698360      1.257334
  H      -6.147474      4.689260      1.568919
  H      -4.851941      5.632200      0.987618
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704403948528
  N      -3.042589      4.189783      4.779478
  Mo     -3.819638      2.866912      3.271464
  N      -4.312695      1.260135      4.660531
  C      -3.284995      0.479028      5.336203
  C      -2.108890      1.332487      5.780973
  N      -1.495981      2.015067      4.649239
  C      -0.811080      3.263617      4.959593
  C      -1.796354      4.298175      5.498359
  C      -0.728415      1.155106      3.754808
  C      -0.943258      1.633063      2.315434
  N      -2.354137      1.822061      2.101617
  H      -1.342761      5.302513      5.399198
  H      -1.958535      4.138996      6.581243
  H      -0.370021      3.633734      4.022701
  H       0.020711      3.121441      5.680551
  H      -0.505561      0.910600      1.606665
  H      -0.424119      2.590883      2.148300
  H      -1.110536      0.128508      3.842090
  H       0.347581      1.133894      4.023405
  H      -3.700587      0.009588      6.244931
  H      -2.926419     -0.355703      4.698560
  H      -2.472379      2.090802      6.487032
  H      -1.378402      0.696933      6.327781
  C     -10.156021      0.560265      7.023968
  C      -9.082747      1.476430      7.574676
  O      -9.311668      2.667784      7.804246
  N      -7.870816      0.866524      7.784280
  C      -6.691859      1.427086      8.291209
  C      -5.570006      0.586788      8.414905
  C      -4.365044      1.085895      8.899257
  C      -4.272975      2.424526      9.262761
  F      -3.064467      2.890778      9.671059
  C      -5.364188      3.292681      9.145878
  C      -5.254977      4.754137      9.460410
  O      -4.597295      5.171850     10.402286
  C      -5.973985      5.714720      8.497846
  C      -5.739614      5.298302      7.067433
  C      -6.797172      4.883488      6.238888
  C      -6.496174      4.238373      5.042248
  N      -5.239671      4.027782      4.648316
  C      -4.198174      4.526524      5.380892
  C      -4.428194      5.170291      6.616759
  C      -6.573537      2.772907      8.660013
  C      -3.156250     -2.903032      8.489794
  C      -3.236795     -3.072587      6.987140
  O      -4.292725     -3.344425      6.415848
  N      -2.038944     -2.914580      6.328905
  C      -1.760098     -3.008309      4.953724
  C      -0.427085     -2.800198      4.556815
  C      -0.071436     -2.857832      3.215112
  C      -1.055323     -3.101398      2.265090
  F      -0.662940     -3.167950      0.962632
  C      -2.393448     -3.302468      2.615911
  C      -3.514346     -3.537686      1.635078
  O      -4.431867     -4.288596      1.928627
  C      -3.539672     -2.716990      0.344036
  C      -3.840341     -1.284244      0.726741
  C      -5.178030     -0.866254      0.871331
  C      -5.431781      0.383763      1.425754
  N      -4.451223      1.199443      1.824945
  C      -3.142936      0.845951      1.618953
  C      -2.812198     -0.412499      1.064606
  C      -2.729628     -3.272797      3.978609
  C      -6.374413     -6.400352     12.903094
  C      -6.457846     -6.784125     11.437814
  O      -6.255491     -7.927394     11.033961
  N      -6.776685     -5.727120     10.610689
  C      -6.925590     -5.706459      9.213175
  C      -6.894391     -6.864815      8.412635
  C      -7.057916     -6.751295      7.035249
  C      -7.240735     -5.504074      6.452129
  F      -7.412169     -5.463051      5.106797
  C      -7.270282     -4.327959      7.214944
  C      -7.412424     -2.937241      6.684513
  O      -7.629551     -2.020844      7.480057
  C      -7.268568     -2.682780      5.196634
  C      -7.052685     -1.237846      4.834916
  C      -8.085101     -0.441277      4.320905
  C      -7.763427      0.864234      3.949857
  N      -6.549504      1.408200      4.050621
  C      -5.538299      0.664843      4.583551
  C      -5.787149     -0.682045      4.977029
  C      -7.117313     -4.465674      8.602466
  H     -10.369466      0.856013      5.987328
  H      -9.870898     -0.498864      7.035082
  H     -11.072964      0.706836      7.609440
  H      -7.809554     -0.129140      7.539453
  H      -5.647721     -0.458390      8.111106
  H      -3.483816      0.449054      8.983545
  H      -5.581541      6.717877      8.715157
  H      -7.051292      5.719069      8.728644
  H      -7.833433      4.965755      6.565184
  H      -7.275936      3.810727      4.412455
  H      -3.592076      5.491830      7.239064
  H      -7.443432      3.413154      8.554992
  H      -2.305498     -2.290256      8.816713
  H      -4.092114     -2.451837      8.839950
  H      -3.068180     -3.897124      8.953867
  H      -1.238012     -2.686474      6.911289
  H       0.337711     -2.590914      5.308084
  H       0.961088     -2.717243      2.895412
  H      -2.575552     -2.787218     -0.173732
  H      -4.333595     -3.132644     -0.288235
  H      -6.003609     -1.523418      0.600281
  H      -6.450444      0.728739      1.600291
  H      -1.769902     -0.711093      0.959415
  H      -3.764101     -3.439171      4.265079
  H      -6.182850     -7.302063     13.492589
  H      -5.559803     -5.679866     13.071515
  H      -7.310238     -5.933402     13.244049
  H      -6.905933     -4.827169     11.066060
  H      -6.742216     -7.835437      8.876938
  H      -7.046442     -7.636453      6.398815
  H      -8.175725     -3.080450      4.709671
  H      -6.438999     -3.300543      4.825102
  H      -9.096350     -0.828846      4.192123
  H      -8.539193      1.513835      3.525868
  H      -4.984615     -1.318243      5.343332
  H      -7.138879     -3.549158      9.196194
  N      -4.336916      4.049151      2.064177
  N      -5.190204      4.674800      1.260133
  H      -6.164136      4.654181      1.579032
  H      -4.884466      5.611551      0.985353
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704494847118
  N      -3.043843      4.194959      4.772754
  Mo     -3.819682      2.864435      3.270745
  N      -4.309417      1.261489      4.663938
  C      -3.279707      0.483669      5.340785
  C      -2.104861      1.340836      5.781765
  N      -1.494822      2.022106      4.647240
  C      -0.810856      3.272182      4.953981
  C      -1.796621      4.308231      5.489066
  C      -0.726108      1.161881      3.754010
  C      -0.941865      1.637136      2.313817
  N      -2.353480      1.822253      2.100705
  H      -1.344414      5.312602      5.384539
  H      -1.956797      4.153667      6.572914
  H      -0.369466      3.639482      4.016190
  H       0.020667      3.132519      5.675729
  H      -0.502778      0.914516      1.606196
  H      -0.425007      2.595882      2.145034
  H      -1.107368      0.135111      3.842547
  H       0.349885      1.142308      4.022612
  H      -3.693835      0.015718      6.250872
  H      -2.920301     -0.351560      4.705057
  H      -2.469715      2.100348      6.485718
  H      -1.372372      0.708780      6.329742
  C     -10.140085      0.553804      7.013860
  C      -9.070483      1.477880      7.558679
  O      -9.305317      2.669807      7.779634
  N      -7.857565      0.873978      7.777392
  C      -6.682336      1.440538      8.286903
  C      -5.557814      0.604108      8.412277
  C      -4.355922      1.105755      8.900037
  C      -4.268636      2.444370      9.263808
  F      -3.062046      2.914395      9.673494
  C      -5.361965      3.309784      9.144312
  C      -5.254773      4.771990      9.455845
  O      -4.602395      5.192311     10.400115
  C      -5.972839      5.729776      8.489852
  C      -5.738512      5.308756      7.061010
  C      -6.796557      4.890030      6.234921
  C      -6.496393      4.240187      5.040665
  N      -5.240632      4.028387      4.646493
  C      -4.198733      4.531876      5.375145
  C      -4.427220      5.180274      6.609098
  C      -6.569491      2.786601      8.657105
  C      -3.185813     -2.881653      8.476942
  C      -3.250300     -3.072766      6.976436
  O      -4.297248     -3.375091      6.404082
  N      -2.051477     -2.904207      6.322500
  C      -1.764302     -3.008718      4.949070
  C      -0.429100     -2.802292      4.559217
  C      -0.065421     -2.865053      3.219875
  C      -1.044097     -3.109090      2.264580
  F      -0.645645     -3.173630      0.963835
  C      -2.383971     -3.309672      2.608178
  C      -3.499481     -3.545928      1.621032
  O      -4.413834     -4.303595      1.906960
  C      -3.524027     -2.717951      0.334978
  C      -3.830363     -1.287384      0.722597
  C      -5.169537     -0.875487      0.872832
  C      -5.427106      0.371987      1.431922
  N      -4.448881      1.190953      1.830056
  C      -3.139567      0.843617      1.618929
  C      -2.805237     -0.411865      1.059891
  C      -2.727898     -3.277951      3.968910
  C      -6.376664     -6.446471     12.903450
  C      -6.475419     -6.822505     11.437034
  O      -6.299652     -7.968161     11.027898
  N      -6.774817     -5.755472     10.615559
  C      -6.931365     -5.725812      9.219092
  C      -6.915289     -6.879930      8.411907
  C      -7.085036     -6.756941      7.036109
  C      -7.258315     -5.504649      6.460889
  F      -7.434427     -5.454404      5.116644
  C      -7.272594     -4.332595      7.230371
  C      -7.401842     -2.937522      6.708077
  O      -7.596555     -2.022335      7.510523
  C      -7.267840     -2.678377      5.220225
  C      -7.051014     -1.233730      4.857047
  C      -8.084764     -0.437662      4.344685
  C      -7.762510      0.864579      3.963367
  N      -6.547185      1.407136      4.056252
  C      -5.535193      0.665825      4.591163
  C      -5.783516     -0.678942      4.990823
  C      -7.114377     -4.479851      8.616344
  H     -10.404589      0.886069      6.000473
  H      -9.830399     -0.497588      6.973363
  H     -11.036188      0.653419      7.640775
  H      -7.789020     -0.120666      7.530490
  H      -5.632158     -0.440583      8.106916
  H      -3.472740      0.471475      8.985489
  H      -5.580072      6.733405      8.704451
  H      -7.050264      5.735507      8.720449
  H      -7.832612      4.972984      6.561494
  H      -7.276398      3.810156      4.412957
  H      -3.590534      5.504654      7.229124
  H      -7.440806      3.424615      8.549803
  H      -2.307565     -2.315438      8.814224
  H      -4.100442     -2.370394      8.800905
  H      -3.170184     -3.871829      8.956941
  H      -1.256477     -2.659719      6.906124
  H       0.331293     -2.590907      5.314428
  H       0.968983     -2.725139      2.905918
  H      -2.558395     -2.784105     -0.180851
  H      -4.314857     -3.132954     -0.301803
  H      -5.993010     -1.535778      0.602889
  H      -6.446682      0.711265      1.612364
  H      -1.762048     -0.705787      0.951204
  H      -3.764441     -3.440624      4.249827
  H      -6.208515     -7.355161     13.489295
  H      -5.541252     -5.750118     13.071148
  H      -7.297614     -5.954452     13.249447
  H      -6.886202     -4.855492     11.075680
  H      -6.770754     -7.854592      8.870172
  H      -7.085391     -7.638548      6.394649
  H      -8.178524     -3.073585      4.738287
  H      -6.441393     -3.297021      4.843850
  H      -9.097022     -0.824487      4.221608
  H      -8.538724      1.512238      3.537164
  H      -4.979595     -1.314860      5.354148
  H      -7.125312     -3.566719      9.215651
  N      -4.348369      4.041057      2.062616
  N      -5.215892      4.660662      1.269190
  H      -6.185697      4.631400      1.599445
  H      -4.921538      5.600228      0.991800
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704560170130
  N      -3.046689      4.195291      4.772050
  Mo     -3.821137      2.862229      3.271536
  N      -4.305269      1.257926      4.664501
  C      -3.272705      0.482340      5.339483
  C      -2.099077      1.342186      5.778639
  N      -1.493346      2.026249      4.643074
  C      -0.811632      3.277646      4.950236
  C      -1.799102      4.311056      5.487216
  C      -0.723067      1.168939      3.748143
  C      -0.941382      1.645937      2.308833
  N      -2.353993      1.827156      2.097896
  H      -1.349569      5.316711      5.383861
  H      -1.957743      4.154354      6.571093
  H      -0.372113      3.646548      4.012191
  H       0.020951      3.138972      5.670955
  H      -0.500903      0.926014      1.599425
  H      -0.427587      2.606535      2.141506
  H      -1.101982      0.141295      3.835410
  H       0.353082      1.151900      4.016013
  H      -3.683950      0.012492      6.250022
  H      -2.912550     -0.351953      4.702875
  H      -2.464331      2.100370      6.483905
  H      -1.363519      0.711676      6.324178
  C     -10.130932      0.550707      7.015406
  C      -9.058034      1.481379      7.542506
  O      -9.289620      2.677754      7.741633
  N      -7.849108      0.877224      7.780026
  C      -6.676581      1.448065      8.290969
  C      -5.552180      0.613101      8.425283
  C      -4.352697      1.117461      8.915984
  C      -4.268380      2.457483      9.275108
  F      -3.064405      2.930440      9.688857
  C      -5.362248      3.321290      9.148372
  C      -5.257727      4.784266      9.457315
  O      -4.607799      5.207198     10.402016
  C      -5.974337      5.738895      8.487506
  C      -5.740228      5.311947      7.060613
  C      -6.798455      4.887833      6.237729
  C      -6.498959      4.233856      5.045574
  N      -5.243503      4.023440      4.649664
  C      -4.201728      4.531357      5.375214
  C      -4.429255      5.182901      6.607715
  C      -6.566707      2.795779      8.656032
  C      -3.203223     -2.945461      8.452241
  C      -3.253841     -3.120309      6.949373
  O      -4.291883     -3.437124      6.368525
  N      -2.056153     -2.917384      6.303126
  C      -1.760894     -3.005430      4.930047
  C      -0.426069     -2.782823      4.548169
  C      -0.055699     -2.830974      3.209989
  C      -1.027261     -3.077629      2.247994
  F      -0.622434     -3.127849      0.948558
  C      -2.366011     -3.296503      2.583923
  C      -3.475552     -3.542322      1.591803
  O      -4.381074     -4.312277      1.872810
  C      -3.508232     -2.707913      0.310649
  C      -3.821714     -1.281468      0.706861
  C      -5.162201     -0.877014      0.864598
  C      -5.423294      0.366436      1.430842
  N      -4.447562      1.187637      1.830609
  C      -3.137506      0.847574      1.613450
  C      -2.799612     -0.402850      1.045547
  C      -2.716525     -3.277391      3.943159
  C      -6.403226     -6.439911     12.926665
  C      -6.507654     -6.820007     11.461693
  O      -6.347410     -7.969451     11.056576
  N      -6.789023     -5.751212     10.636260
  C      -6.943568     -5.723779      9.239565
  C      -6.932916     -6.879806      8.434939
  C      -7.099676     -6.758583      7.058694
  C      -7.264017     -5.506466      6.480235
  F      -7.436685     -5.458774      5.135389
  C      -7.272346     -4.332629      7.247052
  C      -7.389743     -2.937556      6.721988
  O      -7.575162     -2.018709      7.522484
  C      -7.260044     -2.683282      5.233147
  C      -7.043471     -1.240262      4.864508
  C      -8.077945     -0.446701      4.349855
  C      -7.757414      0.854881      3.965141
  N      -6.542710      1.398874      4.056677
  C      -5.529777      0.659995      4.593496
  C      -5.776379     -0.683741      4.996931
  C      -7.117720     -4.478210      8.633660
  H     -10.431110      0.895657      6.016421
  H      -9.811629     -0.496325      6.951145
  H     -11.008943      0.629909      7.670971
  H      -7.779008     -0.119579      7.542112
  H      -5.624908     -0.432742      8.123726
  H      -3.469072      0.484539      9.007694
  H      -5.581301      6.743191      8.698425
  H      -7.051809      5.745914      8.717739
  H      -7.834231      4.970321      6.565202
  H      -7.279530      3.800050      4.421088
  H      -3.592076      5.510469      7.225370
  H      -7.438220      3.432661      8.542315
  H      -2.305981     -2.425027      8.811917
  H      -4.098713     -2.395513      8.767409
  H      -3.245348     -3.940040      8.921122
  H      -1.268248     -2.664997      6.892945
  H       0.329042     -2.571576      5.308728
  H       0.978826     -2.678500      2.902390
  H      -2.543141     -2.765391     -0.207385
  H      -4.297259     -3.124676     -0.327612
  H      -5.983560     -1.539672      0.593922
  H      -6.443644      0.700382      1.615816
  H      -1.755505     -0.691268      0.931361
  H      -3.752135     -3.454495      4.217925
  H      -6.256298     -7.349564     13.516603
  H      -5.552235     -5.762191     13.092343
  H      -7.313090     -5.925627     13.269472
  H      -6.890213     -4.848673     11.093812
  H      -6.795307     -7.854274      8.895708
  H      -7.104168     -7.641442      6.419039
  H      -8.171429     -3.080574      4.754466
  H      -6.433865     -3.303359      4.857520
  H      -9.089776     -0.834934      4.228270
  H      -8.534097      1.500306      3.536448
  H      -4.971493     -1.318101      5.361220
  H      -7.124388     -3.563834      9.231097
  N      -4.359244      4.037758      2.066224
  N      -5.238855      4.653520      1.283179
  H      -6.205060      4.615809      1.622849
  H      -4.954406      5.596197      1.006207
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704618309221
  N      -3.043469      4.196177      4.776031
  Mo     -3.814203      2.860553      3.276324
  N      -4.300634      1.256737      4.669090
  C      -3.267830      0.483253      5.345890
  C      -2.095193      1.344120      5.785415
  N      -1.489498      2.028138      4.649815
  C      -0.808896      3.280201      4.958004
  C      -1.798093      4.311869      5.494791
  C      -0.716094      1.170168      3.757841
  C      -0.933833      1.644164      2.317385
  N      -2.346384      1.824585      2.106128
  H      -1.349419      5.318326      5.395881
  H      -1.959393      4.151681      6.577931
  H      -0.369404      3.649748      4.020126
  H       0.023315      3.141971      5.679219
  H      -0.493060      0.923241      1.609250
  H      -0.420181      2.604676      2.149119
  H      -1.093061      0.141852      3.847206
  H       0.359559      1.156889      4.027300
  H      -3.678325      0.013941      6.257104
  H      -2.907013     -0.352131      4.710952
  H      -2.461254      2.102581      6.490060
  H      -1.359003      0.714559      6.331095
  C     -10.138673      0.538530      7.044779
  C      -9.060202      1.477861      7.544646
  O      -9.290710      2.676715      7.729363
  N      -7.849090      0.877450      7.780479
  C      -6.674945      1.453783      8.282027
  C      -5.545818      0.623745      8.405435
  C      -4.344873      1.131776      8.888726
  C      -4.264509      2.470684      9.252994
  F      -3.059606      2.948462      9.658094
  C      -5.363279      3.329878      9.137412
  C      -5.261579      4.792717      9.449212
  O      -4.615779      5.214388     10.397102
  C      -5.978546      5.748124      8.480279
  C      -5.741606      5.322409      7.053648
  C      -6.798034      4.894413      6.230618
  C      -6.496514      4.234992      5.042011
  N      -5.240322      4.023496      4.649067
  C      -4.200278      4.535195      5.374562
  C      -4.429768      5.192548      6.603360
  C      -6.568653      2.800904      8.650753
  C      -3.255703     -2.979695      8.437183
  C      -3.289096     -3.159142      6.934369
  O      -4.317742     -3.491483      6.345533
  N      -2.092113     -2.927100      6.297258
  C      -1.784932     -3.009259      4.926343
  C      -0.447012     -2.785159      4.556382
  C      -0.065452     -2.827484      3.221113
  C      -1.028520     -3.071507      2.249936
  F      -0.613654     -3.115631      0.953369
  C      -2.369224     -3.294110      2.574149
  C      -3.471604     -3.539789      1.573753
  O      -4.374190     -4.316372      1.846105
  C      -3.499730     -2.700881      0.296070
  C      -3.814271     -1.276512      0.697829
  C      -5.154564     -0.872018      0.855538
  C      -5.415204      0.368553      1.427765
  N      -4.439676      1.186553      1.834343
  C      -3.129507      0.847409      1.616723
  C      -2.791837     -0.400190      1.042574
  C      -2.731572     -3.278316      3.930372
  C      -6.387890     -6.434295     12.930845
  C      -6.500218     -6.817079     11.467227
  O      -6.352003     -7.969086     11.064444
  N      -6.772847     -5.747298     10.640190
  C      -6.930646     -5.721055      9.243834
  C      -6.918734     -6.877540      8.439669
  C      -7.087778     -6.756944      7.063779
  C      -7.254479     -5.505351      6.484650
  F      -7.428531     -5.459630      5.139868
  C      -7.263100     -4.331043      7.250757
  C      -7.378999     -2.935921      6.725775
  O      -7.555868     -2.015351      7.526489
  C      -7.257776     -2.682532      5.236598
  C      -7.039841     -1.240430      4.867079
  C      -8.072834     -0.447188      4.349513
  C      -7.752246      0.855171      3.967599
  N      -6.537710      1.399150      4.061646
  C      -5.525298      0.659499      4.598947
  C      -5.773395     -0.683698      5.003418
  C      -7.107188     -4.476260      8.637349
  H     -10.484744      0.893451      6.064345
  H      -9.808296     -0.502888      6.954451
  H     -10.990214      0.594443      7.737233
  H      -7.775650     -0.119396      7.542708
  H      -5.616440     -0.421352      8.101326
  H      -3.457046      0.503346      8.970576
  H      -5.587539      6.752809      8.692985
  H      -7.056390      5.753009      8.708723
  H      -7.834237      4.975940      6.556744
  H      -7.276267      3.796332      4.419643
  H      -3.593435      5.521679      7.221343
  H      -7.443703      3.434220      8.544927
  H      -2.338752     -2.507908      8.813370
  H      -4.125170     -2.379352      8.734827
  H      -3.364534     -3.967720      8.908353
  H      -1.312076     -2.666818      6.893962
  H       0.302062     -2.578253      5.324087
  H       0.971727     -2.673455      2.923407
  H      -2.532457     -2.755283     -0.218450
  H      -4.285324     -3.115718     -0.347916
  H      -5.975993     -1.532449      0.579714
  H      -6.435473      0.703006      1.611336
  H      -1.747777     -0.688541      0.927519
  H      -3.769472     -3.457623      4.194811
  H      -6.260120     -7.344928     13.523711
  H      -5.521684     -5.775287     13.093073
  H      -7.285650     -5.898939     13.273098
  H      -6.867928     -4.843671     11.096913
  H      -6.779010     -7.851486      8.900805
  H      -7.091612     -7.639951      6.424343
  H      -8.172157     -3.078933      4.763033
  H      -6.434518     -3.304347      4.856140
  H      -9.084019     -0.836086      4.225057
  H      -8.528388      1.500967      3.538801
  H      -4.969352     -1.318551      5.368496
  H      -7.114393     -3.561704      9.234486
  N      -4.352548      4.034767      2.069300
  N      -5.240406      4.644270      1.290469
  H      -6.204512      4.598658      1.635142
  H      -4.964921      5.589537      1.013190
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704665280370
  N      -3.043351      4.193510      4.780599
  Mo     -3.811249      2.857913      3.279418
  N      -4.293401      1.250232      4.669472
  C      -3.257421      0.476129      5.339633
  C      -2.085360      1.336822      5.780984
  N      -1.484506      2.028985      4.647821
  C      -0.807880      3.282360      4.961173
  C      -1.800111      4.307925      5.503061
  C      -0.707299      1.177705      3.752290
  C      -0.928837      1.654864      2.313452
  N      -2.342466      1.829905      2.105545
  H      -1.353848      5.316283      5.412721
  H      -1.963422      4.139601      6.584811
  H      -0.371161      3.657513      4.024179
  H       0.025761      3.143867      5.680574
  H      -0.486533      0.937838      1.602374
  H      -0.419246      2.617952      2.147430
  H      -1.078958      0.147206      3.838782
  H       0.368522      1.169443      4.020964
  H      -3.664085      0.001366      6.249870
  H      -2.896966     -0.355679      4.700050
  H      -2.450725      2.090246      6.491416
  H      -1.345897      0.705553      6.320108
  C     -10.129806      0.524021      7.057745
  C      -9.054360      1.473739      7.544459
  O      -9.289499      2.673320      7.717538
  N      -7.842032      0.879839      7.789631
  C      -6.671955      1.464818      8.290286
  C      -5.538444      0.641321      8.416846
  C      -4.340589      1.156743      8.899679
  C      -4.268126      2.497418      9.259426
  F      -3.066402      2.983659      9.664022
  C      -5.371631      3.350039      9.141061
  C      -5.275836      4.814333      9.448790
  O      -4.630481      5.240369     10.395018
  C      -5.987744      5.765029      8.471480
  C      -5.746003      5.330056      7.048178
  C      -6.800548      4.898189      6.224970
  C      -6.496978      4.232615      5.040311
  N      -5.240156      4.019096      4.650763
  C      -4.201890      4.534007      5.376076
  C      -4.433179      5.197063      6.601474
  C      -6.574097      2.813345      8.655807
  C      -3.284059     -3.007723      8.407185
  C      -3.302182     -3.197124      6.905345
  O      -4.318846     -3.555752      6.311461
  N      -2.107274     -2.938233      6.275512
  C      -1.790195     -3.016516      4.906794
  C      -0.451203     -2.783853      4.545782
  C      -0.062051     -2.815844      3.212426
  C      -1.018163     -3.059470      2.234492
  F      -0.596966     -3.091901      0.939535
  C      -2.359026     -3.292013      2.549809
  C      -3.454857     -3.538214      1.542751
  O      -4.352400     -4.323801      1.806291
  C      -3.484475     -2.690291      0.271339
  C      -3.802076     -1.268636      0.681077
  C      -5.143272     -0.870027      0.845285
  C      -5.406789      0.366364      1.424866
  N      -4.433571      1.185578      1.834216
  C      -3.122930      0.852778      1.611340
  C      -2.781973     -0.389659      1.027232
  C      -2.729410     -3.285487      3.903962
  C      -6.407273     -6.439097     12.950607
  C      -6.522036     -6.821987     11.487249
  O      -6.385437     -7.975891     11.085687
  N      -6.783358     -5.750220     10.659041
  C      -6.938664     -5.723525      9.262354
  C      -6.930425     -6.880386      8.458507
  C      -7.096334     -6.759084      7.082360
  C      -7.256240     -5.506935      6.502480
  F      -7.426689     -5.461296      5.157206
  C      -7.260053     -4.332340      7.267934
  C      -7.365708     -2.936606      6.742431
  O      -7.528143     -2.013078      7.543042
  C      -7.254051     -2.685897      5.252455
  C      -7.033031     -1.245702      4.877748
  C      -8.066088     -0.453410      4.359106
  C      -7.745292      0.847354      3.971751
  N      -6.530431      1.390880      4.062659
  C      -5.517636      0.652646      4.601636
  C      -5.765846     -0.689407      5.010215
  C      -7.107454     -4.478159      8.654949
  H     -10.513929      0.891470      6.096559
  H      -9.784254     -0.509429      6.937782
  H     -10.959715      0.549436      7.778075
  H      -7.761631     -0.117277      7.555567
  H      -5.604312     -0.405185      8.115609
  H      -3.449363      0.533644      8.984315
  H      -5.597054      6.770666      8.680106
  H      -7.066569      5.771896      8.695134
  H      -7.837465      4.982066      6.548218
  H      -7.275741      3.791545      4.418447
  H      -3.597560      5.528972      7.218947
  H      -7.452402      3.441718      8.547013
  H      -2.349671     -2.583396      8.796429
  H      -4.123665     -2.357193      8.686564
  H      -3.457997     -3.983592      8.883177
  H      -1.335408     -2.666416      6.877569
  H       0.292551     -2.576942      5.318599
  H       0.975980     -2.653905      2.921897
  H      -2.516234     -2.739446     -0.242433
  H      -4.268132     -3.103317     -0.376021
  H      -5.963211     -1.531866      0.568381
  H      -6.427918      0.696189      1.612370
  H      -1.737130     -0.672242      0.905387
  H      -3.768116     -3.472393      4.160588
  H      -6.302138     -7.351350     13.545512
  H      -5.526041     -5.800578     13.113875
  H      -7.293115     -5.882285     13.289567
  H      -6.872127     -4.845821     11.115510
  H      -6.796125     -7.854833      8.920219
  H      -7.102698     -7.641973      6.442744
  H      -8.173655     -3.079596      4.786662
  H      -6.436745     -3.312380      4.866808
  H      -9.077637     -0.842414      4.237829
  H      -8.521683      1.492218      3.542055
  H      -4.961403     -1.323416      5.376573
  H      -7.110878     -3.563323      9.251743
  N      -4.353979      4.033749      2.075402
  N      -5.251683      4.639562      1.304665
  H      -6.212484      4.587928      1.657733
  H      -4.984112      5.587064      1.027409
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704699579268
  N      -3.047803      4.195285      4.778608
  Mo     -3.812137      2.855974      3.279602
  N      -4.285599      1.246849      4.670690
  C      -3.244790      0.475308      5.335669
  C      -2.074233      1.339063      5.775239
  N      -1.479647      2.036831      4.642168
  C      -0.809069      3.293577      4.956074
  C      -1.805528      4.312434      5.502292
  C      -0.699044      1.190964      3.744054
  C      -0.927403      1.666531      2.305706
  N      -2.342494      1.834183      2.102338
  H      -1.363571      5.323150      5.416605
  H      -1.968691      4.139149      6.583397
  H      -0.377573      3.672769      4.018213
  H       0.027662      3.158533      5.672518
  H      -0.483696      0.951635      1.593309
  H      -0.423208      2.632253      2.137999
  H      -1.063387      0.158018      3.831624
  H       0.377490      1.189836      4.010022
  H      -3.646625     -0.002310      6.246583
  H      -2.884071     -0.354457      4.693546
  H      -2.439811      2.088944      6.489324
  H      -1.330616      0.708805      6.309882
  C     -10.116429      0.496637      7.091517
  C      -9.047586      1.458905      7.568170
  O      -9.293411      2.656360      7.740588
  N      -7.827782      0.877031      7.805634
  C      -6.659426      1.473411      8.296902
  C      -5.517793      0.659877      8.415491
  C      -4.320997      1.185371      8.889793
  C      -4.257899      2.526925      9.248386
  F      -3.057457      3.024165      9.643793
  C      -5.369384      3.369871      9.136942
  C      -5.281979      4.835529      9.441170
  O      -4.639129      5.267151     10.386592
  C      -5.997285      5.779527      8.460030
  C      -5.753620      5.337875      7.038952
  C      -6.806910      4.899181      6.217786
  C      -6.501616      4.228030      5.036571
  N      -5.244051      4.014474      4.649251
  C      -4.207385      4.535750      5.372121
  C      -4.440312      5.205438      6.593505
  C      -6.570857      2.823013      8.660680
  C      -3.268580     -3.016454      8.387426
  C      -3.281073     -3.219219      6.886924
  O      -4.290493     -3.598077      6.293291
  N      -2.089981     -2.942893      6.257437
  C      -1.772633     -3.015950      4.888803
  C      -0.436110     -2.770019      4.527218
  C      -0.048368     -2.793566      3.193277
  C      -1.003577     -3.042058      2.215807
  F      -0.584239     -3.066975      0.920074
  C      -2.342166     -3.286707      2.531782
  C      -3.436293     -3.536909      1.524796
  O      -4.331537     -4.325302      1.788251
  C      -3.472263     -2.684709      0.256490
  C      -3.793538     -1.265852      0.672741
  C      -5.135816     -0.873690      0.843563
  C      -5.402642      0.360025      1.427246
  N      -4.431523      1.182387      1.834812
  C      -3.120077      0.855218      1.607339
  C      -2.775766     -0.383972      1.018105
  C      -2.711100     -3.288860      3.886368
  C      -6.469158     -6.463821     12.967828
  C      -6.583096     -6.843049     11.503498
  O      -6.455501     -7.997392     11.100543
  N      -6.827433     -5.766949     10.675471
  C      -6.972671     -5.736001      9.277785
  C      -6.972982     -6.891595      8.471970
  C      -7.128883     -6.765990      7.095092
  C      -7.270901     -5.511238      6.516429
  F      -7.432923     -5.461568      5.170441
  C      -7.264722     -4.337800      7.283617
  C      -7.352641     -2.940113      6.759848
  O      -7.499111     -2.015206      7.562368
  C      -7.247967     -2.689419      5.269566
  C      -7.024482     -1.250050      4.892483
  C      -8.058901     -0.457829      4.376233
  C      -7.738561      0.841574      3.983962
  N      -6.523177      1.384211      4.069111
  C      -5.508766      0.647048      4.606517
  C      -5.755896     -0.694714      5.018115
  C      -7.122374     -4.487662      8.671378
  H     -10.527265      0.867326      6.143062
  H      -9.754662     -0.529139      6.953106
  H     -10.931307      0.497856      7.829392
  H      -7.738971     -0.119359      7.572169
  H      -5.577843     -0.387383      8.115205
  H      -3.424040      0.569870      8.968342
  H      -5.610299      6.787487      8.664394
  H      -7.076266      5.783170      8.683101
  H      -7.844102      4.982303      6.540557
  H      -7.279070      3.782193      4.416535
  H      -3.605257      5.542339      7.209075
  H      -7.454920      3.444162      8.556907
  H      -2.322552     -2.621526      8.779339
  H      -4.084729     -2.330985      8.653759
  H      -3.483584     -3.979717      8.871482
  H      -1.322299     -2.660890      6.860205
  H       0.306768     -2.558690      5.299675
  H       0.987879     -2.621390      2.902290
  H      -2.504222     -2.728047     -0.258322
  H      -4.255061     -3.098366     -0.391084
  H      -5.954056     -1.538068      0.567869
  H      -6.424649      0.685193      1.618975
  H      -1.730240     -0.661704      0.890851
  H      -3.747924     -3.486510      4.143410
  H      -6.386931     -7.378644     13.562547
  H      -5.574601     -5.845318     13.136053
  H      -7.344085     -5.887700     13.302781
  H      -6.908536     -4.862465     11.133104
  H      -6.853245     -7.868340      8.932828
  H      -7.141479     -7.647504      6.453631
  H      -8.172264     -3.079346      4.809684
  H      -6.436617     -3.319811      4.878683
  H      -9.071122     -0.846621      4.259498
  H      -8.515936      1.485736      3.554857
  H      -4.949830     -1.328217      5.382480
  H      -7.118476     -3.573637      9.269504
  N      -4.360298      4.030754      2.076242
  N      -5.264478      4.631079      1.308423
  H      -6.223383      4.575864      1.666493
  H      -5.002531      5.579495      1.028547
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704748198790
  N      -3.056550      4.198571      4.781750
  Mo     -3.813567      2.857069      3.282870
  N      -4.277076      1.244274      4.670939
  C      -3.231391      0.475375      5.330889
  C      -2.064282      1.343259      5.771467
  N      -1.475442      2.048617      4.640037
  C      -0.813296      3.309588      4.955512
  C      -1.815562      4.319362      5.507179
  C      -0.690590      1.210099      3.738433
  C      -0.925132      1.685084      2.300994
  N      -2.341545      1.844707      2.101139
  H      -1.379262      5.333081      5.427251
  H      -1.978750      4.140004      6.587390
  H      -0.388157      3.694434      4.016987
  H       0.027118      3.178977      5.668383
  H      -0.478917      0.973170      1.587159
  H      -0.426851      2.653899      2.132676
  H      -1.046738      0.174345      3.825960
  H       0.386560      1.216186      4.002062
  H      -3.630431     -0.006815      6.240785
  H      -2.868512     -0.350882      4.685174
  H      -2.432442      2.087963      6.489524
  H      -1.316883      0.714233      6.302469
  C     -10.085174      0.465477      7.117918
  C      -9.027841      1.441819      7.591953
  O      -9.287621      2.635943      7.766303
  N      -7.799683      0.875263      7.823639
  C      -6.637177      1.487017      8.309763
  C      -5.485173      0.687725      8.427410
  C      -4.293824      1.228395      8.898181
  C      -4.246806      2.571819      9.252781
  F      -3.051618      3.085323      9.644149
  C      -5.368452      3.400617      9.140888
  C      -5.296397      4.868624      9.438293
  O      -4.663560      5.310472     10.385714
  C      -6.014988      5.800221      8.448299
  C      -5.767795      5.346435      7.031581
  C      -6.818839      4.897576      6.213021
  C      -6.510463      4.220235      5.035837
  N      -5.251475      4.007673      4.651722
  C      -4.217235      4.537522      5.372411
  C      -4.453489      5.214994      6.588725
  C      -6.564442      2.838732      8.668706
  C      -3.289767     -3.055955      8.354051
  C      -3.289719     -3.265332      6.853990
  O      -4.291794     -3.652165      6.253327
  N      -2.096286     -2.980025      6.232375
  C      -1.774154     -3.037095      4.864192
  C      -0.437612     -2.781764      4.509178
  C      -0.046031     -2.791485      3.176099
  C      -0.997388     -3.034905      2.193802
  F      -0.573684     -3.049583      0.899325
  C      -2.336702     -3.285896      2.503118
  C      -3.425971     -3.527218      1.490361
  O      -4.324082     -4.316289      1.743069
  C      -3.456454     -2.666296      0.227419
  C      -3.781434     -1.251703      0.654586
  C      -5.125231     -0.867510      0.832158
  C      -5.396619      0.361147      1.424542
  N      -4.428119      1.185602      1.833285
  C      -3.115011      0.864969      1.602108
  C      -2.766327     -0.368504      1.003727
  C      -2.709589     -3.302599      3.856759
  C      -6.528348     -6.469629     12.995621
  C      -6.635961     -6.850002     11.531153
  O      -6.514842     -8.005837     11.130982
  N      -6.865778     -5.773359     10.699357
  C      -6.997652     -5.743232      9.300369
  C      -7.004400     -6.900200      8.496488
  C      -7.146646     -6.775224      7.118106
  C      -7.269286     -5.520048      6.536163
  F      -7.418422     -5.470620      5.189029
  C      -7.255147     -4.345232      7.301267
  C      -7.323261     -2.947578      6.774227
  O      -7.448531     -2.018676      7.576139
  C      -7.226169     -2.701340      5.282716
  C      -7.005745     -1.262715      4.900340
  C      -8.044088     -0.474166      4.385930
  C      -7.728271      0.824895      3.988321
  N      -6.514597      1.371108      4.069250
  C      -5.496876      0.638424      4.606182
  C      -5.737727     -0.704255      5.018252
  C      -7.127072     -4.494172      8.690620
  H     -10.525025      0.844001      6.186270
  H      -9.701583     -0.548523      6.952563
  H     -10.884136      0.431769      7.872441
  H      -7.699068     -0.120416      7.592656
  H      -5.534896     -0.360857      8.128994
  H      -3.389692      0.623600      8.976069
  H      -5.633292      6.811837      8.644545
  H      -7.094302      5.799885      8.670146
  H      -7.856601      4.979748      6.534671
  H      -7.285719      3.768434      4.417410
  H      -3.619689      5.559279      7.201945
  H      -7.455710      3.449758      8.564159
  H      -2.324616     -2.726274      8.759441
  H      -4.056026     -2.307924      8.601599
  H      -3.585804     -3.996288      8.839026
  H      -1.333956     -2.697872      6.841791
  H       0.302390     -2.574567      5.285460
  H       0.990501     -2.613088      2.889827
  H      -2.485191     -2.703305     -0.281589
  H      -4.234972     -3.076338     -0.427052
  H      -5.941320     -1.533931      0.555133
  H      -6.419750      0.680248      1.621622
  H      -1.720053     -0.641476      0.872029
  H      -3.746201     -3.506318      4.110097
  H      -6.475131     -7.384578     13.593583
  H      -5.619080     -5.874715     13.170357
  H      -7.390673     -5.869539     13.320873
  H      -6.942507     -4.867522     11.154986
  H      -6.900237     -7.877512      8.959978
  H      -7.163459     -7.657424      6.477601
  H      -8.153404     -3.092013      4.829335
  H      -6.417853     -3.333494      4.889289
  H      -9.055839     -0.865731      4.274090
  H      -8.508540      1.465183      3.558635
  H      -4.927612     -1.334187      5.379759
  H      -7.117410     -3.578896      9.286819
  N      -4.366940      4.033503      2.082139
  N      -5.276812      4.628533      1.316612
  H      -6.234300      4.569024      1.677982
  H      -5.020496      5.578117      1.035393
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704775809455
  N      -3.061302      4.196946      4.780523
  Mo     -3.815590      2.853692      3.282550
  N      -4.271951      1.238640      4.669763
  C      -3.223195      0.471808      5.327628
  C      -2.058221      1.343301      5.766876
  N      -1.473179      2.051637      4.635352
  C      -0.815445      3.314886      4.950979
  C      -1.820452      4.319945      5.505944
  C      -0.687265      1.216494      3.731576
  C      -0.925644      1.691737      2.294917
  N      -2.342777      1.847094      2.097536
  H      -1.387187      5.335171      5.428297
  H      -1.982841      4.137635      6.585797
  H      -0.394045      3.702524      4.011894
  H       0.027079      3.186599      5.661727
  H      -0.478276      0.981519      1.580124
  H      -0.430612      2.662216      2.126455
  H      -1.039658      0.179415      3.818945
  H       0.390314      1.226036      3.993337
  H      -3.620100     -0.012320      6.237599
  H      -2.858338     -0.352705      4.680508
  H      -2.427768      2.085847      6.486393
  H      -1.308160      0.716102      6.296225
  C     -10.061089      0.441551      7.142389
  C      -9.009390      1.426656      7.610668
  O      -9.279632      2.617300      7.792528
  N      -7.774048      0.871251      7.832611
  C      -6.615063      1.492843      8.315083
  C      -5.455708      0.703729      8.429411
  C      -4.267749      1.254891      8.896718
  C      -4.231237      2.598653      9.250805
  F      -3.039268      3.122537      9.638407
  C      -5.359865      3.417726      9.140665
  C      -5.298711      4.887136      9.433850
  O      -4.672401      5.336483     10.382025
  C      -6.022927      5.809669      8.439649
  C      -5.775024      5.349835      7.024985
  C      -6.825176      4.894629      6.208763
  C      -6.515321      4.212491      5.034694
  N      -5.255842      4.000521      4.651795
  C      -4.222686      4.535987      5.369902
  C      -4.460493      5.219017      6.582820
  C      -6.552396      2.845607      8.672456
  C      -3.290417     -3.055386      8.343201
  C      -3.285110     -3.271904      6.844378
  O      -4.281479     -3.672840      6.243641
  N      -2.094233     -2.974270      6.222734
  C      -1.771427     -3.025482      4.854355
  C      -0.437134     -2.757173      4.501053
  C      -0.043617     -2.763248      3.168482
  C      -0.991440     -3.015635      2.185097
  F      -0.564648     -3.028350      0.891625
  C      -2.329408     -3.277556      2.492464
  C      -3.415797     -3.523721      1.477395
  O      -4.309252     -4.319362      1.725437
  C      -3.447570     -2.661592      0.214794
  C      -3.776268     -1.248679      0.644947
  C      -5.120933     -0.869715      0.827382
  C      -5.394968      0.356629      1.423677
  N      -4.427801      1.183340      1.831334
  C      -3.114330      0.867048      1.596349
  C      -2.763262     -0.363139      0.993305
  C      -2.703702     -3.298623      3.845700
  C      -6.577951     -6.487405     13.007118
  C      -6.680631     -6.865313     11.541693
  O      -6.567474     -8.021783     11.141109
  N      -6.900066     -5.786470     10.709917
  C      -7.023079     -5.754119      9.310276
  C      -7.039786     -6.910615      8.506068
  C      -7.172891     -6.783678      7.126950
  C      -7.278008     -5.526961      6.544839
  F      -7.418664     -5.475646      5.196985
  C      -7.254432     -4.352343      7.310576
  C      -7.307118     -2.953776      6.783702
  O      -7.412860     -2.023341      7.586555
  C      -7.218533     -2.708801      5.291417
  C      -6.998323     -1.270939      4.906579
  C      -8.038891     -0.482389      4.396674
  C      -7.724386      0.815904      3.995908
  N      -6.510571      1.362235      4.072574
  C      -5.491049      0.630522      4.607019
  C      -5.729624     -0.712845      5.018590
  C      -7.134230     -4.503267      8.700470
  H     -10.519836      0.824114      6.221578
  H      -9.665922     -0.564918      6.960683
  H     -10.848589      0.388757      7.907922
  H      -7.666692     -0.123754      7.601574
  H      -5.496801     -0.345185      8.131538
  H      -3.358296      0.657881      8.972087
  H      -5.646412      6.824286      8.630366
  H      -7.102033      5.804776      8.662603
  H      -7.862998      4.976101      6.530390
  H      -7.289441      3.756107      4.418177
  H      -3.627301      5.568409      7.194024
  H      -7.448783      3.449353      8.569745
  H      -2.317977     -2.755756      8.754668
  H      -4.031728     -2.278667      8.579492
  H      -3.623632     -3.981783      8.829997
  H      -1.335895     -2.682021      6.832302
  H       0.299800     -2.543144      5.278383
  H       0.991576     -2.575428      2.883425
  H      -2.476121     -2.694997     -0.293813
  H      -4.225249     -3.072596     -0.440107
  H      -5.935417     -1.538694      0.551667
  H      -6.418445      0.671480      1.625316
  H      -1.716558     -0.632792      0.858842
  H      -3.738592     -3.511929      4.097828
  H      -6.547568     -7.403282     13.605175
  H      -5.658049     -5.911231     13.188985
  H      -7.430175     -5.869683     13.325829
  H      -6.971394     -4.880272     11.165685
  H      -6.949691     -7.889253      8.969718
  H      -7.196173     -7.665423      6.486043
  H      -8.148772     -3.098161      4.843179
  H      -6.413428     -3.343142      4.894879
  H      -9.051174     -0.873729      4.289449
  H      -8.506011      1.455466      3.567633
  H      -4.917507     -1.342719      5.375417
  H      -7.117134     -3.588439      9.297084
  N      -4.372473      4.030742      2.083265
  N      -5.284490      4.623246      1.318466
  H      -6.241084      4.564378      1.682162
  H      -5.029082      5.572014      1.033796
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704799206667
  N      -3.066842      4.197050      4.781225
  Mo     -3.818808      2.853336      3.282730
  N      -4.270118      1.235407      4.668288
  C      -3.219748      0.470229      5.326186
  C      -2.057459      1.345177      5.765481
  N      -1.473899      2.054754      4.634171
  C      -0.819236      3.319435      4.949893
  C      -1.825823      4.322161      5.506020
  C      -0.687620      1.221576      3.729381
  C      -0.927634      1.697004      2.292991
  N      -2.344990      1.850101      2.096387
  H      -1.394364      5.338142      5.428228
  H      -1.987377      4.139127      6.585850
  H      -0.399430      3.708512      4.010696
  H       0.024067      3.192655      5.660012
  H      -0.479288      0.987414      1.578183
  H      -0.434263      2.668299      2.124442
  H      -1.038200      0.183650      3.816377
  H       0.390181      1.232976      3.990168
  H      -3.616017     -0.015954      6.235390
  H      -2.851791     -0.351987      4.678332
  H      -2.429664      2.086546      6.484795
  H      -1.305928      0.720186      6.295316
  C     -10.045184      0.428216      7.157628
  C      -8.998283      1.416330      7.629771
  O      -9.276564      2.603055      7.824837
  N      -7.756081      0.869692      7.836647
  C      -6.599757      1.496762      8.318854
  C      -5.435653      0.714472      8.430473
  C      -4.250297      1.272237      8.896943
  C      -4.220658      2.615561      9.252557
  F      -3.031256      3.145563      9.639600
  C      -5.353637      3.428432      9.143320
  C      -5.300815      4.898864      9.433615
  O      -4.679268      5.354431     10.381825
  C      -6.030360      5.814089      8.436358
  C      -5.782644      5.351569      7.022617
  C      -6.832011      4.892077      6.207711
  C      -6.520698      4.207423      5.035567
  N      -5.260956      3.996694      4.653042
  C      -4.228578      4.535774      5.369797
  C      -4.468078      5.222247      6.580456
  C      -6.543557      2.849797      8.676895
  C      -3.282154     -3.046268      8.335984
  C      -3.275201     -3.270872      6.838928
  O      -4.272074     -3.670534      6.238511
  N      -2.084264     -2.975536      6.215658
  C      -1.763960     -3.025368      4.846597
  C      -0.430881     -2.754456      4.491658
  C      -0.038761     -2.760285      3.158668
  C      -0.987423     -3.014192      2.176449
  F      -0.560791     -3.026350      0.882926
  C      -2.324866     -3.277827      2.485348
  C      -3.413345     -3.522599      1.471110
  O      -4.307401     -4.317377      1.718842
  C      -3.444731     -2.658415      0.209347
  C      -3.774891     -1.245821      0.640980
  C      -5.120036     -0.868484      0.824059
  C      -5.395541      0.357118      1.421551
  N      -4.429093      1.184983      1.829184
  C      -3.115457      0.870355      1.593231
  C      -2.763094     -0.358769      0.988911
  C      -2.696890     -3.300816      3.838907
  C      -6.611601     -6.496560     13.013821
  C      -6.712694     -6.874129     11.548191
  O      -6.597527     -8.030352     11.147251
  N      -6.928193     -5.794743     10.716269
  C      -7.042000     -5.761437      9.315936
  C      -7.065804     -6.917880      8.512191
  C      -7.189806     -6.790339      7.132251
  C      -7.280711     -5.532793      6.549216
  F      -7.412469     -5.481252      5.200423
  C      -7.251621     -4.357900      7.315011
  C      -7.293151     -2.958724      6.787983
  O      -7.385561     -2.027278      7.590818
  C      -7.211022     -2.715098      5.294822
  C      -6.992915     -1.277692      4.908274
  C      -8.035539     -0.490391      4.400815
  C      -7.723359      0.808044      3.999187
  N      -6.510059      1.355981      4.074325
  C      -5.488846      0.625619      4.607070
  C      -5.724759     -0.718313      5.017997
  C      -7.138352     -4.509712      8.705383
  H     -10.501041      0.811087      6.235135
  H      -9.645691     -0.576103      6.975467
  H     -10.835908      0.372405      7.919520
  H      -7.644296     -0.123750      7.600791
  H      -5.469995     -0.334095      8.131717
  H      -3.337230      0.680308      8.970480
  H      -5.658771      6.831353      8.622690
  H      -7.109043      5.804947      8.661329
  H      -7.869838      4.972521      6.529416
  H      -7.293830      3.747546      4.420353
  H      -3.635609      5.575672      7.190394
  H      -7.443248      3.448748      8.576318
  H      -2.306801     -2.756977      8.748334
  H      -4.012921     -2.256977      8.563867
  H      -3.628800     -3.965033      8.827336
  H      -1.325818     -2.679328      6.823231
  H       0.306184     -2.538555      5.268351
  H       0.995546     -2.570328      2.871953
  H      -2.474274     -2.691649     -0.300828
  H      -4.223912     -3.068296     -0.444868
  H      -5.933553     -1.538577      0.548015
  H      -6.419123      0.670250      1.624366
  H      -1.716079     -0.627117      0.854600
  H      -3.731041     -3.515549      4.092082
  H      -6.594892     -7.412256     13.612541
  H      -5.685202     -5.931916     13.199109
  H      -7.457068     -5.867655     13.328514
  H      -6.997527     -4.888131     11.171520
  H      -6.987298     -7.897180      8.976510
  H      -7.217313     -7.672178      6.491730
  H      -8.142167     -3.105250      4.849419
  H      -6.406132     -3.349637      4.897115
  H      -9.047606     -0.882692      4.295752
  H      -8.506280      1.446365      3.571483
  H      -4.910838     -1.347743      5.371205
  H      -7.116473     -3.595146      9.302117
  N      -4.375455      4.031244      2.083889
  N      -5.283564      4.622691      1.313996
  H      -6.241705      4.566470      1.673863
  H      -5.025515      5.570042      1.027041
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704814983166
  N      -3.070380      4.198796      4.780050
  Mo     -3.820584      2.852876      3.282564
  N      -4.267743      1.233272      4.667639
  C      -3.215963      0.470966      5.327206
  C      -2.056189      1.349925      5.765443
  N      -1.474126      2.059001      4.633103
  C      -0.821282      3.324888      4.947610
  C      -1.828753      4.327167      5.503089
  C      -0.687226      1.226516      3.728502
  C      -0.928482      1.700583      2.291763
  N      -2.346112      1.851734      2.095870
  H      -1.398798      5.343569      5.422800
  H      -1.988809      4.145649      6.583431
  H      -0.401965      3.713619      4.008046
  H       0.022199      3.199709      5.657891
  H      -0.479434      0.990703      1.577679
  H      -0.436370      2.672327      2.122152
  H      -1.036286      0.188247      3.815907
  H       0.390707      1.239762      3.988663
  H      -3.611322     -0.015615      6.236550
  H      -2.845527     -0.350619      4.680045
  H      -2.431305      2.091715      6.482868
  H      -1.303070      0.728218      6.297004
  C     -10.033673      0.416648      7.170352
  C      -8.989448      1.409087      7.638987
  O      -9.273334      2.594182      7.836280
  N      -7.742857      0.869510      7.838388
  C      -6.588886      1.501237      8.320311
  C      -5.422133      0.723168      8.431593
  C      -4.238407      1.284905      8.897427
  C      -4.213020      2.628077      9.253576
  F      -3.025565      3.161999      9.641018
  C      -5.348683      3.437247      9.144297
  C      -5.301112      4.908409      9.432664
  O      -4.682474      5.367967     10.380610
  C      -6.033556      5.819200      8.433173
  C      -5.786712      5.354950      7.020086
  C      -6.835793      4.891481      6.207000
  C      -6.523874      4.204507      5.036447
  N      -5.264164      3.994610      4.653707
  C      -4.232073      4.537219      5.368490
  C      -4.472321      5.227161      6.576970
  C      -6.536755      2.854633      8.678012
  C      -3.283573     -3.054593      8.327770
  C      -3.271988     -3.280879      6.831287
  O      -4.265421     -3.688313      6.230045
  N      -2.082380     -2.977927      6.209031
  C      -1.761088     -3.025055      4.839982
  C      -0.428661     -2.749943      4.485991
  C      -0.036136     -2.751354      3.153046
  C      -0.983821     -3.005397      2.169772
  F      -0.556827     -3.011495      0.876278
  C      -2.320266     -3.274071      2.477847
  C      -3.408986     -3.519950      1.463514
  O      -4.301516     -4.316144      1.711370
  C      -3.441925     -2.654790      0.202673
  C      -3.773709     -1.243201      0.636014
  C      -5.119141     -0.867150      0.819838
  C      -5.395481      0.357241      1.419311
  N      -4.429622      1.185277      1.828245
  C      -3.115814      0.872316      1.591086
  C      -2.762676     -0.355657      0.984993
  C      -2.692344     -3.301315      3.831110
  C      -6.638931     -6.504168     13.021105
  C      -6.737763     -6.881276     11.555194
  O      -6.627863     -8.038199     11.154687
  N      -6.946974     -5.801007     10.722941
  C      -7.054392     -5.766899      9.322067
  C      -7.082835     -6.923127      8.518275
  C      -7.200014     -6.794696      7.137854
  C      -7.280295     -5.536493      6.554462
  F      -7.404832     -5.484749      5.204971
  C      -7.247132     -4.361725      7.320458
  C      -7.278886     -2.961973      6.793879
  O      -7.359221     -2.029698      7.596866
  C      -7.204468     -2.719476      5.300132
  C      -6.987652     -1.282602      4.911950
  C      -8.031477     -0.496859      4.404722
  C      -7.721268      0.801672      4.002198
  N      -6.508359      1.350923      4.076004
  C      -5.485826      0.621830      4.608061
  C      -5.720002     -0.721829      5.020551
  C      -7.139889     -4.514598      8.711155
  H     -10.495307      0.800191      6.250798
  H      -9.631435     -0.585779      6.984361
  H     -10.820845      0.356975      7.935596
  H      -7.627054     -0.123126      7.601027
  H      -5.452619     -0.325474      8.133128
  H      -3.323198      0.696019      8.970362
  H      -5.664716      6.838094      8.616349
  H      -7.111866      5.808046      8.660060
  H      -7.873490      4.970620      6.529407
  H      -7.296581      3.741343      4.423081
  H      -3.640124      5.584066      7.185331
  H      -7.438372      3.450662      8.578134
  H      -2.306206     -2.782933      8.747057
  H      -4.001038     -2.251258      8.549259
  H      -3.650764     -3.965947      8.817850
  H      -1.326289     -2.675318      6.816420
  H       0.307406     -2.534039      5.263683
  H       0.997566     -2.557483      2.866837
  H      -2.472660     -2.687338     -0.309761
  H      -4.222204     -3.064544     -0.450548
  H      -5.931927     -1.537533      0.542397
  H      -6.419233      0.669368      1.622597
  H      -1.715363     -0.623038      0.850719
  H      -3.726033     -3.519192      4.083219
  H      -6.644037     -7.419320     13.620912
  H      -5.702294     -5.958372     13.211351
  H      -7.473270     -5.857829     13.330031
  H      -7.012899     -4.893964     11.177808
  H      -7.013015     -7.902980      8.982775
  H      -7.230584     -7.676434      6.497369
  H      -8.136660     -3.110542      4.858104
  H      -6.400068     -3.354028      4.901009
  H      -9.043242     -0.890270      4.300799
  H      -8.505182      1.438845      3.574618
  H      -4.905040     -1.350806      5.372117
  H      -7.114573     -3.600374      9.308321
  N      -4.379246      4.029679      2.083424
  N      -5.286593      4.618160      1.310652
  H      -6.245533      4.560731      1.668294
  H      -5.029851      5.565413      1.022047
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704834741884
  N      -3.075589      4.201369      4.776309
  Mo     -3.825255      2.853730      3.279618
  N      -4.264172      1.230147      4.663127
  C      -3.209777      0.471881      5.323308
  C      -2.053017      1.356093      5.759696
  N      -1.474548      2.065894      4.625978
  C      -0.823861      3.333158      4.939376
  C      -1.832263      4.334469      5.495387
  C      -0.687279      1.235546      3.719996
  C      -0.931951      1.709203      2.283533
  N      -2.350237      1.857200      2.090200
  H      -1.404800      5.351601      5.411334
  H      -1.988864      4.154915      6.576611
  H      -0.405721      3.722148      3.999396
  H       0.020275      3.209687      5.649256
  H      -0.482482      0.999932      1.569088
  H      -0.442179      2.681957      2.112911
  H      -1.033876      0.196648      3.807188
  H       0.391124      1.251232      3.978173
  H      -3.602626     -0.015598      6.233164
  H      -2.837018     -0.348961      4.676362
  H      -2.431466      2.097807      6.475535
  H      -1.296908      0.738662      6.292173
  C     -10.016416      0.401704      7.185682
  C      -8.974770      1.397985      7.651877
  O      -9.264484      2.580870      7.854283
  N      -7.724086      0.865242      7.842565
  C      -6.572932      1.500915      8.325238
  C      -5.404496      0.726113      8.439643
  C      -4.222693      1.291634      8.905975
  C      -4.201044      2.635410      9.260165
  F      -3.016028      3.173027      9.649755
  C      -5.338757      3.441553      9.147957
  C      -5.296575      4.913431      9.434040
  O      -4.677977      5.377471     10.379661
  C      -6.033995      5.819504      8.433672
  C      -5.790172      5.353755      7.020850
  C      -6.839761      4.885402      6.211241
  C      -6.528352      4.197945      5.040842
  N      -5.269083      3.991055      4.655332
  C      -4.236603      4.537701      5.366888
  C      -4.476608      5.229744      6.574129
  C      -6.524503      2.855086      8.680383
  C      -3.280559     -3.054449      8.321796
  C      -3.266533     -3.284073      6.825997
  O      -4.257278     -3.699355      6.225227
  N      -2.078832     -2.974408      6.203937
  C      -1.757169     -3.019394      4.834850
  C      -0.425250     -2.741018      4.481061
  C      -0.032996     -2.738568      3.148089
  C      -0.980141     -2.992624      2.164140
  F      -0.553504     -2.993447      0.870498
  C      -2.315448     -3.265710      2.471953
  C      -3.404643     -3.514243      1.458241
  O      -4.295640     -4.311204      1.708619
  C      -3.440377     -2.650173      0.196982
  C      -3.774294     -1.239106      0.629623
  C      -5.120141     -0.864988      0.814574
  C      -5.397721      0.358445      1.414983
  N      -4.432886      1.187634      1.824117
  C      -3.118904      0.877324      1.584839
  C      -2.764430     -0.349921      0.978043
  C      -2.687241     -3.295933      3.825211
  C      -6.687928     -6.510739     13.031963
  C      -6.778504     -6.887892     11.565537
  O      -6.668907     -8.045236     11.166016
  N      -6.980120     -5.807432     10.731802
  C      -7.073568     -5.773229      9.329813
  C      -7.102689     -6.929659      8.526368
  C      -7.206567     -6.800952      7.144961
  C      -7.273991     -5.542523      6.560275
  F      -7.385638     -5.491510      5.209611
  C      -7.240158     -4.367623      7.325892
  C      -7.261108     -2.967501      6.799380
  O      -7.329148     -2.034362      7.602466
  C      -7.193808     -2.726539      5.304970
  C      -6.979190     -1.290141      4.914312
  C      -8.024616     -0.507154      4.406097
  C      -7.717299      0.791526      4.001941
  N      -6.505336      1.343185      4.074440
  C      -5.480998      0.616323      4.606262
  C      -5.712476     -0.726872      5.021455
  C      -7.145313     -4.520851      8.717446
  H     -10.470445      0.778304      6.259345
  H      -9.615191     -0.603200      7.010684
  H     -10.809250      0.351342      7.945546
  H      -7.604717     -0.126725      7.604455
  H      -5.431476     -0.323494      8.143769
  H      -3.306114      0.705164      8.981534
  H      -5.668199      6.840215      8.613138
  H      -7.111475      5.805806      8.664572
  H      -7.876903      4.961670      6.536233
  H      -7.301158      3.731409      4.430069
  H      -3.644170      5.590864      7.179753
  H      -7.427610      3.448605      8.578774
  H      -2.304041     -2.782968      8.743073
  H      -3.997864     -2.249917      8.539548
  H      -3.648873     -3.964469      8.813542
  H      -1.324542     -2.665527      6.810524
  H       0.310413     -2.525741      5.259368
  H       1.000169     -2.541834      2.861914
  H      -2.472639     -2.682529     -0.318311
  H      -4.221830     -3.061415     -0.454016
  H      -5.931850     -1.536557      0.536928
  H      -6.421800      0.669019      1.619180
  H      -1.716689     -0.615250      0.842951
  H      -3.720619     -3.516721      4.076572
  H      -6.722991     -7.424425     13.633132
  H      -5.739437     -5.989416     13.232025
  H      -7.508593     -5.842431     13.330496
  H      -7.045935     -4.899907     11.185653
  H      -7.043797     -7.909835      8.991682
  H      -7.237236     -7.682909      6.504810
  H      -8.126156     -3.119990      4.865781
  H      -6.388970     -3.360512      4.905431
  H      -9.035732     -0.902640      4.303191
  H      -8.502558      1.426887      3.574150
  H      -4.896435     -1.354373      5.373286
  H      -7.119557     -3.606643      9.314692
  N      -4.387663      4.029375      2.081425
  N      -5.291878      4.614927      1.303133
  H      -6.252850      4.555857      1.655134
  H      -5.035720      5.562259      1.014140
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704862294522
  N      -3.087023      4.210194      4.768696
  Mo     -3.834210      2.857337      3.274881
  N      -4.256131      1.227720      4.656933
  C      -3.195426      0.477821      5.315932
  C      -2.044246      1.371492      5.748519
  N      -1.474687      2.084982      4.612674
  C      -0.829670      3.355625      4.924919
  C      -1.841725      4.352908      5.482207
  C      -0.684719      1.260196      3.704017
  C      -0.937017      1.732733      2.268295
  N      -2.356848      1.871891      2.080182
  H      -1.420380      5.372197      5.393554
  H      -1.993026      4.175366      6.564596
  H      -0.414255      3.746239      3.984421
  H       0.015759      3.236095      5.633931
  H      -0.485745      1.026002      1.552476
  H      -0.453725      2.708453      2.096076
  H      -1.024591      0.219140      3.791329
  H       0.394377      1.282715      3.958688
  H      -3.581756     -0.011534      6.227590
  H      -2.819413     -0.341531      4.669041
  H      -2.427919      2.111512      6.463452
  H      -1.281488      0.761539      6.280135
  C      -9.981720      0.365614      7.225380
  C      -8.947587      1.373548      7.683494
  O      -9.250667      2.552354      7.890388
  N      -7.688168      0.857154      7.858065
  C      -6.541578      1.504946      8.334613
  C      -5.365702      0.741199      8.444891
  C      -4.186733      1.317864      8.904582
  C      -4.175676      2.662507      9.256500
  F      -2.994267      3.212069      9.639877
  C      -5.321298      3.458243      9.147947
  C      -5.291471      4.931233      9.430160
  O      -4.672452      5.403824     10.371147
  C      -6.040327      5.827994      8.429527
  C      -5.800401      5.358272      7.017678
  C      -6.850096      4.879140      6.214638
  C      -6.538662      4.188510      5.046010
  N      -5.279847      3.986872      4.657079
  C      -4.247710      4.543059      5.361986
  C      -4.487904      5.240952      6.565668
  C      -6.503825      2.860135      8.686619
  C      -3.285850     -3.086988      8.300240
  C      -3.260298     -3.315677      6.804412
  O      -4.241959     -3.745248      6.198442
  N      -2.075555     -2.985627      6.188525
  C      -1.749140     -3.020780      4.820358
  C      -0.417719     -2.733111      4.471167
  C      -0.023159     -2.717841      3.139090
  C      -0.966883     -2.969546      2.151045
  F      -0.538426     -2.957343      0.858045
  C      -2.300572     -3.253575      2.454337
  C      -3.386771     -3.505486      1.438013
  O      -4.272519     -4.308994      1.686000
  C      -3.427550     -2.637356      0.180084
  C      -3.767998     -1.229563      0.617056
  C      -5.115275     -0.862882      0.806590
  C      -5.397521      0.357479      1.410312
  N      -4.436282      1.191112      1.818782
  C      -3.121554      0.888982      1.574524
  C      -2.761955     -0.335652      0.964993
  C      -2.674835     -3.295217      3.806641
  C      -6.789052     -6.526099     13.057009
  C      -6.868193     -6.902480     11.589848
  O      -6.768076     -8.061328     11.192101
  N      -7.044160     -5.819870     10.753125
  C      -7.111651     -5.785043      9.349562
  C      -7.145787     -6.941518      8.546190
  C      -7.224988     -6.811615      7.163372
  C      -7.265151     -5.552734      6.577024
  F      -7.353382     -5.502519      5.224653
  C      -7.225515     -4.377933      7.342273
  C      -7.221732     -2.977152      6.816353
  O      -7.259571     -2.043048      7.620519
  C      -7.170592     -2.737381      5.321282
  C      -6.960607     -1.301710      4.926121
  C      -8.010678     -0.523560      4.419950
  C      -7.709662      0.774985      4.010712
  N      -6.499280      1.331003      4.076719
  C      -5.470148      0.608864      4.606274
  C      -5.695257     -0.733869      5.026340
  C      -7.153578     -4.532371      8.735255
  H     -10.441128      0.735032      6.298706
  H      -9.574792     -0.637640      7.053316
  H     -10.772021      0.314421      7.987661
  H      -7.558839     -0.133263      7.618983
  H      -5.384576     -0.309532      8.151717
  H      -3.264533      0.739936      8.976948
  H      -5.681187      6.852172      8.602810
  H      -7.116349      5.808008      8.667048
  H      -7.886460      4.950155      6.543461
  H      -7.310888      3.714713      4.439995
  H      -3.655434      5.610630      7.166170
  H      -7.412848      3.445167      8.588398
  H      -2.309044     -2.838161      8.734418
  H      -3.987663     -2.266912      8.511055
  H      -3.680687     -3.988793      8.786299
  H      -1.327615     -2.667586      6.798273
  H       0.315352     -2.520638      5.252733
  H       1.009507     -2.513502      2.856354
  H      -2.460290     -2.664176     -0.336538
  H      -4.207322     -3.050433     -0.471828
  H      -5.923837     -1.538132      0.528754
  H      -6.422752      0.662313      1.617800
  H      -1.713058     -0.594198      0.825708
  H      -3.707346     -3.525112      4.053623
  H      -6.892269     -7.434034     13.659305
  H      -5.813971     -6.064927     13.276282
  H      -7.572554     -5.807236     13.336879
  H      -7.103334     -4.911182     11.205439
  H      -7.110103     -7.922358      9.012438
  H      -7.258209     -7.693438      6.523137
  H      -8.104882     -3.134254      4.889879
  H      -6.367217     -3.370805      4.917573
  H      -9.020839     -0.922964      4.322340
  H      -8.498857      1.406777      3.584863
  H      -4.875982     -1.358137      5.376798
  H      -7.123478     -3.618346      9.332698
  N      -4.406970      4.028960      2.078339
  N      -5.310661      4.607008      1.294139
  H      -6.273553      4.540855      1.639558
  H      -5.060021      5.555871      1.005331
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704896995231
  N      -3.097049      4.219173      4.756231
  Mo     -3.844509      2.861298      3.266186
  N      -4.249869      1.226365      4.647507
  C      -3.183572      0.485295      5.306507
  C      -2.037395      1.388080      5.733946
  N      -1.476176      2.103180      4.594907
  C      -0.834325      3.376146      4.904483
  C      -1.848530      4.371794      5.461842
  C      -0.685027      1.281730      3.684086
  C      -0.944386      1.752898      2.249086
  N      -2.365492      1.885258      2.065980
  H      -1.432514      5.392553      5.365348
  H      -1.993087      4.199380      6.545966
  H      -0.420500      3.766450      3.963222
  H       0.011883      3.259688      5.612991
  H      -0.492450      1.048024      1.531888
  H      -0.466263      2.730824      2.074900
  H      -1.019888      0.239194      3.772361
  H       0.394768      1.309075      3.935169
  H      -3.564244     -0.003086      6.221139
  H      -2.805360     -0.334616      4.661463
  H      -2.425897      2.127735      6.446800
  H      -1.268717      0.785957      6.265791
  C      -9.945552      0.334426      7.256718
  C      -8.916892      1.349403      7.712165
  O      -9.229370      2.524733      7.924883
  N      -7.651882      0.843959      7.874776
  C      -6.507992      1.499990      8.346259
  C      -5.327019      0.743820      8.453947
  C      -4.149824      1.328688      8.907679
  C      -4.145877      2.674583      9.255661
  F      -2.966640      3.233018      9.632238
  C      -5.296962      3.463012      9.149494
  C      -5.275659      4.936682      9.427911
  O      -4.652820      5.415887     10.363123
  C      -6.038013      5.826440      8.430956
  C      -5.804427      5.355435      7.018599
  C      -6.855692      4.867361      6.223170
  C      -6.546600      4.177134      5.053498
  N      -5.288964      3.982818      4.657684
  C      -4.255828      4.546833      5.355337
  C      -4.493903      5.246522      6.558327
  C      -6.477570      2.856084      8.694609
  C      -3.293594     -3.107485      8.290764
  C      -3.259132     -3.332466      6.794302
  O      -4.229411     -3.783053      6.185025
  N      -2.079849     -2.976866      6.183102
  C      -1.747926     -3.006000      4.816086
  C      -0.417846     -2.705770      4.471270
  C      -0.020221     -2.682609      3.140350
  C      -0.958979     -2.939441      2.148730
  F      -0.527932     -2.918833      0.856706
  C      -2.290639     -3.236469      2.447566
  C      -3.372302     -3.496768      1.428741
  O      -4.251274     -4.308110      1.675742
  C      -3.419393     -2.629437      0.170763
  C      -3.765418     -1.223167      0.607182
  C      -5.114060     -0.862581      0.799485
  C      -5.400575      0.356117      1.404064
  N      -4.442463      1.194086      1.810803
  C      -3.126812      0.898766      1.562520
  C      -2.762710     -0.324656      0.952957
  C      -2.668071     -3.285137      3.799038
  C      -6.891202     -6.539061     13.076257
  C      -6.954758     -6.914597     11.608323
  O      -6.864001     -8.074975     11.212818
  N      -7.104057     -5.830429     10.768371
  C      -7.145585     -5.795655      9.363761
  C      -7.179772     -6.952151      8.560076
  C      -7.234111     -6.821405      7.176195
  C      -7.251442     -5.562444      6.588869
  F      -7.315826     -5.512534      5.235228
  C      -7.210659     -4.387925      7.354143
  C      -7.185818     -2.987023      6.828905
  O      -7.198560     -2.052956      7.634223
  C      -7.148332     -2.747698      5.333525
  C      -6.943464     -1.312432      4.934331
  C      -7.998006     -0.539560      4.429112
  C      -7.703234      0.758755      4.014637
  N      -6.494722      1.319387      4.074636
  C      -5.460988      0.602492      4.602949
  C      -5.679689     -0.739667      5.028155
  C      -7.162179     -4.543073      8.748268
  H     -10.394823      0.691499      6.320257
  H      -9.538143     -0.671530      7.101387
  H     -10.743837      0.294841      8.011070
  H      -7.515584     -0.145236      7.634890
  H      -5.340849     -0.307993      8.163843
  H      -3.223908      0.756759      8.978258
  H      -5.684542      6.853281      8.600052
  H      -7.112065      5.799971      8.676789
  H      -7.890607      4.932174      6.557933
  H      -7.319359      3.698111      4.452278
  H      -3.660475      5.623450      7.153015
  H      -7.390758      3.434965      8.598574
  H      -2.322624     -2.843685      8.729202
  H      -4.010532     -2.300911      8.502636
  H      -3.674390     -4.017367      8.773071
  H      -1.339725     -2.646039      6.795618
  H       0.311556     -2.490245      5.255422
  H       1.011474     -2.468685      2.860984
  H      -2.452382     -2.652132     -0.346773
  H      -4.197188     -3.047185     -0.480409
  H      -5.919873     -1.541589      0.522817
  H      -6.426816      0.656048      1.614144
  H      -1.712912     -0.577531      0.810434
  H      -3.699020     -3.525636      4.042347
  H      -7.071128     -7.436158     13.677108
  H      -5.891679     -6.147645     13.319923
  H      -7.629357     -5.766819     13.335748
  H      -7.158320     -4.920784     11.219182
  H      -7.163569     -7.933291      9.026713
  H      -7.265840     -7.703000      6.535502
  H      -8.083833     -3.148315      4.908677
  H      -6.345843     -3.380010      4.926052
  H      -9.006937     -0.943207      4.335950
  H      -8.496170      1.386524      3.589767
  H      -4.857452     -1.359942      5.379123
  H      -7.130941     -3.629189      9.345916
  N      -4.428337      4.027616      2.071111
  N      -5.329437      4.599205      1.279479
  H      -6.295004      4.525711      1.615645
  H      -5.083224      5.549721      0.992445
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704944953587
  N      -3.100615      4.227367      4.745016
  Mo     -3.851064      2.866730      3.258189
  N      -4.249109      1.230488      4.640591
  C      -3.180305      0.493886      5.299317
  C      -2.035529      1.399930      5.723246
  N      -1.478286      2.115118      4.582194
  C      -0.835651      3.388134      4.890108
  C      -1.850064      4.384645      5.446068
  C      -0.686988      1.293594      3.671050
  C      -0.949377      1.763991      2.236538
  N      -2.370992      1.893969      2.055469
  H      -1.436027      5.405702      5.344265
  H      -1.991148      4.216677      6.531242
  H      -0.420937      3.776922      3.948695
  H       0.009974      3.271928      5.599167
  H      -0.497780      1.060109      1.518216
  H      -0.473186      2.742712      2.061523
  H      -1.020302      0.250580      3.760884
  H       0.393014      1.322305      3.920828
  H      -3.558197      0.008301      6.216690
  H      -2.802635     -0.327933      4.656537
  H      -2.425046      2.139825      6.435350
  H      -1.264342      0.800998      6.254732
  C      -9.932075      0.326115      7.265776
  C      -8.903894      1.340376      7.724388
  O      -9.216036      2.515661      7.937520
  N      -7.639540      0.833832      7.887317
  C      -6.493437      1.490543      8.353225
  C      -5.311564      0.734855      8.456717
  C      -4.132627      1.321208      8.903799
  C      -4.128113      2.668093      9.248650
  F      -2.947064      3.228089      9.616842
  C      -5.280285      3.455583      9.147362
  C      -5.258438      4.928985      9.425236
  O      -4.627540      5.408324     10.355322
  C      -6.030176      5.818956      8.435775
  C      -5.801440      5.350883      7.021370
  C      -6.854674      4.860012      6.230507
  C      -6.548743      4.173244      5.057793
  N      -5.292226      3.984867      4.655691
  C      -4.257627      4.551321      5.349283
  C      -4.492574      5.247951      6.554750
  C      -6.462727      2.846925      8.699735
  C      -3.302438     -3.125034      8.299715
  C      -3.267238     -3.339469      6.801287
  O      -4.231322     -3.799960      6.189946
  N      -2.092351     -2.966185      6.192163
  C      -1.755811     -2.995317      4.826228
  C      -0.425720     -2.690450      4.485207
  C      -0.024333     -2.667258      3.155475
  C      -0.959121     -2.928731      2.161436
  F      -0.524497     -2.909917      0.870613
  C      -2.290925     -3.229612      2.456389
  C      -3.367382     -3.495059      1.434270
  O      -4.242376     -4.311959      1.678109
  C      -3.416089     -2.629306      0.175179
  C      -3.764244     -1.222311      0.607748
  C      -5.113731     -0.864242      0.799357
  C      -5.402925      0.355214      1.401222
  N      -4.446595      1.196295      1.805436
  C      -3.130253      0.903857      1.556476
  C      -2.763336     -0.320690      0.950457
  C      -2.672516     -3.278027      3.807056
  C      -6.930209     -6.544469     13.078620
  C      -6.986910     -6.918538     11.610243
  O      -6.895920     -8.079041     11.215317
  N      -7.125515     -5.833668     10.769143
  C      -7.156491     -5.798421      9.364395
  C      -7.180546     -6.954568      8.559504
  C      -7.223361     -6.822743      7.175303
  C      -7.238851     -5.563517      6.588630
  F      -7.290761     -5.512422      5.234639
  C      -7.206775     -4.389486      7.355001
  C      -7.178087     -2.988393      6.830965
  O      -7.186386     -2.055306      7.637800
  C      -7.141177     -2.747269      5.336110
  C      -6.938426     -1.311731      4.936334
  C      -7.994691     -0.541355      4.430577
  C      -7.702265      0.756658      4.013436
  N      -6.494669      1.319190      4.070924
  C      -5.459083      0.604969      4.599550
  C      -5.675395     -0.736763      5.027804
  C      -7.170563     -4.545504      8.749564
  H     -10.362553      0.670436      6.315919
  H      -9.528974     -0.684846      7.132471
  H     -10.743190      0.303436      8.006840
  H      -7.503050     -0.155393      7.647732
  H      -5.327057     -0.317446      8.168250
  H      -3.206185      0.749998      8.971287
  H      -5.678449      6.846092      8.606242
  H      -7.102895      5.788330      8.686561
  H      -7.888302      4.920383      6.570047
  H      -7.322623      3.693296      4.458876
  H      -3.657903      5.626947      7.146276
  H      -7.376926      3.424760      8.606993
  H      -2.340408     -2.821890      8.732601
  H      -4.053327     -2.353813      8.524258
  H      -3.638870     -4.054531      8.777935
  H      -1.356594     -2.630722      6.807305
  H       0.300885     -2.471603      5.270942
  H       1.007605     -2.450226      2.879278
  H      -2.447204     -2.650219     -0.339331
  H      -4.190556     -3.050807     -0.477237
  H      -5.918212     -1.545756      0.524866
  H      -6.429787      0.652849      1.611685
  H      -1.713159     -0.571069      0.806871
  H      -3.703188     -3.522292      4.047621
  H      -7.156518     -7.432830     13.677068
  H      -5.917013     -6.199374     13.335400
  H      -7.636298     -5.740384     13.329647
  H      -7.180880     -4.924187     11.220020
  H      -7.165714     -7.936005      9.025552
  H      -7.246194     -7.703755      6.533352
  H      -8.076016     -3.149646      4.911338
  H      -6.338384     -3.378572      4.927689
  H      -9.002842     -0.947160      4.338582
  H      -8.496664      1.382443      3.588346
  H      -4.851922     -1.354385      5.380860
  H      -7.145123     -3.631805      9.347714
  N      -4.441440      4.028016      2.062968
  N      -5.340487      4.596484      1.266705
  H      -6.307745      4.517759      1.596362
  H      -5.096715      5.548378      0.982498
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705001425067
  N      -3.109517      4.237897      4.734130
  Mo     -3.858410      2.871576      3.252089
  N      -4.242036      1.232788      4.635189
  C      -3.166799      0.503204      5.290625
  C      -2.026555      1.416337      5.710627
  N      -1.477293      2.135256      4.567933
  C      -0.839405      3.410997      4.874640
  C      -1.857845      4.402585      5.431861
  C      -0.683444      1.317310      3.655065
  C      -0.952524      1.786011      2.221571
  N      -2.375408      1.907904      2.044232
  H      -1.449788      5.425877      5.328151
  H      -1.995608      4.235311      6.517506
  H      -0.427558      3.801197      3.932599
  H       0.007568      3.297991      5.582427
  H      -0.499129      1.085340      1.501312
  H      -0.482549      2.767595      2.045585
  H      -1.010113      0.272247      3.747223
  H       0.396872      1.352392      3.902509
  H      -3.539466      0.017373      6.210136
  H      -2.786637     -0.317413      4.648104
  H      -2.418656      2.153260      6.424393
  H      -1.250132      0.822145      6.239574
  C      -9.895599      0.294718      7.295936
  C      -8.874632      1.317714      7.751268
  O      -9.194754      2.490559      7.965282
  N      -7.606560      0.819750      7.914042
  C      -6.461745      1.487692      8.368904
  C      -5.272205      0.742688      8.464331
  C      -4.094835      1.341064      8.899579
  C      -4.100061      2.689014      9.240305
  F      -2.920405      3.260716      9.595107
  C      -5.260018      3.465487      9.147074
  C      -5.248003      4.939673      9.420168
  O      -4.614832      5.426233     10.345241
  C      -6.033826      5.820305      8.433833
  C      -5.807314      5.349003      7.019654
  C      -6.860747      4.848126      6.235659
  C      -6.555879      4.161081      5.062665
  N      -5.299795      3.981396      4.654825
  C      -4.266003      4.556323      5.342404
  C      -4.499798      5.253839      6.547731
  C      -6.440843      2.845128      8.711944
  C      -3.326162     -3.156624      8.285473
  C      -3.276254     -3.370996      6.787338
  O      -4.224027     -3.855014      6.169576
  N      -2.109141     -2.963147      6.184021
  C      -1.763975     -2.987237      4.820092
  C      -0.435758     -2.666483      4.487899
  C      -0.026513     -2.637877      3.160548
  C      -0.952377     -2.909243      2.161200
  F      -0.509866     -2.887039      0.873155
  C      -2.283390     -3.223725      2.447385
  C      -3.349422     -3.493823      1.416756
  O      -4.218693     -4.320828      1.648142
  C      -3.397994     -2.620878      0.162117
  C      -3.752248     -1.216351      0.599040
  C      -5.103593     -0.867496      0.794974
  C      -5.399276      0.349434      1.399539
  N      -4.447040      1.196405      1.800936
  C      -3.129349      0.912574      1.547974
  C      -2.756090     -0.309075      0.939731
  C      -2.672801     -3.278280      3.795681
  C      -7.003286     -6.553360     13.093862
  C      -7.060964     -6.926456     11.625475
  O      -6.988755     -8.088994     11.232772
  N      -7.170851     -5.840103     10.781870
  C      -7.189416     -5.805708      9.377170
  C      -7.218154     -6.962001      8.572716
  C      -7.246213     -6.830613      7.188106
  C      -7.241893     -5.571756      6.600537
  F      -7.279195     -5.520768      5.246423
  C      -7.203331     -4.397323      7.366799
  C      -7.150830     -2.997095      6.842412
  O      -7.136381     -2.064650      7.650207
  C      -7.120567     -2.754606      5.347838
  C      -6.920972     -1.319341      4.945644
  C      -7.981678     -0.553069      4.442717
  C      -7.694580      0.744147      4.019726
  N      -6.488775      1.310313      4.071445
  C      -5.449001      0.601411      4.598814
  C      -5.658991     -0.740814      5.029909
  C      -7.183169     -4.552929      8.761821
  H     -10.329238      0.629357      6.344187
  H      -9.482441     -0.712673      7.167594
  H     -10.706322      0.266688      8.037416
  H      -7.462259     -0.168444      7.674600
  H      -5.282550     -0.310225      8.178742
  H      -3.162764      0.778318      8.960484
  H      -5.689680      6.850530      8.600640
  H      -7.105125      5.780227      8.688794
  H      -7.893121      4.902135      6.579956
  H      -7.329205      3.674961      4.468191
  H      -3.664991      5.640576      7.133918
  H      -7.360766      3.414705      8.624929
  H      -2.369992     -2.843434      8.724276
  H      -4.085690     -2.392421      8.506125
  H      -3.658945     -4.089012      8.760127
  H      -1.385030     -2.613285      6.804784
  H       0.283678     -2.439368      5.277752
  H       1.004574     -2.408762      2.891170
  H      -2.425686     -2.634432     -0.346513
  H      -4.166765     -3.043317     -0.496142
  H      -5.904725     -1.553805      0.522481
  H      -6.427359      0.639538      1.614426
  H      -1.705011     -0.553216      0.792420
  H      -3.702345     -3.532724      4.030249
  H      -7.313375     -7.418402     13.689213
  H      -5.967460     -6.299307     13.366425
  H      -7.640277     -5.690972     13.334915
  H      -7.213507     -4.929512     11.231733
  H      -7.218893     -7.943135      9.039644
  H      -7.271299     -7.711375      6.545913
  H      -8.057799     -3.156788      4.927770
  H      -6.320937     -3.386916      4.934545
  H      -8.988863     -0.962248      4.356028
  H      -8.492427      1.365746      3.594929
  H      -4.830802     -1.354132      5.379767
  H      -7.152340     -3.639075      9.359299
  N      -4.460746      4.026282      2.057208
  N      -5.363381      4.585985      1.258669
  H      -6.330641      4.497613      1.585659
  H      -5.127786      5.540196      0.975394
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705079127460
  N      -3.119980      4.254348      4.715130
  Mo     -3.869715      2.879964      3.241343
  N      -4.234037      1.239844      4.628058
  C      -3.150033      0.518989      5.279134
  C      -2.014526      1.441556      5.691166
  N      -1.476219      2.162579      4.544513
  C      -0.843627      3.442003      4.846621
  C      -1.865485      4.428605      5.405895
  C      -0.681658      1.347537      3.629172
  C      -0.960304      1.813390      2.197123
  N      -2.384856      1.925606      2.025765
  H      -1.464795      5.454309      5.297622
  H      -1.997061      4.263323      6.492501
  H      -0.437008      3.832488      3.902476
  H       0.006295      3.333931      5.551543
  H      -0.505428      1.116179      1.474500
  H      -0.498014      2.798232      2.019002
  H      -1.001048      0.300637      3.725167
  H       0.399376      1.389700      3.872229
  H      -3.515129      0.033328      6.201857
  H      -2.767183     -0.300277      4.636744
  H      -2.408320      2.176192      6.406356
  H      -1.231107      0.853843      6.216963
  C      -9.859665      0.269728      7.323394
  C      -8.844102      1.296902      7.780686
  O      -9.168247      2.468552      7.994709
  N      -7.573320      0.804196      7.943091
  C      -6.427986      1.480808      8.385839
  C      -5.232271      0.744303      8.470994
  C      -4.054874      1.352484      8.892336
  C      -4.066479      2.701102      9.229722
  F      -2.886771      3.281628      9.569997
  C      -5.232621      3.468925      9.146753
  C      -5.227836      4.944016      9.415577
  O      -4.588845      5.437077     10.333226
  C      -6.030269      5.816223      8.435331
  C      -5.809216      5.345661      7.019549
  C      -6.864363      4.834586      6.244672
  C      -6.563060      4.149207      5.069814
  N      -5.308508      3.980580      4.652183
  C      -4.274519      4.564832      5.331237
  C      -4.504582      5.261633      6.537925
  C      -6.413529      2.839145      8.726185
  C      -3.345427     -3.210489      8.278485
  C      -3.283651     -3.412482      6.779412
  O      -4.210800     -3.925617      6.154445
  N      -2.128448     -2.960250      6.182409
  C      -1.773805     -2.975273      4.820564
  C      -0.448886     -2.633598      4.498432
  C      -0.030836     -2.596706      3.173585
  C      -0.945860     -2.880309      2.168035
  F      -0.493866     -2.852354      0.883311
  C      -2.274917     -3.213383      2.444414
  C      -3.329833     -3.491599      1.405127
  O      -4.188887     -4.332885      1.623101
  C      -3.380234     -2.613675      0.153490
  C      -3.742966     -1.211567      0.592101
  C      -5.096291     -0.874010      0.794240
  C      -5.399255      0.341175      1.399578
  N      -4.451736      1.196291      1.794960
  C      -3.132830      0.922991      1.535798
  C      -2.752689     -0.295993      0.926526
  C      -2.672469     -3.276912      3.789808
  C      -7.105264     -6.568161     13.109732
  C      -7.152189     -6.936687     11.640037
  O      -7.100090     -8.100643     11.248389
  N      -7.225296     -5.848203     10.795198
  C      -7.222570     -5.813357      9.390553
  C      -7.248920     -6.969057      8.585407
  C      -7.254320     -6.837464      7.200487
  C      -7.230202     -5.578571      6.613484
  F      -7.244912     -5.526349      5.259356
  C      -7.193601     -4.404321      7.381056
  C      -7.120375     -3.005009      6.857187
  O      -7.089199     -2.073459      7.665600
  C      -7.091295     -2.761453      5.363077
  C      -6.897796     -1.326149      4.959012
  C      -7.965002     -0.566142      4.460239
  C      -7.686543      0.730934      4.031656
  N      -6.483323      1.302734      4.075778
  C      -5.437241      0.600866      4.599730
  C      -5.637998     -0.741718      5.035129
  C      -7.195809     -4.560246      8.776152
  H     -10.285667      0.594608      6.364869
  H      -9.440743     -0.736556      7.206069
  H     -10.676591      0.243062      8.057950
  H      -7.423669     -0.182414      7.700268
  H      -5.239525     -0.308969      8.187916
  H      -3.118318      0.796223      8.944660
  H      -5.694672      6.849661      8.599378
  H      -7.099497      5.764856      8.696458
  H      -7.894351      4.880015      6.597084
  H      -7.336708      3.655888      4.481857
  H      -3.668659      5.657029      7.116567
  H      -7.338096      3.402211      8.647520
  H      -2.399944     -2.871196      8.721233
  H      -4.127685     -2.470818      8.503219
  H      -3.652608     -4.155753      8.744445
  H      -1.418095     -2.594096      6.809614
  H       0.261864     -2.396939      5.293245
  H       0.998526     -2.351545      2.911933
  H      -2.405597     -2.619458     -0.350984
  H      -4.143834     -3.039404     -0.508568
  H      -5.893406     -1.566945      0.526680
  H      -6.428481      0.622539      1.620068
  H      -1.700676     -0.533080      0.774700
  H      -3.699850     -3.545144      4.017628
  H      -7.525628     -7.394159     13.693317
  H      -6.055246     -6.435734     13.412712
  H      -7.647322     -5.640281     13.337713
  H      -7.257660     -4.937281     11.244990
  H      -7.265985     -7.950048      9.052375
  H      -7.276061     -7.717570      6.557260
  H      -8.027807     -3.166216      4.943876
  H      -6.290945     -3.392403      4.948644
  H      -8.970563     -0.980520      4.380329
  H      -8.489707      1.346822      3.608501
  H      -4.802742     -1.349030      5.378918
  H      -7.166388     -3.646647      9.374032
  N      -4.488303      4.025075      2.046326
  N      -5.395683      4.573530      1.245384
  H      -6.362473      4.474158      1.570322
  H      -5.170202      5.529895      0.961303
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705160767284
  N      -3.127537      4.271296      4.696447
  Mo     -3.877495      2.888511      3.231650
  N      -4.226743      1.250111      4.623966
  C      -3.135439      0.536777      5.272612
  C      -2.003639      1.467549      5.676495
  N      -1.473810      2.187461      4.525339
  C      -0.846168      3.470688      4.820890
  C      -1.870614      4.453477      5.381366
  C      -0.679637      1.372743      3.609188
  C      -0.965458      1.834503      2.177627
  N      -2.391309      1.939134      2.010477
  H      -1.476121      5.481073      5.269003
  H      -1.997287      4.289881      6.468750
  H      -0.445316      3.860069      3.873837
  H       0.007100      3.368384      5.522658
  H      -0.509069      1.139235      1.454094
  H      -0.509175      2.821654      1.996849
  H      -0.993919      0.324763      3.710110
  H       0.402042      1.420381      3.848649
  H      -3.495031      0.052093      6.197947
  H      -2.749849     -0.281645      4.630842
  H      -2.398051      2.201643      6.391887
  H      -1.214877      0.885425      6.200799
  C      -9.827487      0.246957      7.347169
  C      -8.817084      1.279564      7.802687
  O      -9.145334      2.450346      8.014795
  N      -7.543735      0.792348      7.967252
  C      -6.398958      1.477633      8.399343
  C      -5.198082      0.748808      8.477832
  C      -4.021584      1.365847      8.888793
  C      -4.039052      2.714863      9.222953
  F      -2.860135      3.302900      9.553433
  C      -5.210280      3.475189      9.146338
  C      -5.212159      4.951410      9.410864
  O      -4.570573      5.450869     10.323047
  C      -6.027217      5.815032      8.433793
  C      -5.809398      5.344997      7.017021
  C      -6.865681      4.825417      6.249387
  C      -6.567277      4.141728      5.073092
  N      -5.314162      3.982495      4.647148
  C      -4.280401      4.574443      5.319430
  C      -4.507261      5.270261      6.527562
  C      -6.390455      2.837132      8.736472
  C      -3.380103     -3.271065      8.267135
  C      -3.300191     -3.461843      6.768108
  O      -4.202455     -4.005108      6.132542
  N      -2.157946     -2.962804      6.181016
  C      -1.791612     -2.966040      4.822066
  C      -0.470649     -2.601272      4.512229
  C      -0.042123     -2.554366      3.190497
  C      -0.944114     -2.851089      2.177283
  F      -0.480877     -2.814700      0.896696
  C      -2.270426     -3.205426      2.441801
  C      -3.313033     -3.492733      1.392599
  O      -4.162395     -4.347143      1.596869
  C      -3.363455     -2.608219      0.145210
  C      -3.734141     -1.209003      0.587114
  C      -5.088912     -0.881520      0.795819
  C      -5.397722      0.332255      1.401924
  N      -4.454194      1.194552      1.791411
  C      -3.134348      0.930131      1.526747
  C      -2.748963     -0.286300      0.916005
  C      -2.677605     -3.278775      3.783279
  C      -7.185008     -6.585372     13.122109
  C      -7.225770     -6.946421     11.650506
  O      -7.202595     -8.111149     11.258058
  N      -7.258608     -5.855446     10.806712
  C      -7.242359     -5.819267      9.402181
  C      -7.272933     -6.973731      8.595932
  C      -7.263195     -6.841648      7.211018
  C      -7.220650     -5.582603      6.625438
  F      -7.220566     -5.528350      5.271685
  C      -7.180437     -4.409122      7.394828
  C      -7.089328     -3.010903      6.871548
  O      -7.045324     -2.080027      7.680124
  C      -7.059698     -2.767150      5.377571
  C      -6.873449     -1.331598      4.972068
  C      -7.947524     -0.578268      4.478002
  C      -7.678636      0.718876      4.044112
  N      -6.478365      1.297177      4.081260
  C      -5.425960      0.602853      4.602054
  C      -5.616470     -0.740343      5.041001
  C      -7.197043     -4.565666      8.789545
  H     -10.252659      0.565224      6.385887
  H      -9.401017     -0.756609      7.234651
  H     -10.646027      0.216759      8.079767
  H      -7.388823     -0.192446      7.720482
  H      -5.201648     -0.304936      8.197732
  H      -3.081336      0.815070      8.935627
  H      -5.700214      6.851683      8.594816
  H      -7.094960      5.753273      8.698448
  H      -7.893557      4.863770      6.608526
  H      -7.340923      3.641890      4.490771
  H      -3.670543      5.672748      7.099983
  H      -7.318727      3.394722      8.663676
  H      -2.448413     -2.906496      8.718925
  H      -4.184779     -2.554896      8.489048
  H      -3.664761     -4.227425      8.724338
  H      -1.464013     -2.579257      6.816220
  H       0.229653     -2.354982      5.313329
  H       0.985033     -2.291249      2.938073
  H      -2.387332     -2.607107     -0.356367
  H      -4.123267     -3.035088     -0.520627
  H      -5.882758     -1.579907      0.532695
  H      -6.427769      0.606388      1.627232
  H      -1.696316     -0.518128      0.760508
  H      -3.702716     -3.561297      4.003007
  H      -7.714884     -7.358871     13.688978
  H      -6.135495     -6.583781     13.454613
  H      -7.618695     -5.601177     13.344228
  H      -7.274756     -4.944773     11.257564
  H      -7.305488     -7.954526      9.062520
  H      -7.287232     -7.720829      6.566696
  H      -7.994521     -3.175294      4.957848
  H      -6.256657     -3.395540      4.963794
  H      -8.951215     -0.998280      4.404723
  H      -8.487365      1.328338      3.622212
  H      -4.773258     -1.340704      5.377684
  H      -7.165034     -3.652714      9.388234
  N      -4.509806      4.023824      2.034497
  N      -5.423395      4.560344      1.232658
  H      -6.388837      4.451442      1.558575
  H      -5.208146      5.518167      0.945424
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705219909597
  N      -3.133531      4.282695      4.686335
  Mo     -3.880338      2.893524      3.227367
  N      -4.218906      1.255910      4.623239
  C      -3.122095      0.547411      5.269780
  C      -1.993580      1.484713      5.668810
  N      -1.469550      2.204655      4.515210
  C      -0.848598      3.491956      4.806762
  C      -1.876167      4.469422      5.369743
  C      -0.674480      1.392139      3.598094
  C      -0.965822      1.850529      2.166680
  N      -2.392634      1.947592      2.002674
  H      -1.486741      5.498944      5.258236
  H      -2.001069      4.303113      6.456937
  H      -0.454001      3.882383      3.857456
  H       0.008058      3.395438      5.505349
  H      -0.506997      1.156933      1.443045
  H      -0.515130      2.839893      1.984019
  H      -0.983311      0.343013      3.701704
  H       0.407580      1.445948      3.834904
  H      -3.477959      0.060725      6.195441
  H      -2.732830     -0.268029      4.626381
  H      -2.388624      2.217646      6.384965
  H      -1.200773      0.906536      6.191876
  C      -9.800628      0.225609      7.370802
  C      -8.794699      1.264756      7.820168
  O      -9.127010      2.435314      8.026876
  N      -7.517721      0.785071      7.984585
  C      -6.376027      1.479860      8.408817
  C      -5.169681      0.759997      8.484745
  C      -3.996337      1.386898      8.890034
  C      -4.021904      2.735878      9.222362
  F      -2.846226      3.332446      9.549486
  C      -5.198733      3.487566      9.147697
  C      -5.210609      4.965072      9.407838
  O      -4.571938      5.472931     10.316947
  C      -6.034063      5.817186      8.428231
  C      -5.815339      5.344851      7.012393
  C      -6.870636      4.817966      6.248087
  C      -6.571582      4.134757      5.072087
  N      -5.318629      3.982083      4.642582
  C      -4.286931      4.580024      5.312066
  C      -4.514206      5.275961      6.520142
  C      -6.375479      2.840523      8.742401
  C      -3.415524     -3.301518      8.252113
  C      -3.314186     -3.500536      6.756328
  O      -4.187765     -4.083895      6.116097
  N      -2.185995     -2.961940      6.175315
  C      -1.808058     -2.961393      4.819512
  C      -0.489143     -2.582165      4.520907
  C      -0.049986     -2.529165      3.202435
  C      -0.940498     -2.834651      2.181888
  F      -0.465861     -2.793462      0.905498
  C      -2.265248     -3.202725      2.435376
  C      -3.298209     -3.495156      1.376908
  O      -4.139454     -4.359897      1.568363
  C      -3.345432     -2.602944      0.134720
  C      -3.723311     -1.206945      0.581007
  C      -5.079005     -0.887613      0.795618
  C      -5.392100      0.324125      1.404101
  N      -4.451901      1.191447      1.790876
  C      -3.131726      0.934470      1.521545
  C      -2.742560     -0.278670      0.907070
  C      -2.682253     -3.282132      3.772811
  C      -7.218041     -6.603476     13.130088
  C      -7.276312     -6.955457     11.656948
  O      -7.298751     -8.119872     11.263035
  N      -7.270271     -5.862742     10.815469
  C      -7.259136     -5.824826      9.410652
  C      -7.315261     -6.977072      8.603218
  C      -7.305175     -6.844247      7.218293
  C      -7.238175     -5.585565      6.634171
  F      -7.237948     -5.529702      5.280807
  C      -7.174367     -4.413782      7.405354
  C      -7.061495     -3.016962      6.882872
  O      -6.994291     -2.087375      7.691197
  C      -7.035930     -2.773112      5.388715
  C      -6.852873     -1.337669      4.982225
  C      -7.931854     -0.588608      4.492459
  C      -7.670214      0.708822      4.055603
  N      -6.471824      1.291397      4.087574
  C      -5.414997      0.602101      4.605397
  C      -5.597886     -0.741887      5.046176
  C      -7.190535     -4.571362      8.799678
  H     -10.229923      0.539756      6.409925
  H      -9.367046     -0.774956      7.258908
  H     -10.616948      0.190581      8.105538
  H      -7.357512     -0.197870      7.734374
  H      -5.165480     -0.294492      8.207476
  H      -3.052103      0.842681      8.934908
  H      -5.717476      6.857961      8.583721
  H      -7.101036      5.745510      8.693687
  H      -7.897670      4.851673      6.610040
  H      -7.343842      3.629235      4.492852
  H      -3.678129      5.683910      7.089566
  H      -7.307540      3.392048      8.671978
  H      -2.494686     -2.922015      8.713668
  H      -4.230796     -2.591441      8.455111
  H      -3.695447     -4.257569      8.712259
  H      -1.508721     -2.555644      6.814442
  H       0.201736     -2.329432      5.328190
  H       0.976204     -2.254660      2.958561
  H      -2.368891     -2.597371     -0.365638
  H      -4.103554     -3.028031     -0.534673
  H      -5.870164     -1.589829      0.534550
  H      -6.422753      0.592595      1.633011
  H      -1.689381     -0.506046      0.748460
  H      -3.706551     -3.574537      3.983890
  H      -7.849986     -7.306521     13.684946
  H      -6.182739     -6.741450     13.477766
  H      -7.525396     -5.573696     13.354850
  H      -7.254423     -4.952880     11.267649
  H      -7.366938     -7.957272      9.069380
  H      -7.347932     -7.722152      6.573312
  H      -7.971287     -3.181068      4.970486
  H      -6.232884     -3.401728      4.974432
  H      -8.934251     -1.012517      4.424034
  H      -8.482784      1.314006      3.635026
  H      -4.748254     -1.336644      5.376896
  H      -7.139992     -3.660001      9.399581
  N      -4.520980      4.021589      2.026718
  N      -5.440880      4.545523      1.223993
  H      -6.404551      4.429683      1.552843
  H      -5.235139      5.503547      0.930502
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705269150039
  N      -3.137229      4.284687      4.686846
  Mo     -3.883004      2.894379      3.228626
  N      -4.214703      1.254946      4.624401
  C      -3.114683      0.548749      5.268061
  C      -1.987130      1.488115      5.665199
  N      -1.467487      2.210110      4.511133
  C      -0.850451      3.499485      4.802223
  C      -1.879436      4.473237      5.368899
  C      -0.671881      1.401626      3.591291
  C      -0.968263      1.859842      2.160526
  N      -2.395699      1.952157      2.000240
  H      -1.492649      5.503895      5.258883
  H      -2.002389      4.304189      6.455956
  H      -0.460047      3.892308      3.852149
  H       0.008563      3.405682      5.498363
  H      -0.508732      1.167814      1.435782
  H      -0.521224      2.850726      1.977180
  H      -0.977047      0.351356      3.694230
  H       0.410661      1.459061      3.825167
  H      -3.466659      0.059623      6.193784
  H      -2.724785     -0.264421      4.622506
  H      -2.381912      2.219884      6.382700
  H      -1.191644      0.911426      6.186005
  C      -9.791613      0.213670      7.376680
  C      -8.787659      1.255405      7.824671
  O      -9.123983      2.424391      8.033864
  N      -7.508774      0.779904      7.985048
  C      -6.369246      1.476346      8.410714
  C      -5.161815      0.758481      8.487236
  C      -3.989619      1.387189      8.893123
  C      -4.017265      2.736004      9.226207
  F      -2.843206      3.334681      9.554896
  C      -5.195477      3.485798      9.151262
  C      -5.210619      4.963305      9.411873
  O      -4.570598      5.473164     10.318755
  C      -6.036334      5.813242      8.432199
  C      -5.818761      5.341164      7.016300
  C      -6.873909      4.812786      6.252562
  C      -6.574592      4.130273      5.076294
  N      -5.321872      3.979597      4.645587
  C      -4.290661      4.579083      5.314270
  C      -4.518128      5.274479      6.522444
  C      -6.370805      2.836899      8.744486
  C      -3.409324     -3.292245      8.241586
  C      -3.303519     -3.503478      6.747568
  O      -4.172960     -4.095311      6.109368
  N      -2.178630     -2.961407      6.165007
  C      -1.801601     -2.962325      4.809200
  C      -0.483312     -2.581370      4.509169
  C      -0.045895     -2.525664      3.190486
  C      -0.937313     -2.830577      2.170517
  F      -0.465499     -2.784701      0.893245
  C      -2.260584     -3.201791      2.425336
  C      -3.293737     -3.495376      1.366984
  O      -4.132911     -4.361916      1.558171
  C      -3.342748     -2.598836      0.128263
  C      -3.722647     -1.205044      0.579096
  C      -5.078417     -0.888619      0.797654
  C      -5.392433      0.321917      1.407475
  N      -4.453491      1.191263      1.792679
  C      -3.133586      0.937418      1.520257
  C      -2.743134     -0.274819      0.904340
  C      -2.676021     -3.284019      3.762987
  C      -7.256309     -6.596240     13.139347
  C      -7.304439     -6.950132     11.666355
  O      -7.334186     -8.115362     11.274989
  N      -7.288356     -5.859370     10.822821
  C      -7.271399     -5.824395      9.417849
  C      -7.329035     -6.977829      8.612168
  C      -7.312045     -6.847397      7.227111
  C      -7.236869     -5.590085      6.640947
  F      -7.228535     -5.537501      5.287448
  C      -7.171575     -4.417318      7.410265
  C      -7.053587     -3.021216      6.886878
  O      -6.981974     -2.091290      7.694618
  C      -7.027000     -2.778641      5.392422
  C      -6.844674     -1.343096      4.985445
  C      -7.924901     -0.595483      4.496127
  C      -7.665789      0.702769      4.060427
  N      -6.468119      1.287171      4.091775
  C      -5.409780      0.599160      4.608467
  C      -5.590617     -0.745430      5.049282
  C      -7.194453     -4.572550      8.804804
  H     -10.216533      0.525362      6.412900
  H      -9.358861     -0.787857      7.269338
  H     -10.610983      0.182744      8.108078
  H      -7.346915     -0.202533      7.734363
  H      -5.154044     -0.296131      8.209793
  H      -3.044400      0.844705      8.938087
  H      -5.722575      6.855141      8.586074
  H      -7.102732      5.739531      8.699607
  H      -7.900651      4.844856      6.615597
  H      -7.346454      3.623567      4.497484
  H      -3.682084      5.683298      7.091380
  H      -7.303677      3.386994      8.673461
  H      -2.491440     -2.905480      8.702869
  H      -4.228011     -2.583278      8.434744
  H      -3.685624     -4.245438      8.709884
  H      -1.503366     -2.547821      6.801644
  H       0.207935     -2.328771      5.316228
  H       0.979540     -2.249348      2.945457
  H      -2.367233     -2.591575     -0.373986
  H      -4.101553     -3.021949     -0.541870
  H      -5.868611     -1.592067      0.536985
  H      -6.423240      0.588494      1.638142
  H      -1.689764     -0.499103      0.742212
  H      -3.699486     -3.580806      3.973913
  H      -7.922369     -7.274333     13.685722
  H      -6.232732     -6.771569     13.503748
  H      -7.529929     -5.555565     13.357302
  H      -7.268583     -4.948571     11.272880
  H      -7.387222     -7.956993      9.079760
  H      -7.355583     -7.726514      6.583871
  H      -7.960333     -3.188478      4.972021
  H      -6.221614     -3.406874      4.981543
  H      -8.926663     -1.021012      4.427852
  H      -8.479585      1.307341      3.641417
  H      -4.740344     -1.338639      5.381049
  H      -7.143174     -3.660475      9.403606
  N      -4.526934      4.021406      2.028247
  N      -5.448511      4.541896      1.225343
  H      -6.411807      4.424525      1.554828
  H      -5.245234      5.499871      0.929861
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705303065590
  N      -3.150314      4.290789      4.681396
  Mo     -3.893606      2.896696      3.224962
  N      -4.202306      1.248842      4.617461
  C      -3.093457      0.551403      5.252959
  C      -1.970988      1.498870      5.645938
  N      -1.465266      2.229779      4.491082
  C      -0.857123      3.523567      4.782908
  C      -1.890671      4.488308      5.357118
  C      -0.666054      1.433576      3.563722
  C      -0.976832      1.891915      2.135665
  N      -2.405895      1.970312      1.985898
  H      -1.512128      5.522024      5.246787
  H      -2.006420      4.316818      6.444610
  H      -0.474382      3.922254      3.832220
  H       0.005839      3.435084      5.474657
  H      -0.515753      1.205158      1.406921
  H      -0.540611      2.887387      1.950916
  H      -0.959302      0.380014      3.663600
  H       0.417326      1.501589      3.790329
  H      -3.434120      0.058015      6.180757
  H      -2.702934     -0.258503      4.603458
  H      -2.368732      2.225918      6.366726
  H      -1.167124      0.928734      6.160562
  C      -9.748893      0.168246      7.412426
  C      -8.751979      1.219765      7.854970
  O      -9.100700      2.384278      8.068646
  N      -7.467388      0.758080      8.001358
  C      -6.332369      1.463368      8.422735
  C      -5.119002      0.755014      8.494127
  C      -3.949425      1.392813      8.893049
  C      -3.986155      2.742520      9.223932
  F      -2.815966      3.352331      9.544322
  C      -5.171113      3.482780      9.154781
  C      -5.197289      4.959921      9.414146
  O      -4.552649      5.476332     10.314348
  C      -6.038385      5.802360      8.440851
  C      -5.827346      5.329637      7.024447
  C      -6.882680      4.793082      6.266676
  C      -6.584527      4.111819      5.089036
  N      -5.333094      3.969441      4.652130
  C      -4.302356      4.576657      5.315005
  C      -4.528937      5.271768      6.523037
  C      -6.343285      2.823700      8.754941
  C      -3.415825     -3.288803      8.223414
  C      -3.296443     -3.516135      6.731504
  O      -4.145889     -4.139912      6.096603
  N      -2.184656     -2.949671      6.149938
  C      -1.801604     -2.949790      4.795796
  C      -0.484097     -2.559392      4.500733
  C      -0.042948     -2.496193      3.184370
  C      -0.928765     -2.803039      2.159975
  F      -0.455357     -2.747867      0.883738
  C      -2.249613     -3.184996      2.409070
  C      -3.275322     -3.484991      1.345538
  O      -4.105613     -4.360983      1.532424
  C      -3.330117     -2.584466      0.110333
  C      -3.716597     -1.194707      0.565999
  C      -5.073570     -0.887780      0.791516
  C      -5.392942      0.318785      1.405065
  N      -4.458782      1.193851      1.788284
  C      -3.138506      0.950625      1.508351
  C      -2.741910     -0.258362      0.889100
  C      -2.669519     -3.275243      3.745829
  C      -7.374828     -6.579325     13.161104
  C      -7.405289     -6.939438     11.689369
  O      -7.436098     -8.106640     11.303829
  N      -7.361235     -5.853865     10.840303
  C      -7.317155     -5.826849      9.435800
  C      -7.370481     -6.983762      8.633960
  C      -7.325264     -6.858745      7.249127
  C      -7.225654     -5.605080      6.658668
  F      -7.187712     -5.560185      5.305385
  C      -7.161761     -4.429988      7.423536
  C      -7.019693     -3.036645      6.898871
  O      -6.921258     -2.108576      7.706587
  C      -7.001063     -2.794573      5.404380
  C      -6.821013     -1.359150      4.994321
  C      -7.905055     -0.616214      4.505629
  C      -7.652266      0.682651      4.068196
  N      -6.456758      1.271433      4.094493
  C      -5.393645      0.587836      4.608348
  C      -5.568685     -0.756779      5.052871
  C      -7.214414     -4.579331      8.818418
  H     -10.164625      0.466736      6.440583
  H      -9.316733     -0.835342      7.321398
  H     -10.575025      0.148988      8.136302
  H      -7.297943     -0.223670      7.753391
  H      -5.103267     -0.300262      8.218398
  H      -2.999680      0.858354      8.933710
  H      -5.732656      6.847141      8.591024
  H      -7.101596      5.720740      8.718786
  H      -7.907852      4.818579      6.634901
  H      -7.356050      3.600919      4.513480
  H      -3.692637      5.686056      7.087777
  H      -7.281100      3.365885      8.687378
  H      -2.505956     -2.886422      8.687338
  H      -4.244967     -2.588436      8.403538
  H      -3.683040     -4.239727      8.701465
  H      -1.521270     -2.515741      6.785373
  H       0.202906     -2.305810      5.311077
  H       0.981823     -2.213293      2.943622
  H      -2.354186     -2.571438     -0.391335
  H      -4.085111     -3.009437     -0.562784
  H      -5.859700     -1.596244      0.532029
  H      -6.424731      0.577842      1.640838
  H      -1.687784     -0.472195      0.718103
  H      -3.690539     -3.585599      3.950563
  H      -8.124817     -7.183701     13.685637
  H      -6.388786     -6.855596     13.563280
  H      -7.551413     -5.515394     13.365606
  H      -7.336198     -4.940896     11.285479
  H      -7.448176     -7.960434      9.104015
  H      -7.364021     -7.740556      6.609144
  H      -7.932952     -3.208379      4.985482
  H      -6.194860     -3.422952      4.995130
  H      -8.905158     -1.046170      4.440036
  H      -8.469656      1.284887      3.652838
  H      -4.717244     -1.346124      5.389176
  H      -7.164521     -3.665357      9.414412
  N      -4.550828      4.019592      2.028341
  N      -5.474779      4.530996      1.222372
  H      -6.438408      4.403414      1.546813
  H      -5.280225      5.491026      0.927882
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705250179643
  N      -3.130447      4.280301      4.693479
  Mo     -3.874766      2.892189      3.233145
  N      -4.214380      1.255784      4.631863
  C      -3.117276      0.545014      5.273273
  C      -1.983995      1.476759      5.672567
  N      -1.461706      2.197374      4.519252
  C      -0.846635      3.488530      4.807462
  C      -1.873380      4.462498      5.378079
  C      -0.666617      1.391564      3.598139
  C      -0.965388      1.846709      2.165131
  N      -2.392453      1.939744      2.007902
  H      -1.482860      5.492193      5.272601
  H      -1.997589      4.289000      6.464468
  H      -0.462670      3.882570      3.855213
  H       0.016480      3.398958      5.499243
  H      -0.507154      1.150348      1.443555
  H      -0.517169      2.836272      1.977317
  H      -0.972009      0.340898      3.698470
  H       0.416835      1.449071      3.828120
  H      -3.468819      0.053428      6.197664
  H      -2.733012     -0.268214      4.623561
  H      -2.374501      2.211566      6.389475
  H      -1.191494      0.895889      6.193224
  C      -9.800982      0.206813      7.374620
  C      -8.795646      1.253434      7.811143
  O      -9.138158      2.420775      8.020018
  N      -7.515310      0.783803      7.960518
  C      -6.380346      1.476598      8.397469
  C      -5.177051      0.753961      8.489253
  C      -4.006958      1.376041      8.910515
  C      -4.031535      2.725886      9.241509
  F      -2.861058      3.321295      9.585953
  C      -5.206162      3.481492      9.151140
  C      -5.218529      4.958278      9.413897
  O      -4.582618      5.465410     10.325197
  C      -6.035302      5.813133      8.430957
  C      -5.816363      5.341559      7.016452
  C      -6.870985      4.824578      6.243504
  C      -6.569839      4.143879      5.066765
  N      -5.316333      3.984612      4.642308
  C      -4.284266      4.574865      5.318941
  C      -4.513673      5.266375      6.528140
  C      -6.379464      2.836955      8.729446
  C      -3.416784     -3.222038      8.245071
  C      -3.302152     -3.471951      6.755766
  O      -4.167717     -4.081889      6.128358
  N      -2.176991     -2.944100      6.168816
  C      -1.804437     -2.956264      4.812394
  C      -0.483373     -2.586376      4.504064
  C      -0.052603     -2.536147      3.184554
  C      -0.950807     -2.835925      2.168284
  F      -0.488791     -2.789375      0.887694
  C      -2.272981     -3.201334      2.430488
  C      -3.311359     -3.500956      1.377591
  O      -4.151824     -4.362802      1.582736
  C      -3.362577     -2.607607      0.138354
  C      -3.736590     -1.213683      0.590123
  C      -5.090401     -0.888798      0.809274
  C      -5.396925      0.324058      1.415598
  N      -4.454664      1.189052      1.801317
  C      -3.135660      0.927674      1.530578
  C      -2.751842     -0.288376      0.916947
  C      -2.683148     -3.277207      3.770957
  C      -7.227396     -6.604014     13.129153
  C      -7.266224     -6.954395     11.654779
  O      -7.293997     -8.119251     11.261187
  N      -7.248218     -5.863180     10.813044
  C      -7.247437     -5.826852      9.407561
  C      -7.314373     -6.979268      8.599937
  C      -7.313727     -6.844916      7.215256
  C      -7.244358     -5.586611      6.630497
  F      -7.253077     -5.531377      5.276664
  C      -7.168893     -4.417041      7.400331
  C      -7.059521     -3.019757      6.879778
  O      -6.992045     -2.089756      7.688397
  C      -7.027369     -2.779925      5.384513
  C      -6.844445     -1.342983      4.979102
  C      -7.922952     -0.595176      4.485605
  C      -7.663976      0.705562      4.056606
  N      -6.466867      1.291648      4.093166
  C      -5.409539      0.601944      4.611327
  C      -5.591827     -0.742818      5.050661
  C      -7.177863     -4.574823      8.795156
  H     -10.218347      0.514203      6.405792
  H      -9.380982     -0.801635      7.278522
  H     -10.624281      0.196278      8.101842
  H      -7.354810     -0.200648      7.717947
  H      -5.165055     -0.301925      8.214429
  H      -3.065056      0.829580      8.969131
  H      -5.719045      6.854356      8.584547
  H      -7.102209      5.746599      8.699627
  H      -7.899740      4.864567      6.600404
  H      -7.342480      3.646385      4.480978
  H      -3.677234      5.662939      7.105360
  H      -7.309668      3.390421      8.646623
  H      -2.510482     -2.804481      8.702104
  H      -4.253329     -2.527528      8.411184
  H      -3.670438     -4.167194      8.742620
  H      -1.500685     -2.516429      6.795036
  H       0.213568     -2.340633      5.308511
  H       0.974212     -2.270409      2.933087
  H      -2.391214     -2.608240     -0.371537
  H      -4.126311     -3.026465     -0.529132
  H      -5.883901     -1.587860      0.547030
  H      -6.427062      0.598500      1.642207
  H      -1.699326     -0.514702      0.751649
  H      -3.706087     -3.576262      3.984744
  H      -7.946323     -7.241344     13.659166
  H      -6.226351     -6.831689     13.523055
  H      -7.455340     -5.549804     13.335537
  H      -7.220037     -4.952533     11.262782
  H      -7.367946     -7.959704      9.065595
  H      -7.366794     -7.723637      6.572146
  H      -7.952200     -3.196937      4.953818
  H      -6.211630     -3.404232      4.988360
  H      -8.923785     -1.022165      4.410246
  H      -8.477022      1.312887      3.640067
  H      -4.746714     -1.335169      5.397584
  H      -7.120339     -3.664377      9.395944
  N      -4.506931      4.022789      2.027242
  N      -5.429452      4.541233      1.224253
  H      -6.392746      4.429472      1.556317
  H      -5.224672      5.496788      0.921541
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705336265090
  N      -3.144757      4.291869      4.681776
  Mo     -3.889246      2.899044      3.225443
  N      -4.208262      1.257577      4.622999
  C      -3.102704      0.555019      5.258890
  C      -1.975754      1.496451      5.652935
  N      -1.464946      2.223140      4.497998
  C      -0.854559      3.516400      4.786714
  C      -1.885614      4.484074      5.360045
  C      -0.668168      1.422188      3.573190
  C      -0.975612      1.878194      2.143231
  N      -2.404064      1.961776      1.991439
  H      -1.503106      5.516482      5.251251
  H      -2.003826      4.311998      6.447191
  H      -0.472984      3.912835      3.834544
  H       0.009493      3.428527      5.477341
  H      -0.515972      1.187489      1.417221
  H      -0.535278      2.871432      1.956256
  H      -0.965888      0.369518      3.674932
  H       0.415412      1.486399      3.800173
  H      -3.446337      0.062574      6.186081
  H      -2.715383     -0.256271      4.609079
  H      -2.369637      2.226308      6.373033
  H      -1.175765      0.921882      6.168728
  C      -9.768723      0.187290      7.398452
  C      -8.768820      1.235408      7.842624
  O      -9.114847      2.400328      8.058648
  N      -7.485486      0.770405      7.988055
  C      -6.349439      1.471413      8.413414
  C      -5.139272      0.758285      8.490858
  C      -3.969235      1.390902      8.896463
  C      -4.001757      2.740710      9.226897
  F      -2.830941      3.345484      9.554251
  C      -5.183234      3.486144      9.151126
  C      -5.204187      4.963124      9.411500
  O      -4.562010      5.476029     10.315379
  C      -6.037234      5.810201      8.435423
  C      -5.823738      5.338078      7.019435
  C      -6.879260      4.808627      6.256807
  C      -6.580801      4.127715      5.079218
  N      -5.328814      3.979544      4.645997
  C      -4.297251      4.580863      5.313122
  C      -4.523963      5.274162      6.522191
  C      -6.356211      2.831937      8.745204
  C      -3.412385     -3.287667      8.235583
  C      -3.295999     -3.513619      6.743224
  O      -4.155274     -4.122115      6.106585
  N      -2.176608     -2.962449      6.162531
  C      -1.798595     -2.961678      4.807142
  C      -0.480222     -2.578057      4.506999
  C      -0.044309     -2.517025      3.188929
  C      -0.935953     -2.819179      2.167910
  F      -0.466919     -2.766778      0.890009
  C      -2.257537     -3.194840      2.422431
  C      -3.289626     -3.492222      1.363958
  O      -4.124404     -4.362687      1.557140
  C      -3.343541     -2.594567      0.126931
  C      -3.725750     -1.202698      0.579944
  C      -5.081649     -0.890035      0.803740
  C      -5.396931      0.319914      1.412608
  N      -4.460159      1.193152      1.793544
  C      -3.140268      0.943499      1.516712
  C      -2.747925     -0.269030      0.901615
  C      -2.671874     -3.282842      3.760781
  C      -7.332470     -6.597177     13.146539
  C      -7.351691     -6.950253     11.672739
  O      -7.389395     -8.115458     11.281664
  N      -7.312568     -5.860930     10.828461
  C      -7.285029     -5.828239      9.423521
  C      -7.345171     -6.982432      8.618173
  C      -7.317812     -6.852477      7.233348
  C      -7.230020     -5.596381      6.646361
  F      -7.212349     -5.545545      5.292793
  C      -7.160463     -4.424114      7.414511
  C      -7.030409     -3.028947      6.892006
  O      -6.946417     -2.100218      7.700440
  C      -7.004174     -2.787126      5.397426
  C      -6.826776     -1.350695      4.990027
  C      -7.910838     -0.607417      4.501973
  C      -7.658325      0.692776      4.068001
  N      -6.463200      1.282511      4.097021
  C      -5.400528      0.598153      4.610797
  C      -5.575329     -0.747065      5.052230
  C      -7.194640     -4.578127      8.809402
  H     -10.181936      0.489320      6.426417
  H      -9.340719     -0.817975      7.306188
  H     -10.595948      0.170886      8.121091
  H      -7.319516     -0.212115      7.740857
  H      -5.125457     -0.297151      8.215779
  H      -3.022200      0.852087      8.943192
  H      -5.727357      6.853548      8.587287
  H      -7.101744      5.733852      8.710053
  H      -7.905546      4.839225      6.621527
  H      -7.353050      3.621352      4.500591
  H      -3.687261      5.681936      7.091034
  H      -7.291631      3.377868      8.673270
  H      -2.506593     -2.872642      8.696204
  H      -4.250968     -2.599444      8.416935
  H      -3.663561     -4.241967      8.716041
  H      -1.506907     -2.536593      6.796971
  H       0.211290     -2.328833      5.314925
  H       0.980993     -2.239998      2.943683
  H      -2.368900     -2.586018     -0.377124
  H      -4.101093     -3.018214     -0.544207
  H      -5.870214     -1.596240      0.545667
  H      -6.428119      0.584017      1.645582
  H      -1.694366     -0.487265      0.732652
  H      -3.693420     -3.588121      3.969755
  H      -8.084758     -7.206516     13.662622
  H      -6.348937     -6.868061     13.557711
  H      -7.519141     -5.534972     13.351997
  H      -7.286214     -4.949685     11.277056
  H      -7.413576     -7.960982      9.085694
  H      -7.362989     -7.732267      6.591039
  H      -7.931734     -3.204350      4.972486
  H      -6.191929     -3.411365      4.993839
  H      -8.910579     -1.037872      4.433848
  H      -8.475613      1.295543      3.653123
  H      -4.724316     -1.336577      5.389535
  H      -7.140408     -3.666103      9.408067
  N      -4.537890      4.023777      2.024721
  N      -5.462140      4.537314      1.220449
  H      -6.425298      4.415701      1.548858
  H      -5.264092      5.495581      0.922270
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705344289612
  N      -3.144727      4.290658      4.681484
  Mo     -3.889057      2.897992      3.224909
  N      -4.206506      1.255438      4.621816
  C      -3.100264      0.553653      5.257489
  C      -1.974087      1.496284      5.651018
  N      -1.464078      2.223372      4.495857
  C      -0.853897      3.516612      4.784817
  C      -1.885251      4.483492      5.358980
  C      -0.667242      1.422586      3.570839
  C      -0.975775      1.878183      2.141077
  N      -2.404361      1.961493      1.990212
  H      -1.503454      5.516161      5.250053
  H      -2.002655      4.311242      6.446171
  H      -0.472703      3.913523      3.832703
  H       0.010310      3.428537      5.475151
  H      -0.516517      1.187439      1.414903
  H      -0.535796      2.871485      1.953616
  H      -0.963922      0.369844      3.673014
  H       0.416359      1.487731      3.797358
  H      -3.443363      0.061380      6.185019
  H      -2.712410     -0.257630      4.607880
  H      -2.368660      2.225744      6.371094
  H      -1.173474      0.922482      6.166691
  C      -9.763559      0.182202      7.401970
  C      -8.763144      1.230368      7.844667
  O      -9.108981      2.395165      8.061651
  N      -7.479506      0.765571      7.988803
  C      -6.343367      1.467089      8.413547
  C      -5.132574      0.754929      8.489470
  C      -3.962711      1.388667      8.894077
  C      -3.996270      2.738169      9.225572
  F      -2.825541      3.343674      9.551986
  C      -5.178440      3.482468      9.151480
  C      -5.200682      4.959297      9.412500
  O      -4.559087      5.472356     10.316774
  C      -6.035451      5.805929      8.437493
  C      -5.822761      5.334572      7.021075
  C      -6.878420      4.804166      6.259433
  C      -6.580343      4.123750      5.081438
  N      -5.328604      3.977024      4.646948
  C      -4.297039      4.579084      5.313381
  C      -4.523333      5.271886      6.522831
  C      -6.351067      2.827478      8.746061
  C      -3.413442     -3.281272      8.236394
  C      -3.297248     -3.508203      6.744406
  O      -4.150959     -4.127707      6.110873
  N      -2.182764     -2.948923      6.161205
  C      -1.803548     -2.950809      4.805952
  C      -0.486157     -2.563665      4.506364
  C      -0.049048     -2.504010      3.188511
  C      -0.938651     -2.811430      2.167340
  F      -0.468534     -2.759690      0.889825
  C      -2.259466     -3.190273      2.421298
  C      -3.290156     -3.490225      1.362350
  O      -4.123804     -4.361714      1.555566
  C      -3.345019     -2.593765      0.124407
  C      -3.726818     -1.201455      0.576567
  C      -5.082707     -0.888632      0.800198
  C      -5.397761      0.320830      1.410418
  N      -4.460575      1.193248      1.792409
  C      -3.140796      0.943733      1.514733
  C      -2.748803     -0.268299      0.898685
  C      -2.675080     -3.276330      3.759429
  C      -7.350538     -6.592240     13.149062
  C      -7.368445     -6.947338     11.675769
  O      -7.398941     -8.113341     11.286371
  N      -7.324362     -5.859257     10.830054
  C      -7.289806     -5.828387      9.425250
  C      -7.343831     -6.983645      8.621079
  C      -7.310175     -6.855372      7.236211
  C      -7.222163     -5.599826      6.648077
  F      -7.197079     -5.550744      5.294561
  C      -7.158323     -4.426347      7.415209
  C      -7.027810     -3.031559      6.891740
  O      -6.943587     -2.102408      7.699600
  C      -7.001461     -2.790114      5.397027
  C      -6.824164     -1.353884      4.989432
  C      -7.908459     -0.611059      4.501348
  C      -7.656515      0.689445      4.068119
  N      -6.461633      1.279531      4.097284
  C      -5.398536      0.595372      4.610265
  C      -5.572896     -0.749898      5.051803
  C      -7.198315     -4.578838      8.810092
  H     -10.180230      0.484371      6.431475
  H      -9.334621     -0.822443      7.307992
  H     -10.588539      0.164141      8.127213
  H      -7.313229     -0.216773      7.741097
  H      -5.118408     -0.300359      8.213651
  H      -3.015054      0.850887      8.939472
  H      -5.726140      6.849388      8.589701
  H      -7.099651      5.728552      8.712951
  H      -7.904406      4.833500      6.625094
  H      -7.352680      3.616484      4.503714
  H      -3.686599      5.680624      7.090914
  H      -7.287019      3.372614      8.675238
  H      -2.509512     -2.860835      8.695776
  H      -4.255642     -2.597447      8.418193
  H      -3.659706     -4.236440      8.717585
  H      -1.516370     -2.516351      6.794444
  H       0.203632     -2.310149      5.314388
  H       0.975473     -2.223767      2.943708
  H      -2.370446     -2.585307     -0.379953
  H      -4.102823     -3.018415     -0.545830
  H      -5.871387     -1.594573      0.541640
  H      -6.428789      0.584846      1.643841
  H      -1.695255     -0.486894      0.730127
  H      -3.696378     -3.582665      3.967997
  H      -8.111760     -7.192277     13.662878
  H      -6.371976     -6.874748     13.564307
  H      -7.525448     -5.527792     13.353110
  H      -7.300600     -4.947396     11.277557
  H      -7.412409     -7.961731      9.089509
  H      -7.350145     -7.736011      6.594739
  H      -7.929038     -3.207281      4.972136
  H      -6.189240     -3.414596      4.993396
  H      -8.907981     -1.041943      4.433029
  H      -8.473981      1.291960      3.653315
  H      -4.721664     -1.339290      5.388523
  H      -7.148276     -3.666032      9.407874
  N      -4.539088      4.022582      2.024949
  N      -5.464412      4.535095      1.221268
  H      -6.427191      4.411899      1.549998
  H      -5.267781      5.493676      0.923387
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705033225698
  N      -3.143255      4.291236      4.663087
  Mo     -3.893151      2.890866      3.216453
  N      -4.199544      1.251785      4.620529
  C      -3.088316      0.555528      5.252966
  C      -1.962851      1.502751      5.637463
  N      -1.460539      2.227058      4.476984
  C      -0.850611      3.522133      4.758409
  C      -1.880846      4.489681      5.333349
  C      -0.666226      1.424466      3.551115
  C      -0.983756      1.873109      2.121201
  N      -2.413315      1.952676      1.977999
  H      -1.501454      5.522534      5.217662
  H      -1.992453      4.322573      6.421926
  H      -0.473942      3.915890      3.803209
  H       0.016565      3.437558      5.445333
  H      -0.527236      1.180116      1.395484
  H      -0.547001      2.866522      1.926897
  H      -0.959195      0.371505      3.659156
  H       0.418302      1.493470      3.771668
  H      -3.424970      0.066051      6.184456
  H      -2.701937     -0.257450      4.604651
  H      -2.356384      2.233752      6.356549
  H      -1.158077      0.933314      6.151251
  C      -9.819208      0.249420      7.497264
  C      -8.801419      1.289111      7.919982
  O      -9.130762      2.460148      8.128931
  N      -7.521951      0.810187      8.054144
  C      -6.372711      1.502559      8.458906
  C      -5.169625      0.777048      8.531402
  C      -3.988170      1.402127      8.915580
  C      -4.002770      2.756230      9.230039
  F      -2.821605      3.352205      9.535615
  C      -5.176933      3.513189      9.158496
  C      -5.180762      4.993285      9.399659
  O      -4.528985      5.511229     10.293977
  C      -6.016438      5.834993      8.421140
  C      -5.811000      5.349718      7.008181
  C      -6.869868      4.812324      6.256135
  C      -6.576813      4.122835      5.081874
  N      -5.327093      3.974795      4.641740
  C      -4.292825      4.582499      5.298776
  C      -4.513875      5.283243      6.504531
  C      -6.361104      2.866854      8.773931
  C      -3.353893     -3.220947      8.261307
  C      -3.250488     -3.467332      6.771362
  O      -4.108304     -4.097387      6.154065
  N      -2.142909     -2.912263      6.170832
  C      -1.773976     -2.932805      4.812688
  C      -0.457242     -2.554888      4.498628
  C      -0.030236     -2.511617      3.176833
  C      -0.929236     -2.825930      2.166093
  F      -0.468751     -2.791268      0.884509
  C      -2.249870     -3.195788      2.434348
  C      -3.289990     -3.501423      1.386613
  O      -4.121673     -4.371940      1.592555
  C      -3.356153     -2.614311      0.142297
  C      -3.737013     -1.219265      0.586743
  C      -5.092377     -0.907691      0.815540
  C      -5.406678      0.304290      1.421079
  N      -4.469019      1.179985      1.794245
  C      -3.150399      0.931681      1.510428
  C      -2.759095     -0.282513      0.898134
  C      -2.655265     -3.266074      3.776831
  C      -7.423603     -6.651006     13.112777
  C      -7.418792     -6.999863     11.638039
  O      -7.440878     -8.164331     11.243626
  N      -7.361646     -5.908308     10.797421
  C      -7.303858     -5.871559      9.393635
  C      -7.342691     -7.023441      8.583631
  C      -7.286649     -6.888813      7.200104
  C      -7.191046     -5.630589      6.618882
  F      -7.142878     -5.575975      5.266275
  C      -7.140901     -4.460261      7.392095
  C      -7.003366     -3.062753      6.877589
  O      -6.917682     -2.139297      7.691894
  C      -6.974535     -2.810921      5.384760
  C      -6.804136     -1.371446      4.985632
  C      -7.892009     -0.633267      4.498338
  C      -7.646853      0.669866      4.069296
  N      -6.455178      1.265986      4.100251
  C      -5.388630      0.586621      4.612466
  C      -5.556354     -0.760433      5.051714
  C      -7.203448     -4.619264      8.785544
  H     -10.239259      0.544511      6.526178
  H      -9.404742     -0.762099      7.412965
  H     -10.638782      0.251991      8.228793
  H      -7.370142     -0.177189      7.817210
  H      -5.171263     -0.281699      8.268966
  H      -3.046356      0.853997      8.957909
  H      -5.701707      6.878283      8.562912
  H      -7.079668      5.764763      8.702104
  H      -7.894228      4.844150      6.626151
  H      -7.351718      3.611293      4.511417
  H      -3.674817      5.697682      7.065022
  H      -7.291355      3.421899      8.705655
  H      -2.444884     -2.797211      8.707526
  H      -4.192766     -2.532841      8.442696
  H      -3.599218     -4.169307      8.756075
  H      -1.472148     -2.470426      6.792859
  H       0.239917     -2.295262      5.298294
  H       0.993590     -2.238634      2.921049
  H      -2.384620     -2.607629     -0.368156
  H      -4.117168     -3.045913     -0.519666
  H      -5.880943     -1.616728      0.565148
  H      -6.436874      0.567156      1.659287
  H      -1.706039     -0.499519      0.724808
  H      -3.676180     -3.565701      3.996442
  H      -8.217128     -7.226559     13.605494
  H      -6.466054     -6.971135     13.548933
  H      -7.565699     -5.582274     13.319319
  H      -7.345864     -4.998334     11.249042
  H      -7.417281     -8.003745      9.046472
  H      -7.313886     -7.766641      6.554076
  H      -7.898307     -3.230851      4.954483
  H      -6.158119     -3.429040      4.979646
  H      -8.888761     -1.069944      4.426805
  H      -8.467160      1.269064      3.655305
  H      -4.702214     -1.346857      5.386339
  H      -7.163926     -3.709063      9.388036
  N      -4.551168      4.008559      2.014868
  N      -5.479539      4.515196      1.210940
  H      -6.441318      4.390721      1.541881
  H      -5.285949      5.472900      0.908502
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705328230600
  N      -3.149428      4.291825      4.677941
  Mo     -3.893532      2.898407      3.221843
  N      -4.203804      1.253974      4.618250
  C      -3.094439      0.554324      5.250316
  C      -1.969757      1.499379      5.642411
  N      -1.464244      2.229194      4.486827
  C      -0.856569      3.523706      4.775600
  C      -1.889102      4.487326      5.352984
  C      -0.667097      1.431280      3.559541
  C      -0.980706      1.886233      2.130656
  N      -2.409860      1.965905      1.983667
  H      -1.510103      5.521072      5.244251
  H      -2.003709      4.313927      6.440277
  H      -0.478646      3.922483      3.822954
  H       0.009444      3.437160      5.463822
  H      -0.521710      1.196593      1.403273
  H      -0.543766      2.880655      1.942014
  H      -0.960013      0.377590      3.661958
  H       0.416830      1.499714      3.783319
  H      -3.433857      0.060299      6.178359
  H      -2.706399     -0.255467      4.599054
  H      -2.364820      2.226958      6.364133
  H      -1.166493      0.927173      6.155537
  C      -9.755601      0.155911      7.448287
  C      -8.755468      1.207362      7.883974
  O      -9.105400      2.368775      8.112311
  N      -7.467101      0.749786      8.007024
  C      -6.329407      1.455821      8.420756
  C      -5.114679      0.749054      8.483082
  C      -3.943757      1.387275      8.877473
  C      -3.980217      2.736226      9.211215
  F      -2.808996      3.346458      9.526785
  C      -5.166222      3.475478      9.149311
  C      -5.192411      4.951815      9.412156
  O      -4.546659      5.466064     10.312883
  C      -6.034056      5.797164      8.441814
  C      -5.824738      5.328362      7.024018
  C      -6.880955      4.795950      6.264680
  C      -6.584010      4.116947      5.085444
  N      -5.332888      3.973292      4.648027
  C      -4.301225      4.577720      5.312168
  C      -4.526461      5.269563      6.522321
  C      -6.339922      2.815693      8.755119
  C      -3.394727     -3.223215      8.240942
  C      -3.282133     -3.464796      6.750899
  O      -4.142066     -4.082582      6.124176
  N      -2.165202     -2.917795      6.160701
  C      -1.788690     -2.934589      4.804683
  C      -0.468363     -2.562368      4.499097
  C      -0.034056     -2.516854      3.179760
  C      -0.929223     -2.823072      2.163049
  F      -0.461339     -2.786974      0.884196
  C      -2.253050     -3.187373      2.423007
  C      -3.289256     -3.486138      1.369261
  O      -4.125829     -4.353338      1.569444
  C      -3.346981     -2.594398      0.127864
  C      -3.728980     -1.200677      0.575522
  C      -5.085058     -0.889595      0.800516
  C      -5.401230      0.319866      1.409951
  N      -4.464803      1.193845      1.790080
  C      -3.145284      0.946625      1.509739
  C      -2.752027     -0.265106      0.893773
  C      -2.665770     -3.260169      3.762969
  C      -7.421631     -6.589848     13.146069
  C      -7.415158     -6.947316     11.673332
  O      -7.443800     -8.113839     11.285474
  N      -7.360031     -5.860654     10.826352
  C      -7.309913     -5.832111      9.422033
  C      -7.355158     -6.988691      8.619113
  C      -7.306696     -6.862420      7.234517
  C      -7.212342     -5.607789      6.645396
  F      -7.172927     -5.560881      5.292177
  C      -7.156209     -4.433084      7.411325
  C      -7.019673     -3.039040      6.887303
  O      -6.936149     -2.109573      7.694913
  C      -6.989916     -2.798110      5.392605
  C      -6.815385     -1.361611      4.984994
  C      -7.901306     -0.621151      4.496754
  C      -7.652257      0.680310      4.064700
  N      -6.458952      1.273285      4.095077
  C      -5.394207      0.591215      4.607409
  C      -5.565463     -0.754768      5.047803
  C      -7.211289     -4.583555      8.805976
  H     -10.186895      0.460633      6.485128
  H      -9.322639     -0.845932      7.343431
  H     -10.570915      0.129870      8.184082
  H      -7.298662     -0.231041      7.754945
  H      -5.098875     -0.305733      8.205707
  H      -2.993367      0.853606      8.913364
  H      -5.727176      6.841249      8.594624
  H      -7.096879      5.716254      8.721507
  H      -7.906116      4.822304      6.632890
  H      -7.356562      3.607974      4.509507
  H      -3.689378      5.680012      7.088668
  H      -7.279081      3.356475      8.694741
  H      -2.487839     -2.803170      8.694841
  H      -4.233262     -2.533818      8.418416
  H      -3.645357     -4.172629      8.731130
  H      -1.494930     -2.483722      6.788783
  H       0.225764     -2.309268      5.303508
  H       0.992560     -2.248520      2.930330
  H      -2.373019     -2.587286     -0.377794
  H      -4.105334     -3.022279     -0.539555
  H      -5.872845     -1.597524      0.544696
  H      -6.432237      0.581977      1.645495
  H      -1.698369     -0.481539      0.723421
  H      -3.689250     -3.555559      3.976159
  H      -8.211536     -7.167346     13.642496
  H      -6.461945     -6.899755     13.584692
  H      -7.571842     -5.520735     13.345109
  H      -7.341732     -4.948072     11.272587
  H      -7.428635     -7.966112      9.088200
  H      -7.339453     -7.744044      6.593947
  H      -7.914871     -3.218246      4.965031
  H      -6.174793     -3.420735      4.991827
  H      -8.899716     -1.054476      4.427643
  H      -8.470826      1.281284      3.649782
  H      -4.713241     -1.342884      5.384379
  H      -7.167222     -3.669839      9.402836
  N      -4.548225      4.022409      2.023935
  N      -5.476085      4.532960      1.221883
  H      -6.438065      4.407266      1.551947
  H      -5.282217      5.492050      0.923891
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704674298061
  N      -3.151642      4.298572      4.689764
  Mo     -3.890320      2.906748      3.229787
  N      -4.221867      1.268656      4.629040
  C      -3.121837      0.561806      5.268591
  C      -1.993128      1.499217      5.667887
  N      -1.474703      2.224134      4.515191
  C      -0.864065      3.517095      4.805017
  C      -1.895567      4.486746      5.374664
  C      -0.675073      1.421114      3.595117
  C      -0.976683      1.873618      2.162317
  N      -2.404170      1.960713      2.005920
  H      -1.509462      5.518120      5.268556
  H      -2.019356      4.314167      6.461152
  H      -0.479839      3.912834      3.853600
  H      -0.001944      3.429420      5.498007
  H      -0.516447      1.178499      1.440923
  H      -0.532742      2.864871      1.973267
  H      -0.974135      0.368989      3.696874
  H       0.407835      1.484771      3.825329
  H      -3.470359      0.070643      6.194601
  H      -2.736016     -0.251620      4.619890
  H      -2.388195      2.230983      6.385331
  H      -1.197481      0.922354      6.187738
  C      -9.768831      0.183610      7.365114
  C      -8.776265      1.237521      7.813273
  O      -9.134740      2.395238      8.047300
  N      -7.487501      0.785096      7.943203
  C      -6.358208      1.489015      8.380107
  C      -5.145359      0.781181      8.460265
  C      -3.980873      1.415731      8.878531
  C      -4.021494      2.763195      9.217902
  F      -2.856046      3.371480      9.557051
  C      -5.205770      3.504063      9.138477
  C      -5.234202      4.979512      9.405025
  O      -4.600173      5.491289     10.315399
  C      -6.061141      5.827616      8.424830
  C      -5.841785      5.354336      7.010577
  C      -6.894269      4.828408      6.241281
  C      -6.590670      4.146412      5.065546
  N      -5.336735      3.993579      4.639940
  C      -4.307111      4.591301      5.313708
  C      -4.539050      5.284964      6.521334
  C      -6.373155      2.847298      8.720179
  C      -3.277358     -3.489210      8.248598
  C      -3.184468     -3.669652      6.748155
  O      -4.031902     -4.298384      6.114769
  N      -2.096858     -3.066384      6.160714
  C      -1.746914     -3.018721      4.798403
  C      -0.440158     -2.607051      4.482740
  C      -0.031838     -2.503722      3.158796
  C      -0.938467     -2.793792      2.147207
  F      -0.497626     -2.697778      0.861952
  C      -2.248847     -3.195150      2.417216
  C      -3.295390     -3.486015      1.371116
  O      -4.124795     -4.360183      1.569956
  C      -3.357893     -2.589339      0.134315
  C      -3.735351     -1.197268      0.588865
  C      -5.090695     -0.877303      0.805793
  C      -5.402501      0.334653      1.411720
  N      -4.463235      1.202730      1.798283
  C      -3.143302      0.945998      1.528105
  C      -2.754155     -0.269085      0.916165
  C      -2.636484     -3.321515      3.760915
  C      -7.328098     -6.571886     13.154737
  C      -7.354341     -6.925197     11.681077
  O      -7.378221     -8.091118     11.290598
  N      -7.312557     -5.836576     10.836307
  C      -7.290747     -5.804151      9.431134
  C      -7.350541     -6.958384      8.625505
  C      -7.329868     -6.827293      7.240664
  C      -7.248201     -5.570720      6.653731
  F      -7.234638     -5.519607      5.299869
  C      -7.178026     -4.398950      7.421848
  C      -7.053523     -3.002964      6.900373
  O      -6.959079     -2.075810      7.709475
  C      -7.038753     -2.759620      5.405472
  C      -6.855402     -1.323305      4.999812
  C      -7.936787     -0.572021      4.517641
  C      -7.677123      0.727006      4.083722
  N      -6.477986      1.308885      4.108315
  C      -5.417786      0.616369      4.616387
  C      -5.599979     -0.727639      5.057482
  C      -7.205683     -4.553886      8.816877
  H     -10.197660      0.496618      6.403459
  H      -9.333563     -0.816612      7.253040
  H     -10.587317      0.149874      8.097058
  H      -7.314151     -0.194100      7.688310
  H      -5.123370     -0.272296      8.177742
  H      -3.031693      0.881236      8.928334
  H      -5.750749      6.870693      8.577601
  H      -7.126732      5.753739      8.696316
  H      -7.922886      4.863134      6.599257
  H      -7.361362      3.642962      4.482232
  H      -3.704364      5.688561      7.096168
  H      -7.310569      3.389510      8.644500
  H      -2.381871     -3.046760      8.703662
  H      -4.143012     -2.846176      8.465251
  H      -3.475233     -4.466409      8.707790
  H      -1.427340     -2.635217      6.791506
  H       0.264045     -2.371873      5.283873
  H       0.984392     -2.205559      2.900730
  H      -2.386641     -2.582851     -0.376567
  H      -4.119867     -3.012331     -0.532266
  H      -5.881377     -1.579059      0.542042
  H      -6.433633      0.605123      1.637468
  H      -1.700593     -0.491434      0.751891
  H      -3.649584     -3.647119      3.980428
  H      -8.116201     -7.141361     13.663628
  H      -6.364708     -6.890530     13.577948
  H      -7.466648     -5.501535     13.356185
  H      -7.284575     -4.925039     11.284169
  H      -7.413607     -7.937490      9.092641
  H      -7.374938     -7.707266      6.598576
  H      -7.969606     -3.172982      4.984558
  H      -6.230174     -3.386563      4.998346
  H      -8.939500     -0.996152      4.452020
  H      -8.491120      1.335848      3.671305
  H      -4.753450     -1.323715      5.394066
  H      -7.150883     -3.642228      9.415982
  N      -4.526981      4.033315      2.023400
  N      -5.449328      4.545635      1.216150
  H      -6.413255      4.426970      1.543292
  H      -5.249299      5.502330      0.914481
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704653514352
  N      -3.119976      4.291799      4.687215
  Mo     -3.860704      2.901343      3.227294
  N      -4.206378      1.269365      4.630912
  C      -3.111472      0.558630      5.276223
  C      -1.979863      1.491257      5.677163
  N      -1.452992      2.208013      4.523709
  C      -0.836627      3.498616      4.810634
  C      -1.864831      4.474477      5.375524
  C      -0.656531      1.395203      3.609716
  C      -0.950019      1.844502      2.174295
  N      -2.376380      1.941468      2.012129
  H      -1.473215      5.503678      5.268656
  H      -1.992652      4.304327      6.461936
  H      -0.448886      3.889601      3.858632
  H       0.023812      3.408837      5.505553
  H      -0.491999      1.143720      1.456961
  H      -0.498358      2.831898      1.983427
  H      -0.963488      0.345361      3.715568
  H       0.426060      1.452418      3.843352
  H      -3.466517      0.071103      6.201629
  H      -2.726185     -0.257767      4.630808
  H      -2.373137      2.227462      6.390944
  H      -1.189557      0.911208      6.201927
  C      -9.798199      0.257672      7.327536
  C      -8.797175      1.300212      7.782787
  O      -9.143083      2.462803      8.011709
  N      -7.515156      0.832235      7.926818
  C      -6.381937      1.523761      8.373417
  C      -5.178490      0.801970      8.468435
  C      -4.010938      1.424361      8.896392
  C      -4.038734      2.772922      9.231350
  F      -2.869299      3.367949      9.580878
  C      -5.213040      3.527455      9.137005
  C      -5.226358      5.004652      9.394931
  O      -4.598380      5.514509     10.310372
  C      -6.037525      5.854660      8.403636
  C      -5.813226      5.371549      6.993425
  C      -6.865567      4.849775      6.221052
  C      -6.561186      4.162057      5.048985
  N      -5.306548      4.000363      4.628691
  C      -4.276148      4.592697      5.305897
  C      -4.508565      5.290109      6.511492
  C      -6.383841      2.883511      8.708663
  C      -3.627656     -3.439170      8.233692
  C      -3.468548     -3.624457      6.740106
  O      -4.295732     -4.242016      6.069955
  N      -2.345416     -3.040608      6.200644
  C      -1.933731     -3.006603      4.855304
  C      -0.612713     -2.603430      4.594177
  C      -0.146203     -2.513525      3.288154
  C      -1.008599     -2.810297      2.240318
  F      -0.511111     -2.726045      0.975075
  C      -2.330716     -3.206018      2.456443
  C      -3.334464     -3.501103      1.370378
  O      -4.179576     -4.365325      1.544781
  C      -3.355904     -2.600681      0.135313
  C      -3.725663     -1.205863      0.588012
  C      -5.079589     -0.874192      0.795494
  C      -5.384608      0.338785      1.403477
  N      -4.440159      1.198853      1.795964
  C      -3.120850      0.931217      1.533151
  C      -2.738617     -0.287446      0.924640
  C      -2.777575     -3.316079      3.782421
  C      -7.117937     -6.636796     13.124594
  C      -7.155502     -6.979952     11.648630
  O      -7.162873     -8.143192     11.249516
  N      -7.146351     -5.884457     10.811856
  C      -7.148683     -5.841306      9.406737
  C      -7.199853     -6.990703      8.594031
  C      -7.205095     -6.850231      7.209914
  C      -7.158095     -5.588209      6.630974
  F      -7.169638     -5.526643      5.277452
  C      -7.098717     -4.420531      7.406475
  C      -7.009688     -3.019488      6.891645
  O      -6.931705     -2.094487      7.704459
  C      -7.002367     -2.769774      5.397508
  C      -6.830523     -1.330613      4.997056
  C      -7.916006     -0.582803      4.518880
  C      -7.661742      0.717650      4.085141
  N      -6.464646      1.304395      4.108319
  C      -5.401760      0.615406      4.614942
  C      -5.578127     -0.729445      5.054406
  C      -7.098768     -4.585150      8.800410
  H     -10.224523      0.580085      6.367741
  H      -9.369834     -0.744833      7.210362
  H     -10.617431      0.225010      8.058893
  H      -7.351501     -0.149266      7.674125
  H      -5.165783     -0.252184      8.188610
  H      -3.068603      0.878814      8.956802
  H      -5.718292      6.895657      8.552554
  H      -7.105778      5.792166      8.667344
  H      -7.895694      4.893491      6.573600
  H      -7.332667      3.662132      4.463675
  H      -3.673898      5.690306      7.088653
  H      -7.313587      3.437087      8.620886
  H      -2.751329     -3.000566      8.727947
  H      -4.498297     -2.790147      8.408083
  H      -3.852726     -4.413875      8.685795
  H      -1.700531     -2.613254      6.859140
  H       0.056175     -2.362595      5.423422
  H       0.881136     -2.220204      3.072233
  H      -2.373990     -2.604142     -0.354603
  H      -4.109324     -3.011795     -0.548336
  H      -5.874725     -1.568323      0.525115
  H      -6.414744      0.618321      1.622095
  H      -1.685890     -0.519970      0.768862
  H      -3.801845     -3.631393      3.960818
  H      -7.871800     -7.243222     13.642544
  H      -6.134188     -6.914626     13.529417
  H      -7.300097     -5.574770     13.335821
  H      -7.130377     -4.975853     11.266324
  H      -7.235643     -7.973919      9.055360
  H      -7.244515     -7.726447      6.562433
  H      -7.932174     -3.187912      4.978696
  H      -6.190556     -3.388313      4.984097
  H      -8.917190     -1.010664      4.454078
  H      -8.478472      1.322997      3.672998
  H      -4.728060     -1.322780      5.386447
  H      -7.051837     -3.676692      9.405004
  N      -4.486912      4.029917      2.016766
  N      -5.407659      4.546431      1.210366
  H      -6.371446      4.434886      1.540570
  H      -5.202147      5.501184      0.906129
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704959013286
  N      -3.167112      4.307076      4.665611
  Mo     -3.913942      2.906077      3.218005
  N      -4.181551      1.255122      4.615601
  C      -3.051816      0.572367      5.231988
  C      -1.934962      1.533753      5.607094
  N      -1.456427      2.271657      4.444375
  C      -0.862610      3.573884      4.726226
  C      -1.899982      4.520061      5.322045
  C      -0.660770      1.487206      3.503508
  C      -1.004652      1.937110      2.080274
  N      -2.437268      1.995354      1.956192
  H      -1.538426      5.559772      5.210646
  H      -1.995401      4.342071      6.410401
  H      -0.505543      3.979873      3.768571
  H       0.015279      3.498092      5.400515
  H      -0.547198      1.255118      1.344771
  H      -0.586309      2.938231      1.885096
  H      -0.933093      0.429286      3.609762
  H       0.425154      1.573722      3.710578
  H      -3.369977      0.072941      6.165021
  H      -2.659266     -0.229862      4.574997
  H      -2.329599      2.254839      6.335507
  H      -1.116296      0.972451      6.107661
  C      -9.732107      0.155109      7.417108
  C      -8.732625      1.190112      7.890183
  O      -9.072825      2.355621      8.112149
  N      -7.451673      0.718080      8.038147
  C      -6.312380      1.416254      8.462141
  C      -5.102482      0.702001      8.535070
  C      -3.928731      1.338091      8.924618
  C      -3.958838      2.689909      9.247824
  F      -2.784483      3.295523      9.561414
  C      -5.140758      3.434811      9.179717
  C      -5.161079      4.912827      9.436585
  O      -4.515898      5.426855     10.337855
  C      -6.017200      5.757904      8.477489
  C      -5.820944      5.299272      7.054094
  C      -6.881700      4.760902      6.305484
  C      -6.593103      4.090276      5.119365
  N      -5.346190      3.961191      4.665987
  C      -4.313101      4.575218      5.318098
  C      -4.529305      5.259615      6.534198
  C      -6.316668      2.778535      8.787249
  C      -3.359493     -3.233339      8.215906
  C      -3.248666     -3.478455      6.726565
  O      -4.103617     -4.106176      6.103186
  N      -2.140652     -2.915155      6.132225
  C      -1.764554     -2.926345      4.775765
  C      -0.451762     -2.528785      4.471905
  C      -0.017096     -2.474241      3.152878
  C      -0.906803     -2.791538      2.135149
  F      -0.434591     -2.749649      0.858017
  C      -2.225932     -3.176771      2.393149
  C      -3.261062     -3.480234      1.339839
  O      -4.089233     -4.356033      1.538888
  C      -3.343282     -2.577274      0.106772
  C      -3.734839     -1.189106      0.567146
  C      -5.091323     -0.897291      0.815466
  C      -5.414537      0.307140      1.432002
  N      -4.483989      1.194416      1.795497
  C      -3.166031      0.965840      1.493219
  C      -2.765856     -0.240117      0.870277
  C      -2.635273     -3.267302      3.733109
  C      -7.598429     -6.526915     13.183132
  C      -7.541856     -6.903314     11.716284
  O      -7.571098     -8.074246     11.342346
  N      -7.457332     -5.827731     10.857323
  C      -7.368899     -5.817567      9.454754
  C      -7.398529     -6.984280      8.666145
  C      -7.312689     -6.876817      7.281744
  C      -7.195860     -5.630635      6.679176
  F      -7.122415     -5.601423      5.327351
  C      -7.152474     -4.445900      7.431221
  C      -6.992101     -3.059921      6.892474
  O      -6.937465     -2.118444      7.688661
  C      -6.921605     -2.836488      5.396667
  C      -6.756573     -1.402077      4.978867
  C      -7.849203     -0.679989      4.479744
  C      -7.618591      0.625776      4.053128
  N      -6.435081      1.236966      4.091674
  C      -5.362140      0.572907      4.610662
  C      -5.515455     -0.776315      5.050939
  C      -7.247124     -4.577523      8.825602
  H     -10.129225      0.470623      6.442290
  H      -9.306011     -0.849939      7.318376
  H     -10.569708      0.132382      8.127757
  H      -7.288638     -0.264899      7.791390
  H      -5.093189     -0.355148      8.265037
  H      -2.980966      0.799965      8.963433
  H      -5.714373      6.802753      8.633046
  H      -7.076721      5.669509      8.766946
  H      -7.902251      4.775073      6.686806
  H      -7.367408      3.576931      4.549889
  H      -3.689515      5.678761      7.090004
  H      -7.252588      3.323950      8.720463
  H      -2.457401     -2.795500      8.662607
  H      -4.208104     -2.556932      8.396165
  H      -3.591888     -4.185310      8.709928
  H      -1.477267     -2.469977      6.760022
  H       0.237065     -2.263276      5.276845
  H       1.005001     -2.187935      2.904947
  H      -2.375985     -2.555494     -0.410629
  H      -4.105168     -3.009000     -0.553944
  H      -5.873439     -1.615992      0.572657
  H      -6.444890      0.553642      1.687311
  H      -1.712650     -0.441443      0.682086
  H      -3.651827     -3.586707      3.945579
  H      -8.412964     -7.088644     13.657515
  H      -6.659392     -6.845135     13.658957
  H      -7.741010     -5.453900     13.365710
  H      -7.448903     -4.909668     11.292397
  H      -7.489717     -7.954950      9.145954
  H      -7.333209     -7.766333      6.651695
  H      -7.832282     -3.269978      4.951907
  H      -6.091712     -3.455668      5.021085
  H      -8.840893     -1.127435      4.407320
  H      -8.446698      1.216049      3.641866
  H      -4.655766     -1.350848      5.393069
  H      -7.214236     -3.656148      9.411300
  N      -4.602303      4.022416      2.032386
  N      -5.548574      4.523851      1.246174
  H      -6.503462      4.387161      1.592008
  H      -5.369920      5.485391      0.946563
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704952518804
  N      -3.151782      4.298449      4.663142
  Mo     -3.894700      2.896881      3.214504
  N      -4.204395      1.263556      4.623851
  C      -3.092674      0.562560      5.251065
  C      -1.966019      1.508238      5.638049
  N      -1.462472      2.236385      4.480112
  C      -0.858150      3.533880      4.762878
  C      -1.891877      4.497459      5.337779
  C      -0.663474      1.437753      3.554875
  C      -0.983001      1.882337      2.124185
  N      -2.412830      1.956590      1.981065
  H      -1.514351      5.531454      5.226244
  H      -2.006285      4.326957      6.425550
  H      -0.483690      3.929819      3.807633
  H       0.009872      3.452791      5.449310
  H      -0.523971      1.189429      1.399912
  H      -0.549963      2.876949      1.927658
  H      -0.949645      0.383244      3.663559
  H       0.420605      1.513196      3.775612
  H      -3.428480      0.069954      6.181285
  H      -2.707083     -0.247416      4.598741
  H      -2.358932      2.236852      6.359896
  H      -1.161941      0.936290      6.150098
  C      -9.763478      0.194971      7.396537
  C      -8.763737      1.240841      7.845466
  O      -9.112381      2.401409      8.080207
  N      -7.477610      0.778745      7.976864
  C      -6.340681      1.480856      8.399338
  C      -5.127475      0.771736      8.467790
  C      -3.957355      1.409186      8.866343
  C      -3.993289      2.758633      9.198384
  F      -2.822423      3.367381      9.518566
  C      -5.178259      3.499162      9.132322
  C      -5.205529      4.975365      9.396069
  O      -4.553322      5.490555     10.291500
  C      -6.037898      5.821712      8.418469
  C      -5.827721      5.345779      7.003136
  C      -6.883969      4.811777      6.244665
  C      -6.586556      4.126542      5.069139
  N      -5.335206      3.980206      4.633281
  C      -4.303874      4.586730      5.295711
  C      -4.528998      5.282630      6.503569
  C      -6.350875      2.840657      8.733606
  C      -3.332219     -3.328267      8.291998
  C      -3.226852     -3.554303      6.798927
  O      -4.073926     -4.191791      6.174604
  N      -2.131220     -2.969752      6.203981
  C      -1.766853     -2.959523      4.844532
  C      -0.460291     -2.546162      4.533448
  C      -0.036616     -2.477196      3.211696
  C      -0.930410     -2.797805      2.198368
  F      -0.470669     -2.738877      0.917410
  C      -2.243289     -3.197392      2.463485
  C      -3.282023     -3.504752      1.414654
  O      -4.109999     -4.379587      1.618556
  C      -3.347799     -2.621678      0.166778
  C      -3.730532     -1.223847      0.602619
  C      -5.086641     -0.911400      0.825565
  C      -5.403390      0.304036      1.423066
  N      -4.467100      1.181286      1.796171
  C      -3.147887      0.932414      1.516747
  C      -2.754373     -0.283710      0.909892
  C      -2.642645     -3.298368      3.805737
  C      -7.333526     -6.656626     13.112683
  C      -7.366436     -6.993243     11.635374
  O      -7.420613     -8.153588     11.232104
  N      -7.319483     -5.895372     10.802405
  C      -7.310401     -5.847607      9.397725
  C      -7.394554     -6.992178      8.580953
  C      -7.385481     -6.847639      7.197284
  C      -7.291293     -5.586398      6.622715
  F      -7.292742     -5.520673      5.270015
  C      -7.196755     -4.423190      7.402524
  C      -7.055038     -3.024524      6.892585
  O      -6.945803     -2.105605      7.709130
  C      -7.027771     -2.767866      5.400383
  C      -6.839354     -1.328736      5.008205
  C      -7.923807     -0.571197      4.544122
  C      -7.667631      0.732757      4.125275
  N      -6.466877      1.310710      4.140314
  C      -5.401218      0.611388      4.626988
  C      -5.581608     -0.735850      5.061191
  C      -7.213542     -4.591896      8.796030
  H     -10.191344      0.510535      6.435204
  H      -9.330082     -0.805448      7.281858
  H     -10.580990      0.160691      8.129712
  H      -7.310266     -0.201783      7.723882
  H      -5.112400     -0.283682      8.191412
  H      -3.007816      0.874288      8.906213
  H      -5.724518      6.864434      8.567493
  H      -7.102017      5.748985      8.695352
  H      -7.909558      4.841450      6.611336
  H      -7.358945      3.615867      4.494310
  H      -3.691923      5.694124      7.069133
  H      -7.289237      3.382206      8.670318
  H      -2.439134     -2.871779      8.737960
  H      -4.197352     -2.676725      8.484084
  H      -3.535292     -4.291051      8.778257
  H      -1.468606     -2.522411      6.830999
  H       0.232457     -2.281657      5.335396
  H       0.980629     -2.179067      2.957774
  H      -2.376519     -2.616619     -0.343912
  H      -4.108581     -3.056610     -0.493193
  H      -5.874267     -1.622131      0.577213
  H      -6.434338      0.567709      1.656271
  H      -1.700843     -0.500078      0.739895
  H      -3.654591     -3.628752      4.023225
  H      -8.113139     -7.237859     13.621016
  H      -6.364305     -6.975748     13.522638
  H      -7.475089     -5.589901     13.330201
  H      -7.278574     -4.989477     11.260622
  H      -7.466847     -7.974953      9.038904
  H      -7.449402     -7.719708      6.546107
  H      -7.961691     -3.169925      4.974787
  H      -6.224582     -3.397236      4.985949
  H      -8.927993     -0.992408      4.485873
  H      -8.487062      1.347959      3.733467
  H      -4.730799     -1.336083      5.380247
  H      -7.140051     -3.687137      9.403558
  N      -4.550816      4.014451      2.010968
  N      -5.483346      4.522297      1.212505
  H      -6.442963      4.402242      1.551553
  H      -5.288818      5.478669      0.906202
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705309180873
  N      -3.147580      4.295002      4.683207
  Mo     -3.891503      2.902768      3.225767
  N      -4.209026      1.261122      4.624861
  C      -3.101568      0.557992      5.255725
  C      -1.974990      1.499625      5.650476
  N      -1.465743      2.227950      4.495820
  C      -0.856901      3.521988      4.784247
  C      -1.888326      4.486922      5.361161
  C      -0.668760      1.428069      3.570455
  C      -0.981257      1.880456      2.140039
  N      -2.409987      1.962928      1.992335
  H      -1.506831      5.519982      5.254490
  H      -2.005387      4.312383      6.448055
  H      -0.479338      3.920226      3.831175
  H       0.009424      3.435255      5.472086
  H      -0.523404      1.187874      1.414687
  H      -0.542069      2.873489      1.949190
  H      -0.961986      0.374229      3.674738
  H       0.415116      1.496744      3.794319
  H      -3.442502      0.062296      6.182309
  H      -2.714649     -0.251020      4.602395
  H      -2.368940      2.228028      6.371984
  H      -1.174171      0.924659      6.164275
  C      -9.760880      0.188773      7.409990
  C      -8.760221      1.238630      7.848484
  O      -9.110597      2.399117      8.081173
  N      -7.473054      0.779192      7.975181
  C      -6.336799      1.480826      8.399483
  C      -5.124398      0.770784      8.469104
  C      -3.954953      1.404974      8.874439
  C      -3.990352      2.753065      9.211605
  F      -2.820101      3.359692      9.537510
  C      -5.174250      3.495242      9.143360
  C      -5.199983      4.970672      9.409594
  O      -4.557424      5.482871     10.313715
  C      -6.035709      5.817995      8.436283
  C      -5.825117      5.345436      7.020266
  C      -6.881401      4.816804      6.258187
  C      -6.583902      4.135337      5.080486
  N      -5.332204      3.985354      4.646637
  C      -4.299971      4.585401      5.313855
  C      -4.525558      5.278300      6.523291
  C      -6.346382      2.839587      8.737825
  C      -3.407924     -3.321771      8.241301
  C      -3.288444     -3.541941      6.748259
  O      -4.134589     -4.169259      6.112356
  N      -2.180172     -2.969467      6.167023
  C      -1.804251     -2.962499      4.811033
  C      -0.489497     -2.568059      4.508525
  C      -0.058423     -2.498695      3.189213
  C      -0.950859     -2.804874      2.169899
  F      -0.487286     -2.742606      0.890533
  C      -2.268538     -3.191532      2.427105
  C      -3.303480     -3.487065      1.371620
  O      -4.134132     -4.361926      1.563306
  C      -3.358156     -2.592782      0.132507
  C      -3.737429     -1.199388      0.582681
  C      -5.092782     -0.883867      0.805999
  C      -5.405892      0.326746      1.414749
  N      -4.467402      1.198100      1.796240
  C      -3.148292      0.945907      1.518261
  C      -2.758117     -0.267484      0.903954
  C      -2.678290     -3.285997      3.766563
  C      -7.385075     -6.592134     13.149216
  C      -7.377850     -6.949587     11.676429
  O      -7.392240     -8.116527     11.288872
  N      -7.329601     -5.862840     10.829280
  C      -7.283152     -5.834246      9.424759
  C      -7.320945     -6.991289      8.622065
  C      -7.276569     -6.864874      7.237319
  C      -7.193193     -5.609652      6.647827
  F      -7.156373     -5.562299      5.294474
  C      -7.144853     -4.434617      7.413464
  C      -7.018953     -3.040093      6.888778
  O      -6.947409     -2.109096      7.695705
  C      -6.977703     -2.801412      5.393708
  C      -6.809544     -1.363930      4.986101
  C      -7.898290     -0.628889      4.495723
  C      -7.655378      0.674735      4.066131
  N      -6.465003      1.273605      4.098410
  C      -5.397591      0.595662      4.610524
  C      -5.563197     -0.750425      5.051545
  C      -7.195573     -4.585157      8.808243
  H     -10.193520      0.498947      6.449286
  H      -9.328920     -0.812924      7.299513
  H     -10.575251      0.159817      8.146774
  H      -7.305449     -0.201515      7.722446
  H      -5.108381     -0.283268      8.189026
  H      -3.006160      0.868927      8.916137
  H      -5.724459      6.860982      8.587794
  H      -7.099409      5.742458      8.714404
  H      -7.907737      4.849103      6.622709
  H      -7.357304      3.630077      4.502487
  H      -3.688187      5.684153      7.092506
  H      -7.283942      3.382593      8.672595
  H      -2.514332     -2.880464      8.701255
  H      -4.266656     -2.659672      8.425505
  H      -3.630440     -4.283826      8.720576
  H      -1.517915     -2.530821      6.800347
  H       0.202183     -2.315843      5.315334
  H       0.963675     -2.212230      2.941386
  H      -2.383643     -2.586687     -0.372548
  H      -4.116881     -3.017653     -0.536418
  H      -5.882528     -1.588763      0.547874
  H      -6.436594      0.592859      1.646891
  H      -1.704655     -0.486463      0.734837
  H      -3.697295     -3.598687      3.976939
  H      -8.182632     -7.162070     13.642525
  H      -6.430385     -6.910067     13.592491
  H      -7.528078     -5.521758     13.346968
  H      -7.318079     -4.949978     11.275171
  H      -7.385119     -7.969242      9.091446
  H      -7.303738     -7.746954      6.597128
  H      -7.895814     -3.228374      4.958282
  H      -6.154874     -3.419187      5.001642
  H      -8.894260     -1.067471      4.423860
  H      -8.476533      1.272088      3.650877
  H      -4.709148     -1.333019      5.393266
  H      -7.157460     -3.671108      9.404987
  N      -4.539664      4.028971      2.025648
  N      -5.468694      4.542031      1.226449
  H      -6.429702      4.422323      1.561643
  H      -5.271490      5.499371      0.924988
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704923373555
  N      -3.140871      4.275134      4.667270
  Mo     -3.884786      2.882136      3.210591
  N      -4.194530      1.239613      4.609694
  C      -3.083694      0.536238      5.235167
  C      -1.958034      1.480124      5.627708
  N      -1.454189      2.213295      4.473817
  C      -0.847508      3.507921      4.764468
  C      -1.880776      4.469961      5.343167
  C      -0.656810      1.416495      3.545778
  C      -0.972689      1.871602      2.117609
  N      -2.402016      1.949998      1.972475
  H      -1.502379      5.504170      5.236536
  H      -1.995729      4.294696      6.430109
  H      -0.470460      3.908177      3.812033
  H       0.018967      3.420860      5.452060
  H      -0.514192      1.182792      1.389108
  H      -0.536964      2.866551      1.928910
  H      -0.947266      0.361737      3.649558
  H       0.427125      1.487412      3.768603
  H      -3.420638      0.040396      6.163127
  H      -2.698083     -0.272006      4.580588
  H      -2.351536      2.205155      6.352787
  H      -1.153915      0.906040      6.137415
  C      -9.758188      0.169759      7.441523
  C      -8.756513      1.217438      7.882196
  O      -9.098940      2.385043      8.089571
  N      -7.473430      0.750887      8.027853
  C      -6.334353      1.453698      8.444878
  C      -5.125477      0.739116      8.528825
  C      -3.953671      1.374651      8.924562
  C      -3.983543      2.727911      9.240049
  F      -2.810469      3.333469      9.558417
  C      -5.163407      3.474479      9.157688
  C      -5.181683      4.953990      9.402491
  O      -4.546296      5.473745     10.307362
  C      -6.025403      5.791866      8.427321
  C      -5.815527      5.316334      7.011660
  C      -6.871891      4.781210      6.254472
  C      -6.575469      4.100385      5.076138
  N      -5.324645      3.957345      4.637529
  C      -4.292918      4.562919      5.300373
  C      -4.517363      5.256248      6.510064
  C      -6.338190      2.818106      8.761226
  C      -3.473023     -3.104452      8.229253
  C      -3.333331     -3.374357      6.746743
  O      -4.176856     -4.012034      6.118048
  N      -2.212197     -2.828255      6.162599
  C      -1.815925     -2.870577      4.812763
  C      -0.495566     -2.491892      4.516992
  C      -0.044794     -2.468849      3.202248
  C      -0.924183     -2.803799      2.180852
  F      -0.440071     -2.788594      0.907608
  C      -2.247733     -3.176353      2.431329
  C      -3.269672     -3.498883      1.371307
  O      -4.107307     -4.363809      1.577728
  C      -3.331888     -2.613686      0.125694
  C      -3.717005     -1.219196      0.568498
  C      -5.073513     -0.910038      0.793778
  C      -5.391587      0.300050      1.401659
  N      -4.456249      1.176227      1.780165
  C      -3.136667      0.929907      1.499501
  C      -2.741805     -0.281678      0.884750
  C      -2.676417     -3.226311      3.767035
  C      -7.379136     -6.644282     13.134730
  C      -7.383784     -6.989223     11.659041
  O      -7.435949     -8.151696     11.261803
  N      -7.327767     -5.896005     10.820436
  C      -7.296939     -5.856420      9.415903
  C      -7.365986     -7.005996      8.604873
  C      -7.335323     -6.869758      7.220691
  C      -7.235903     -5.611586      6.640042
  F      -7.215975     -5.553874      5.286914
  C      -7.156819     -4.443367      7.414343
  C      -7.011209     -3.047435      6.898196
  O      -6.909531     -2.124534      7.710987
  C      -6.997072     -2.796387      5.405153
  C      -6.819177     -1.358481      5.004586
  C      -7.908189     -0.606563      4.541126
  C      -7.656140      0.694683      4.109820
  N      -6.457606      1.277598      4.121232
  C      -5.389588      0.584803      4.611469
  C      -5.563753     -0.761739      5.048632
  C      -7.193412     -4.603964      8.808361
  H     -10.173847      0.467680      6.469435
  H      -9.329567     -0.835439      7.352776
  H     -10.584157      0.155297      8.165684
  H      -7.310313     -0.234807      7.790913
  H      -5.115021     -0.318845      8.265316
  H      -3.007407      0.834724      8.975255
  H      -5.719729      6.837050      8.574957
  H      -7.088214      5.710662      8.706785
  H      -7.896958      4.808393      6.622859
  H      -7.348265      3.589586      4.502031
  H      -3.680170      5.668403      7.074919
  H      -7.272879      3.364732      8.685251
  H      -2.582423     -2.653876      8.686065
  H      -4.329038     -2.430608      8.380607
  H      -3.709979     -4.048965      8.735486
  H      -1.556449     -2.374260      6.792013
  H       0.185326     -2.214345      5.324624
  H       0.982038     -2.194661      2.960349
  H      -2.357793     -2.604813     -0.379767
  H      -4.089294     -3.047659     -0.538753
  H      -5.860438     -1.619607      0.539931
  H      -6.422877      0.560633      1.636983
  H      -1.687701     -0.497030      0.715247
  H      -3.700384     -3.524020      3.973297
  H      -8.188887     -7.198676     13.625960
  H      -6.431340     -6.992391     13.570284
  H      -7.492300     -5.572704     13.344495
  H      -7.296428     -4.987435     11.274065
  H      -7.443094     -7.986169      9.067573
  H      -7.386407     -7.745778      6.573680
  H      -7.929921     -3.207777      4.985958
  H      -6.191422     -3.421530      4.990184
  H      -8.911088     -1.031691      4.487553
  H      -8.476996      1.303713      3.711378
  H      -4.709899     -1.357890      5.366137
  H      -7.130680     -3.695355      9.411334
  N      -4.540330      4.007132      2.014112
  N      -5.470615      4.519677      1.216014
  H      -6.431217      4.396047      1.550905
  H      -5.275995      5.478460      0.917427
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705306609931
  N      -3.147561      4.294182      4.681284
  Mo     -3.887892      2.902801      3.221615
  N      -4.207893      1.262068      4.620178
  C      -3.100783      0.558331      5.252282
  C      -1.974205      1.499725      5.648037
  N      -1.463522      2.228676      4.494384
  C      -0.856265      3.523037      4.784211
  C      -1.889307      4.486142      5.361198
  C      -0.665041      1.429286      3.569739
  C      -0.975890      1.881929      2.139307
  N      -2.404596      1.963760      1.990027
  H      -1.508668      5.519724      5.256657
  H      -2.007538      4.309712      6.447658
  H      -0.478369      3.922388      3.831717
  H       0.009580      3.436585      5.472694
  H      -0.516810      1.189977      1.414159
  H      -0.536980      2.875255      1.949475
  H      -0.957747      0.375601      3.673576
  H       0.418561      1.498460      3.794998
  H      -3.442726      0.063564      6.178871
  H      -2.713415     -0.251048      4.599925
  H      -2.368498      2.227748      6.369669
  H      -1.173974      0.924298      6.162516
  C      -9.768930      0.178233      7.398334
  C      -8.770707      1.225726      7.847376
  O      -9.116636      2.391802      8.057545
  N      -7.487772      0.761186      7.997196
  C      -6.353745      1.463091      8.427191
  C      -5.145265      0.749019      8.518490
  C      -3.977368      1.383602      8.927267
  C      -4.010663      2.735601      9.248119
  F      -2.841382      3.340730      9.580555
  C      -5.190421      3.481948      9.158726
  C      -5.211889      4.960218      9.412232
  O      -4.579464      5.475432     10.321740
  C      -6.045050      5.804964      8.433606
  C      -5.829704      5.334873      7.017251
  C      -6.884300      4.807835      6.251808
  C      -6.584345      4.129637      5.073042
  N      -5.331913      3.982326      4.640851
  C      -4.301399      4.582362      5.310676
  C      -4.529317      5.272384      6.521418
  C      -6.361216      2.826226      8.748933
  C      -3.402003     -3.298073      8.236254
  C      -3.289941     -3.522108      6.743644
  O      -4.148876     -4.135470      6.111141
  N      -2.171332     -2.971914      6.159435
  C      -1.794797     -2.975239      4.803164
  C      -0.472949     -2.605367      4.501727
  C      -0.037817     -2.549580      3.183021
  C      -0.933443     -2.843138      2.162958
  F      -0.463257     -2.799602      0.885195
  C      -2.259159     -3.203568      2.418687
  C      -3.296218     -3.491648      1.362686
  O      -4.141896     -4.350241      1.561875
  C      -3.350861     -2.592573      0.126445
  C      -3.729427     -1.199379      0.579282
  C      -5.085121     -0.884095      0.801215
  C      -5.399349      0.326429      1.409593
  N      -4.461453      1.198243      1.791336
  C      -3.141948      0.946324      1.514961
  C      -2.750556     -0.266977      0.901120
  C      -2.672809     -3.286126      3.757749
  C      -7.343635     -6.575709     13.146816
  C      -7.347427     -6.932942     11.673925
  O      -7.367601     -8.099793     11.286346
  N      -7.304801     -5.846107     10.826565
  C      -7.272897     -5.817332      9.421617
  C      -7.321562     -6.974204      8.619423
  C      -7.291901     -6.848058      7.234259
  C      -7.212591     -5.592964      6.643967
  F      -7.191588     -5.545517      5.290319
  C      -7.153916     -4.417912      7.409122
  C      -7.031258     -3.023568      6.882812
  O      -6.954203     -2.091784      7.688312
  C      -7.000969     -2.785207      5.387639
  C      -6.825106     -1.348626      4.981594
  C      -7.911208     -0.603190      4.501710
  C      -7.660269      0.699459      4.074207
  N      -6.465179      1.289244      4.102300
  C      -5.400502      0.602428      4.608162
  C      -5.573633     -0.745126      5.042577
  C      -7.189769     -4.568252      8.804305
  H     -10.184537      0.484536      6.428581
  H      -9.339160     -0.825689      7.301277
  H     -10.595374      0.156962      8.121901
  H      -7.322116     -0.223456      7.758329
  H      -5.130605     -0.308311      8.250707
  H      -3.031225      0.844317      8.984516
  H      -5.736615      6.848627      8.586369
  H      -7.109672      5.727763      8.707488
  H      -7.911210      4.838043      6.614851
  H      -7.356129      3.624042      4.493046
  H      -3.693354      5.678876      7.092246
  H      -7.295765      3.372313      8.667286
  H      -2.503305     -2.862671      8.691812
  H      -4.255105     -2.629132      8.422148
  H      -3.630161     -4.257559      8.718060
  H      -1.500749     -2.544406      6.791675
  H       0.221909     -2.363492      5.308955
  H       0.990219     -2.284147      2.936435
  H      -2.377527     -2.586546     -0.380141
  H      -4.111251     -3.014720     -0.542358
  H      -5.874514     -1.589060      0.542216
  H      -6.430398      0.591982      1.641371
  H      -1.696996     -0.485767      0.733408
  H      -3.697757     -3.578605      3.967532
  H      -8.137205     -7.146142     13.646084
  H      -6.385479     -6.892718     13.583135
  H      -7.486274     -5.505440     13.345616
  H      -7.288144     -4.933362     11.272523
  H      -7.382736     -7.951957      9.089566
  H      -7.328197     -7.730017      6.594390
  H      -7.925920     -3.204763      4.959516
  H      -6.185478     -3.408142      4.988158
  H      -8.911239     -1.033197      4.435410
  H      -8.479395      1.304945      3.667104
  H      -4.722151     -1.336696      5.374358
  H      -7.143385     -3.654227      9.400520
  N      -4.535164      4.030106      2.021891
  N      -5.465152      4.544029      1.224357
  H      -6.425658      4.423969      1.560908
  H      -5.268329      5.501725      0.923742
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.704959771573
  N      -3.145902      4.283206      4.691389
  Mo     -3.900275      2.894412      3.235643
  N      -4.213164      1.249515      4.631791
  C      -3.103557      0.545655      5.257984
  C      -1.974826      1.485633      5.649513
  N      -1.469718      2.214994      4.493378
  C      -0.856104      3.506791      4.781648
  C      -1.883381      4.472776      5.363830
  C      -0.678290      1.414678      3.562977
  C      -0.995930      1.870968      2.135291
  N      -2.425313      1.956273      1.993443
  H      -1.500897      5.505422      5.256553
  H      -1.995902      4.297560      6.451080
  H      -0.480381      3.905477      3.828051
  H       0.012116      3.416157      5.466538
  H      -0.542466      1.179928      1.405781
  H      -0.555933      2.863811      1.945381
  H      -0.973332      0.361529      3.666924
  H       0.406576      1.480317      3.782699
  H      -3.441744      0.049000      6.185053
  H      -2.719623     -0.263142      4.602909
  H      -2.365349      2.213053      6.373936
  H      -1.172403      0.909143      6.158920
  C      -9.757055      0.219383      7.344318
  C      -8.755268      1.256524      7.809399
  O      -9.105563      2.407980      8.083173
  N      -7.467202      0.793959      7.917335
  C      -6.329046      1.485122      8.354887
  C      -5.116221      0.773713      8.406076
  C      -3.946264      1.398729      8.824649
  C      -3.981063      2.740143      9.188132
  F      -2.809740      3.340265      9.522380
  C      -5.164838      3.483577      9.136820
  C      -5.189663      4.954583      9.425561
  O      -4.528626      5.455740     10.322610
  C      -6.015691      5.815405      8.456335
  C      -5.811146      5.342923      7.038955
  C      -6.872124      4.818371      6.280767
  C      -6.581239      4.134203      5.102756
  N      -5.331602      3.979602      4.664641
  C      -4.294897      4.576420      5.327454
  C      -4.513437      5.270404      6.537718
  C      -6.338127      2.836065      8.722616
  C      -3.340180     -3.254526      8.267260
  C      -3.237013     -3.486612      6.774861
  O      -4.089166     -4.119908      6.153286
  N      -2.140847     -2.908502      6.175259
  C      -1.780036     -2.910790      4.814919
  C      -0.473175     -2.505083      4.494281
  C      -0.057336     -2.443421      3.169533
  C      -0.957470     -2.769039      2.163290
  F      -0.509408     -2.712171      0.878086
  C      -2.268088     -3.168093      2.438545
  C      -3.310729     -3.481733      1.396368
  O      -4.129947     -4.364527      1.601190
  C      -3.382930     -2.600911      0.148402
  C      -3.760963     -1.205339      0.591846
  C      -5.115085     -0.890851      0.824180
  C      -5.425050      0.320485      1.433267
  N      -4.484183      1.192589      1.807059
  C      -3.166757      0.940417      1.521481
  C      -2.779842     -0.272779      0.904841
  C      -2.662217     -3.254169      3.783350
  C      -7.439653     -6.612143     13.154201
  C      -7.415725     -6.969865     11.681812
  O      -7.437370     -8.136570     11.294272
  N      -7.361982     -5.883182     10.834612
  C      -7.303983     -5.854922      9.430671
  C      -7.338487     -7.012034      8.627957
  C      -7.282451     -6.886035      7.243628
  C      -7.190672     -5.631201      6.654566
  F      -7.143392     -5.584725      5.301732
  C      -7.144586     -4.455818      7.420397
  C      -7.010664     -3.061290      6.896957
  O      -6.932758     -2.132388      7.705878
  C      -6.973151     -2.819620      5.402354
  C      -6.808145     -1.381944      4.993619
  C      -7.897481     -0.650683      4.499016
  C      -7.655651      0.650774      4.062370
  N      -6.467002      1.252861      4.096059
  C      -5.400057      0.580696      4.616357
  C      -5.562817     -0.766075      5.057550
  C      -7.207666     -4.606111      8.814770
  H     -10.195604      0.556527      6.395641
  H      -9.323033     -0.777285      7.201470
  H     -10.567241      0.165840      8.084357
  H      -7.299404     -0.178278      7.633752
  H      -5.102289     -0.274169      8.103335
  H      -2.997851      0.861212      8.856565
  H      -5.692608      6.854338      8.611124
  H      -7.079943      5.749962      8.734388
  H      -7.897059      4.854704      6.648806
  H      -7.358487      3.632531      4.526908
  H      -3.672568      5.674709      7.102887
  H      -7.275332      3.380808      8.668994
  H      -2.445485     -2.798372      8.710409
  H      -4.204007     -2.601272      8.458799
  H      -3.544998     -4.215146      8.756983
  H      -1.475216     -2.459957      6.798130
  H       0.224577     -2.236954      5.290631
  H       0.958485     -2.146969      2.907985
  H      -2.412562     -2.594318     -0.364642
  H      -4.145888     -3.035224     -0.509375
  H      -5.905964     -1.597600      0.574826
  H      -6.454128      0.585094      1.674931
  H      -1.727368     -0.493122      0.731377
  H      -3.675709     -3.573750      4.008376
  H      -8.252915     -7.169533     13.636064
  H      -6.496647     -6.948329     13.608978
  H      -7.565836     -5.539923     13.352697
  H      -7.353485     -4.970391     11.280608
  H      -7.409607     -7.989673      9.096958
  H      -7.306646     -7.767957      6.603040
  H      -7.891944     -3.247660      4.969264
  H      -6.151382     -3.436407      5.006826
  H      -8.892290     -1.091619      4.426617
  H      -8.476636      1.243715      3.640540
  H      -4.706973     -1.347291      5.397518
  H      -7.171442     -3.691893      9.411423
  N      -4.552870      4.023199      2.041103
  N      -5.482264      4.540810      1.245094
  H      -6.442833      4.422093      1.581800
  H      -5.283374      5.498672      0.946422
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705369538386
  N      -3.148214      4.293559      4.677488
  Mo     -3.892467      2.899635      3.222100
  N      -4.206848      1.259784      4.623332
  C      -3.097571      0.558758      5.254253
  C      -1.970980      1.501898      5.645339
  N      -1.464124      2.229263      4.488876
  C      -0.856227      3.524194      4.775091
  C      -1.888126      4.487852      5.353210
  C      -0.667783      1.428771      3.563222
  C      -0.982753      1.879464      2.133113
  N      -2.411907      1.960465      1.987539
  H      -1.508515      5.521502      5.245536
  H      -2.003004      4.313579      6.440382
  H      -0.480673      3.922106      3.821086
  H       0.011275      3.438880      5.461616
  H      -0.525405      1.186916      1.407448
  H      -0.544826      2.872777      1.940911
  H      -0.959864      0.375085      3.669385
  H       0.416368      1.498599      3.785469
  H      -3.436687      0.065506      6.182882
  H      -2.711181     -0.251697      4.602772
  H      -2.364269      2.230816      6.366661
  H      -1.168806      0.928303      6.158671
  C      -9.763078      0.182137      7.413028
  C      -8.760643      1.229283      7.853506
  O      -9.107118      2.391931      8.080988
  N      -7.474805      0.766562      7.982852
  C      -6.337314      1.467157      8.405956
  C      -5.125847      0.755635      8.475885
  C      -3.954908      1.389453      8.877185
  C      -3.988291      2.738291      9.211738
  F      -2.816685      3.343850      9.534912
  C      -5.171275      3.481943      9.143622
  C      -5.194531      4.958021      9.408362
  O      -4.551266      5.469455     10.312445
  C      -6.032042      5.806857      8.437323
  C      -5.823233      5.338508      7.019503
  C      -6.880209      4.809241      6.258901
  C      -6.583831      4.128470      5.080553
  N      -5.332657      3.980676      4.644638
  C      -4.300199      4.582733      5.309703
  C      -4.524651      5.275557      6.519366
  C      -6.344757      2.826880      8.740955
  C      -3.392968     -3.251047      8.254180
  C      -3.280527     -3.488357      6.763491
  O      -4.137215     -4.110556      6.136666
  N      -2.167042     -2.934819      6.173023
  C      -1.793483     -2.946698      4.816107
  C      -0.475113     -2.569704      4.507933
  C      -0.045272     -2.517602      3.187329
  C      -0.942643     -2.822971      2.172270
  F      -0.479724     -2.778602      0.891886
  C      -2.264302     -3.192777      2.434949
  C      -3.303312     -3.489651      1.383753
  O      -4.139160     -4.357602      1.584154
  C      -3.359624     -2.600822      0.140414
  C      -3.738565     -1.205626      0.585700
  C      -5.093923     -0.890425      0.809512
  C      -5.407275      0.321031      1.416408
  N      -4.468806      1.193708      1.794852
  C      -3.149903      0.941983      1.515750
  C      -2.759331     -0.272244      0.903221
  C      -2.672712     -3.270848      3.775879
  C      -7.397162     -6.605067     13.138923
  C      -7.384283     -6.959058     11.665370
  O      -7.404478     -8.125027     11.275223
  N      -7.333559     -5.870515     10.820621
  C      -7.287870     -5.838883      9.416160
  C      -7.329797     -6.994022      8.611031
  C      -7.286455     -6.864771      7.226521
  C      -7.200153     -5.608483      6.639743
  F      -7.165670     -5.558269      5.286493
  C      -7.147181     -4.435179      7.407927
  C      -7.018145     -3.039703      6.886017
  O      -6.941887     -2.110626      7.694716
  C      -6.986642     -2.796739      5.391561
  C      -6.815710     -1.358631      4.988079
  C      -7.904250     -0.616785      4.508000
  C      -7.658039      0.687199      4.081817
  N      -6.464850      1.280770      4.108939
  C      -5.397507      0.597027      4.613375
  C      -5.566168     -0.750880      5.048708
  C      -7.197171     -4.588599      8.802381
  H     -10.192824      0.492352      6.450870
  H      -9.332852     -0.820437      7.304571
  H     -10.579212      0.155461      8.148039
  H      -7.309430     -0.215216      7.732927
  H      -5.111823     -0.298928      8.197497
  H      -3.006667      0.852315      8.917846
  H      -5.721429      6.849708      8.591116
  H      -7.095365      5.729859      8.716322
  H      -7.905731      4.838683      6.625906
  H      -7.357326      3.620881      4.504570
  H      -3.686921      5.683152      7.086809
  H      -7.281651      3.370963      8.675499
  H      -2.496926     -2.804859      8.704544
  H      -4.250726     -2.586810      8.435236
  H      -3.613664     -4.207679      8.745063
  H      -1.498454     -2.497424      6.800585
  H       0.220679     -2.317506      5.311188
  H       0.979550     -2.244730      2.935486
  H      -2.385819     -2.596527     -0.365701
  H      -4.119308     -3.028619     -0.525505
  H      -5.883473     -1.596647      0.554477
  H      -6.437803      0.586483      1.650210
  H      -1.705962     -0.491432      0.734350
  H      -3.695150     -3.568476      3.990949
  H      -8.209527     -7.161062     13.624231
  H      -6.452638     -6.943229     13.588747
  H      -7.521202     -5.532834     13.339236
  H      -7.320635     -4.958737     11.268623
  H      -7.396712     -7.972756      9.078360
  H      -7.317134     -7.745253      6.584296
  H      -7.909339     -3.219043      4.961254
  H      -6.168553     -3.415908      4.991645
  H      -8.902673     -1.050378      4.441136
  H      -8.479198      1.289837      3.674504
  H      -4.712332     -1.340254      5.378855
  H      -7.155541     -3.675885      9.400951
  N      -4.543896      4.024952      2.023019
  N      -5.475250      4.537455      1.226099
  H      -6.435285      4.416808      1.563743
  H      -5.279543      5.495083      0.924553
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705347223539
  N      -3.144875      4.288427      4.679026
  Mo     -3.890561      2.897173      3.221842
  N      -4.204938      1.255594      4.620504
  C      -3.095469      0.552798      5.249440
  C      -1.968330      1.494886      5.641482
  N      -1.461707      2.223907      4.485908
  C      -0.853083      3.518133      4.773777
  C      -1.884208      4.481260      5.354121
  C      -0.666494      1.424296      3.558428
  C      -0.982177      1.877293      2.129268
  N      -2.411444      1.959265      1.984715
  H      -1.504409      5.514973      5.247817
  H      -1.998331      4.305282      6.441083
  H      -0.478018      3.917368      3.820121
  H       0.014887      3.431302      5.459544
  H      -0.525667      1.185771      1.402097
  H      -0.543924      2.870703      1.938374
  H      -0.959059      0.370664      3.663444
  H       0.417833      1.493215      3.780137
  H      -3.434475      0.057574      6.176967
  H      -2.709303     -0.256212      4.596099
  H      -2.360720      2.222601      6.364422
  H      -1.166136      0.919950      6.153338
  C      -9.753133      0.181794      7.381742
  C      -8.755024      1.228188      7.833483
  O      -9.101237      2.393146      8.049301
  N      -7.472246      0.762706      7.982954
  C      -6.338002      1.462612      8.416186
  C      -5.129639      0.747834      8.503561
  C      -3.961231      1.380138      8.914311
  C      -3.994034      2.730737      9.241140
  F      -2.824154      3.334201      9.574666
  C      -5.173837      3.477531      9.156589
  C      -5.194906      4.954649      9.415918
  O      -4.556525      5.467166     10.322780
  C      -6.028802      5.802277      8.440763
  C      -5.818487      5.331268      7.023901
  C      -6.875854      4.803316      6.262990
  C      -6.580222      4.123947      5.083716
  N      -5.329373      3.976468      4.646970
  C      -4.296404      4.576910      5.312559
  C      -4.519843      5.267816      6.523708
  C      -6.345067      2.824125      8.744599
  C      -3.407988     -3.280409      8.244164
  C      -3.288539     -3.508215      6.752738
  O      -4.132520     -4.142982      6.121302
  N      -2.182988     -2.933556      6.167150
  C      -1.805962     -2.933839      4.811095
  C      -0.492508     -2.536589      4.508075
  C      -0.058884     -2.476182      3.188965
  C      -0.948365     -2.792422      2.170335
  F      -0.481102     -2.739913      0.891824
  C      -2.265914     -3.180626      2.427851
  C      -3.297517     -3.489781      1.372839
  O      -4.134328     -4.355768      1.577631
  C      -3.361071     -2.598833      0.131292
  C      -3.740200     -1.204816      0.580499
  C      -5.095252     -0.890393      0.807365
  C      -5.407839      0.320539      1.415929
  N      -4.468803      1.193150      1.793215
  C      -3.150234      0.941675      1.512137
  C      -2.760548     -0.271761      0.897616
  C      -2.677352     -3.267656      3.767202
  C      -7.389877     -6.583613     13.149749
  C      -7.374966     -6.942147     11.677296
  O      -7.396212     -8.109266     11.290702
  N      -7.327214     -5.856102     10.829169
  C      -7.283434     -5.828775      9.424555
  C      -7.325212     -6.986498      8.623283
  C      -7.283742     -6.861800      7.238284
  C      -7.199721     -5.607298      6.647369
  F      -7.167312     -5.561363      5.293914
  C      -7.147445     -4.431370      7.411728
  C      -7.021263     -3.037382      6.885068
  O      -6.945133     -2.105674      7.690694
  C      -6.986772     -2.799244      5.389917
  C      -6.814708     -1.362366      4.982958
  C      -7.902442     -0.620689      4.500895
  C      -7.654819      0.682012      4.071691
  N      -6.461641      1.275481      4.100695
  C      -5.395547      0.592533      4.608701
  C      -5.564840     -0.755237      5.044019
  C      -7.195167     -4.580290      8.806670
  H     -10.169664      0.490337      6.413240
  H      -9.322357     -0.821404      7.281406
  H     -10.579020      0.157398      8.105846
  H      -7.306259     -0.220825      7.739611
  H      -5.116100     -0.308061      8.230757
  H      -3.015195      0.840187      8.968004
  H      -5.717180      6.845039      8.593228
  H      -7.092848      5.727214      8.717384
  H      -7.901422      4.833837      6.629760
  H      -7.354169      3.617995      4.506977
  H      -3.681784      5.674910      7.091012
  H      -7.279364      3.370954      8.665698
  H      -2.523570     -2.814148      8.697141
  H      -4.281917     -2.638313      8.427236
  H      -3.605544     -4.244373      8.730571
  H      -1.522936     -2.488644      6.798508
  H       0.197153     -2.276615      5.314137
  H       0.962896     -2.188621      2.941209
  H      -2.389387     -2.591604     -0.378540
  H      -4.122669     -3.026932     -0.532262
  H      -5.885149     -1.596466      0.553023
  H      -6.437996      0.585320      1.652449
  H      -1.707419     -0.491181      0.727442
  H      -3.696044     -3.580166      3.978563
  H      -8.199458     -7.142064     13.636885
  H      -6.443604     -6.915839     13.600352
  H      -7.518938     -5.511385     13.346932
  H      -7.315723     -4.942934     11.274391
  H      -7.390318     -7.963751      9.093946
  H      -7.314325     -7.744347      6.598904
  H      -7.909461     -3.221940      4.959859
  H      -6.168693     -3.419855      4.992486
  H      -8.901142     -1.053690      4.434063
  H      -8.475021      1.284080      3.661576
  H      -4.711417     -1.344471      5.375584
  H      -7.153922     -3.665540      9.402169
  N      -4.542744      4.024904      2.025426
  N      -5.475223      4.539874      1.231371
  H      -6.434589      4.419870      1.571183
  H      -5.279024      5.497816      0.931089
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705376913191
  N      -3.147971      4.292087      4.680114
  Mo     -3.892551      2.899371      3.223745
  N      -4.204738      1.258124      4.623643
  C      -3.094285      0.556629      5.251944
  C      -1.967920      1.500033      5.643204
  N      -1.462602      2.229230      4.487135
  C      -0.855382      3.524309      4.774149
  C      -1.887302      4.486477      5.354689
  C      -0.666683      1.430290      3.559740
  C      -0.984079      1.881353      2.130265
  N      -2.413504      1.961556      1.986862
  H      -1.508574      5.520540      5.247887
  H      -2.000800      4.310764      6.441770
  H      -0.481429      3.923660      3.820111
  H       0.013096      3.438867      5.459416
  H      -0.527384      1.189377      1.403646
  H      -0.547064      2.875017      1.937824
  H      -0.957438      0.376346      3.665560
  H       0.417699      1.501104      3.780552
  H      -3.432117      0.061248      6.179860
  H      -2.707841     -0.252166      4.598499
  H      -2.360916      2.227657      6.365919
  H      -1.164856      0.926269      6.154961
  C      -9.757622      0.182043      7.388930
  C      -8.757746      1.228101      7.837702
  O      -9.104962      2.390909      8.063334
  N      -7.472995      0.764559      7.974671
  C      -6.337675      1.464085      8.405461
  C      -5.127563      0.751152      8.483377
  C      -3.958516      1.383414      8.892600
  C      -3.992274      2.732353      9.226384
  F      -2.822016      3.336455      9.557199
  C      -5.173785      3.477450      9.150517
  C      -5.196545      4.953470      9.415335
  O      -4.555226      5.464169     10.321201
  C      -6.031172      5.803140      8.442644
  C      -5.821837      5.333893      7.025130
  C      -6.879034      4.805248      6.264485
  C      -6.583123      4.125400      5.085506
  N      -5.332272      3.978451      4.648564
  C      -4.299569      4.579908      5.313712
  C      -4.523301      5.271092      6.524560
  C      -6.345651      2.823816      8.740759
  C      -3.395708     -3.240339      8.248722
  C      -3.282092     -3.482550      6.759030
  O      -4.135113     -4.112584      6.134983
  N      -2.170547     -2.927028      6.166688
  C      -1.796044     -2.942775      4.809989
  C      -0.476913     -2.568404      4.502252
  C      -0.045409     -2.520806      3.182025
  C      -0.942297     -2.826684      2.166737
  F      -0.477077     -2.787751      0.887026
  C      -2.265222     -3.192739      2.428862
  C      -3.304054     -3.490087      1.377463
  O      -4.144466     -4.352667      1.581813
  C      -3.363468     -2.598478      0.136072
  C      -3.741614     -1.203882      0.584653
  C      -5.096728     -0.888964      0.810551
  C      -5.409454      0.322091      1.418637
  N      -4.470554      1.194675      1.796204
  C      -3.151974      0.943276      1.515176
  C      -2.762014     -0.270567      0.901485
  C      -2.674804     -3.267944      3.769614
  C      -7.403167     -6.597393     13.145357
  C      -7.386027     -6.953208     11.672286
  O      -7.403580     -8.119787     11.283794
  N      -7.333870     -5.865864     10.826129
  C      -7.286383     -5.836197      9.421674
  C      -7.326450     -6.992490      8.618159
  C      -7.281665     -6.865171      7.233497
  C      -7.195976     -5.609630      6.645040
  F      -7.159965     -5.561286      5.291751
  C      -7.144985     -4.435187      7.411646
  C      -7.017157     -3.040306      6.887973
  O      -6.938288     -2.110539      7.695629
  C      -6.983561     -2.799186      5.393221
  C      -6.812612     -1.361451      4.988557
  C      -7.901312     -0.620084      4.508182
  C      -7.655193      0.683386      4.080472
  N      -6.462322      1.277484      4.108186
  C      -5.394996      0.594549      4.613693
  C      -5.563141     -0.753360      5.049177
  C      -7.195977     -4.586694      8.806245
  H     -10.182244      0.494559      6.425246
  H      -9.326609     -0.820212      7.280568
  H     -10.577763      0.153525      8.119392
  H      -7.306809     -0.217455      7.725382
  H      -5.113112     -0.303429      8.205282
  H      -3.011285      0.845012      8.939697
  H      -5.719193      6.845595      8.596456
  H      -7.094912      5.727925      8.720452
  H      -7.904510      4.834919      6.631585
  H      -7.356917      3.618596      4.509296
  H      -3.685343      5.678477      7.091817
  H      -7.281306      3.369257      8.668702
  H      -2.505098     -2.780517      8.696110
  H      -4.261895     -2.586693      8.427762
  H      -3.603471     -4.197625      8.744031
  H      -1.503514     -2.485472      6.792977
  H       0.218532     -2.315745      5.305655
  H       0.980350     -2.251027      2.930684
  H      -2.391078     -2.593252     -0.372505
  H      -4.124803     -3.025045     -0.528762
  H      -5.886545     -1.595017      0.555851
  H      -6.439698      0.587136      1.654362
  H      -1.708867     -0.489436      0.731048
  H      -3.697931     -3.563478      3.984312
  H      -8.226614     -7.141260     13.625928
  H      -6.466727     -6.948859     13.601631
  H      -7.513561     -5.523389     13.344128
  H      -7.322491     -4.953444     11.272868
  H      -7.392923     -7.970614      9.086824
  H      -7.310777     -7.746588      6.592491
  H      -7.905665     -3.222140      4.962299
  H      -6.164816     -3.418576      4.995059
  H      -8.899670     -1.053906      4.441528
  H      -8.476251      1.285449      3.672096
  H      -4.709297     -1.342392      5.380075
  H      -7.155677     -3.673105      9.403562
  N      -4.545737      4.025916      2.026686
  N      -5.479141      4.538938      1.232465
  H      -6.438261      4.418117      1.572632
  H      -5.284215      5.496777      0.931103
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705321782484
  N      -3.143775      4.289656      4.674322
  Mo     -3.884450      2.897883      3.215136
  N      -4.202715      1.257307      4.614325
  C      -3.095079      0.553793      5.245132
  C      -1.969037      1.495629      5.640944
  N      -1.459239      2.225046      4.487046
  C      -0.852148      3.519703      4.776389
  C      -1.885311      4.482760      5.353376
  C      -0.660915      1.425671      3.562171
  C      -0.972951      1.877517      2.131788
  N      -2.401797      1.958933      1.983325
  H      -1.505306      5.516513      5.248161
  H      -2.002873      4.306914      6.440022
  H      -0.474648      3.918867      3.823660
  H       0.013970      3.433603      5.464593
  H      -0.514253      1.185479      1.406476
  H      -0.534461      2.870907      1.941255
  H      -0.953133      0.371801      3.666803
  H       0.422762      1.495405      3.786740
  H      -3.436585      0.057684      6.171281
  H      -2.707578     -0.254788      4.591986
  H      -2.363528      2.223070      6.363105
  H      -1.168231      0.920579      6.154777
  C      -9.775072      0.156376      7.485612
  C      -8.770213      1.210989      7.902108
  O      -9.118923      2.372351      8.132804
  N      -7.480366      0.754657      8.013665
  C      -6.340386      1.461511      8.419296
  C      -5.125576      0.754642      8.478542
  C      -3.953161      1.393244      8.868043
  C      -3.987991      2.742818      9.199214
  F      -2.815571      3.353080      9.510426
  C      -5.173989      3.482382      9.139425
  C      -5.199969      4.958743      9.401641
  O      -4.551924      5.473679     10.300263
  C      -6.036467      5.804490      8.427288
  C      -5.824115      5.333644      7.010745
  C      -6.879287      4.804301      6.247628
  C      -6.580255      4.124346      5.069428
  N      -5.328204      3.977329      4.635754
  C      -4.297267      4.578421      5.303964
  C      -4.524275      5.269975      6.513949
  C      -6.349124      2.822207      8.750207
  C      -3.412218     -3.247369      8.249228
  C      -3.289045     -3.489331      6.760183
  O      -4.136306     -4.121859      6.130880
  N      -2.178917     -2.925742      6.173135
  C      -1.800539     -2.936575      4.817621
  C      -0.484036     -2.550312      4.513129
  C      -0.050838     -2.495378      3.193685
  C      -0.943265     -2.807336      2.176269
  F      -0.478314     -2.757115      0.896853
  C      -2.262804     -3.186943      2.435424
  C      -3.297631     -3.486998      1.381064
  O      -4.129669     -4.359757      1.576438
  C      -3.347401     -2.601571      0.135118
  C      -3.727354     -1.205719      0.577169
  C      -5.083073     -0.889138      0.796503
  C      -5.397007      0.322509      1.402792
  N      -4.458737      1.193966      1.784656
  C      -3.139283      0.941040      1.509376
  C      -2.748145     -0.273403      0.897782
  C      -2.674379     -3.267719      3.775094
  C      -7.399227     -6.599678     13.136416
  C      -7.385094     -6.953597     11.662848
  O      -7.409641     -8.119518     11.272789
  N      -7.332660     -5.865278     10.818001
  C      -7.289741     -5.833978      9.413424
  C      -7.336927     -6.989133      8.608670
  C      -7.296002     -6.860383      7.224024
  C      -7.207234     -5.604479      6.636822
  F      -7.175792     -5.554535      5.283481
  C      -7.149204     -4.431200      7.404637
  C      -7.017537     -3.036311      6.881968
  O      -6.940373     -2.106978      7.690296
  C      -6.987152     -2.794271      5.387235
  C      -6.815041     -1.356568      4.982508
  C      -7.903083     -0.613187      4.503652
  C      -7.655250      0.689949      4.075647
  N      -6.461096      1.281666      4.100895
  C      -5.394231      0.596254      4.604006
  C      -5.564337     -0.750943      5.040487
  C      -7.196606     -4.584073      8.799204
  H     -10.227850      0.461726      6.532635
  H      -9.340518     -0.843520      7.369869
  H     -10.574832      0.125735      8.238292
  H      -7.314272     -0.227398      7.764851
  H      -5.110935     -0.300832      8.203857
  H      -3.002989      0.859039      8.902870
  H      -5.726893      6.847892      8.579484
  H      -7.100259      5.727225      8.704400
  H      -7.905732      4.834116      6.611960
  H      -7.352514      3.617321      4.491308
  H      -3.687776      5.677081      7.083547
  H      -7.288608      3.362723      8.693241
  H      -2.529943     -2.774801      8.699831
  H      -4.288001     -2.605502      8.423679
  H      -3.608662     -4.206924      8.744869
  H      -1.517365     -2.480061      6.802355
  H       0.207532     -2.292596      5.318292
  H       0.972512     -2.214570      2.944621
  H      -2.371060     -2.598151     -0.366155
  H      -4.104111     -3.030207     -0.533640
  H      -5.872526     -1.594627      0.539218
  H      -6.427934      0.588995      1.633465
  H      -1.694405     -0.494162      0.732860
  H      -3.695626     -3.571389      3.987396
  H      -8.222150     -7.143470     13.618012
  H      -6.462057     -6.952282     13.590279
  H      -7.508415     -5.525819     13.336666
  H      -7.317184     -4.953485     11.265892
  H      -7.405784     -7.967542      9.076408
  H      -7.330787     -7.740901      6.582061
  H      -7.910901     -3.215800      4.958315
  H      -6.170266     -3.414491      4.986875
  H      -8.902338     -1.045138      4.438447
  H      -8.475624      1.293238      3.667629
  H      -4.710944     -1.341487      5.369972
  H      -7.150924     -3.671329      9.397445
  N      -4.532770      4.025667      2.016501
  N      -5.463680      4.540479      1.220458
  H      -6.423695      4.421058      1.558677
  H      -5.266663      5.498213      0.920023
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705386967944
  N      -3.146724      4.292444      4.675578
  Mo     -3.890801      2.898841      3.219853
  N      -4.204307      1.259405      4.621404
  C      -3.094209      0.557795      5.250301
  C      -1.967632      1.500969      5.641465
  N      -1.461553      2.229052      4.485063
  C      -0.854338      3.524340      4.771074
  C      -1.886320      4.487055      5.350578
  C      -0.665486      1.429042      3.558729
  C      -0.982363      1.878600      2.128671
  N      -2.411724      1.959039      1.984651
  H      -1.507402      5.521000      5.243331
  H      -2.000298      4.311991      6.437721
  H      -0.480247      3.922830      3.816714
  H       0.014060      3.439482      5.456533
  H      -0.525603      1.185762      1.402904
  H      -0.545063      2.871963      1.935299
  H      -0.956415      0.375175      3.665679
  H       0.418832      1.499960      3.779794
  H      -3.432586      0.062766      6.178188
  H      -2.707733     -0.251301      4.597254
  H      -2.360497      2.229226      6.363654
  H      -1.164987      0.927183      6.153866
  C      -9.759426      0.174906      7.415253
  C      -8.758722      1.223142      7.857123
  O      -9.106866      2.385047      8.085927
  N      -7.471998      0.762354      7.984765
  C      -6.335172      1.463973      8.407999
  C      -5.123622      0.752743      8.479172
  C      -3.953174      1.386636      8.881775
  C      -3.986913      2.735605      9.215428
  F      -2.815606      3.341323      9.539524
  C      -5.169730      3.479260      9.145269
  C      -5.192540      4.955596      9.408429
  O      -4.552453      5.467221     10.314631
  C      -6.030322      5.803745      8.437096
  C      -5.821090      5.335347      7.019303
  C      -6.878178      4.806523      6.258541
  C      -6.582078      4.126725      5.079572
  N      -5.331092      3.979331      4.643158
  C      -4.298571      4.580878      5.308450
  C      -4.522530      5.272684      6.518895
  C      -6.343010      2.823946      8.742287
  C      -3.396303     -3.233749      8.257152
  C      -3.280623     -3.479140      6.768115
  O      -4.131417     -4.112619      6.144521
  N      -2.171027     -2.920508      6.175127
  C      -1.796894     -2.936700      4.818388
  C      -0.479334     -2.557878      4.509419
  C      -0.049079     -2.509362      3.188781
  C      -0.945621     -2.819468      2.174473
  F      -0.482260     -2.778162      0.894161
  C      -2.266806     -3.190725      2.437936
  C      -3.305514     -3.490954      1.387322
  O      -4.143573     -4.355868      1.591533
  C      -3.362579     -2.603897      0.142639
  C      -3.740698     -1.207987      0.586821
  C      -5.095770     -0.891835      0.810974
  C      -5.408181      0.320441      1.416775
  N      -4.468996      1.192984      1.793737
  C      -3.150382      0.940327      1.514140
  C      -2.760735     -0.274746      0.902733
  C      -2.675208     -3.266058      3.778970
  C      -7.406370     -6.607792     13.137177
  C      -7.388334     -6.960945     11.663477
  O      -7.408850     -8.126771     11.272889
  N      -7.335104     -5.872174     10.819246
  C      -7.288977     -5.840142      9.414789
  C      -7.332315     -6.994979      8.609371
  C      -7.288521     -6.865478      7.224882
  C      -7.200640     -5.609137      6.638490
  F      -7.166037     -5.558519      5.285256
  C      -7.146364     -4.436101      7.407020
  C      -7.015973     -3.040685      6.885407
  O      -6.940455     -2.111780      7.694390
  C      -6.983493     -2.797429      5.390979
  C      -6.812998     -1.359136      4.987892
  C      -7.901918     -0.617092      4.509034
  C      -7.655558      0.686263      4.081015
  N      -6.462315      1.279699      4.107340
  C      -5.394895      0.596328      4.612042
  C      -5.563208     -0.751584      5.047396
  C      -7.196545     -4.589773      8.801404
  H     -10.194431      0.488441      6.456582
  H      -9.326044     -0.825587      7.300192
  H     -10.572418      0.141638      8.153477
  H      -7.305499     -0.219154      7.733971
  H      -5.109493     -0.301958      8.201523
  H      -3.005049      0.849385      8.924100
  H      -5.720265      6.846761      8.590898
  H      -7.093688      5.726203      8.715780
  H      -7.903704      4.836128      6.625515
  H      -7.355730      3.619825      4.503236
  H      -3.684641      5.679920      7.086348
  H      -7.279751      3.368164      8.675168
  H      -2.512070     -2.759440      8.702056
  H      -4.271674     -2.592130      8.434573
  H      -3.589544     -4.192253      8.756094
  H      -1.505820     -2.475232      6.800750
  H       0.215703     -2.301796      5.312099
  H       0.975338     -2.235468      2.936427
  H      -2.389299     -2.600312     -0.364304
  H      -4.123047     -3.032228     -0.522038
  H      -5.885824     -1.597934      0.557192
  H      -6.438416      0.586541      1.651265
  H      -1.707544     -0.494936      0.733995
  H      -3.697222     -3.564665      3.994725
  H      -8.233520     -7.148303     13.615286
  H      -6.472589     -6.964886     13.594430
  H      -7.511826     -5.533632     13.337796
  H      -7.322169     -4.960570     11.267594
  H      -7.400442     -7.973735      9.076480
  H      -7.320236     -7.745740      6.582413
  H      -7.905969     -3.219874      4.960282
  H      -6.165061     -3.416161      4.991290
  H      -8.900533     -1.050445      4.443159
  H      -8.476544      1.288516      3.672747
  H      -4.709178     -1.341271      5.376628
  H      -7.153737     -3.677259      9.400199
  N      -4.543169      4.025110      2.021979
  N      -5.476976      4.538649      1.228509
  H      -6.435773      4.419253      1.570147
  H      -5.281341      5.496103      0.926316
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705385603803
  N      -3.146170      4.290246      4.679429
  Mo     -3.889937      2.898492      3.221718
  N      -4.204925      1.257736      4.621383
  C      -3.095386      0.555116      5.250098
  C      -1.968825      1.497577      5.642933
  N      -1.461764      2.226553      4.487530
  C      -0.854101      3.521254      4.775226
  C      -1.886021      4.483742      5.355239
  C      -0.665535      1.426946      3.560959
  C      -0.981645      1.877649      2.131086
  N      -2.410900      1.958964      1.986516
  H      -1.506699      5.517665      5.249202
  H      -2.000562      4.307640      6.442153
  H      -0.479335      3.920589      3.821482
  H       0.013883      3.435235      5.461049
  H      -0.524976      1.185103      1.404986
  H      -0.543764      2.870929      1.938618
  H      -0.956773      0.373098      3.667092
  H       0.418690      1.497432      3.782579
  H      -3.434481      0.059056      6.177152
  H      -2.708677     -0.253280      4.596331
  H      -2.361934      2.225234      6.365549
  H      -1.166669      0.923075      6.155303
  C      -9.755385      0.172700      7.406056
  C      -8.756787      1.222281      7.849459
  O      -9.105967      2.384788      8.073563
  N      -7.470769      0.761787      7.985003
  C      -6.336164      1.464698      8.412095
  C      -5.124722      0.754046      8.490318
  C      -3.956154      1.389414      8.896006
  C      -3.991916      2.739077      9.226530
  F      -2.822415      3.345955      9.555096
  C      -5.174823      3.481858      9.150496
  C      -5.199803      4.958150      9.413608
  O      -4.556687      5.471012     10.316950
  C      -6.032837      5.805913      8.437997
  C      -5.821718      5.334119      7.021543
  C      -6.878467      4.805948      6.259912
  C      -6.581851      4.126052      5.081120
  N      -5.330687      3.978396      4.645314
  C      -4.298271      4.578833      5.311769
  C      -4.522627      5.269942      6.522603
  C      -6.346046      2.825391      8.743495
  C      -3.402421     -3.230710      8.250415
  C      -3.286638     -3.476843      6.761568
  O      -4.137052     -4.111252      6.138397
  N      -2.175964     -2.920163      6.168632
  C      -1.800399     -2.939276      4.812295
  C      -0.481069     -2.565946      4.504443
  C      -0.049190     -2.520266      3.184213
  C      -0.945893     -2.827568      2.169220
  F      -0.480593     -2.790041      0.889504
  C      -2.268924     -3.193226      2.431577
  C      -3.307639     -3.490828      1.380225
  O      -4.149519     -4.351835      1.585140
  C      -3.364379     -2.600991      0.137470
  C      -3.741372     -1.205593      0.584507
  C      -5.096329     -0.888786      0.808504
  C      -5.408214      0.323004      1.415592
  N      -4.468593      1.194557      1.793756
  C      -3.150003      0.941244      1.514532
  C      -2.760855     -0.273535      0.902219
  C      -2.678980     -3.265943      3.772243
  C      -7.401792     -6.599889     13.140499
  C      -7.381403     -6.954907     11.667289
  O      -7.397970     -8.121376     11.278410
  N      -7.330441     -5.867206     10.821543
  C      -7.283712     -5.837007      9.417066
  C      -7.323332     -6.993063      8.613237
  C      -7.279270     -6.865338      7.228585
  C      -7.194930     -5.609537      6.640499
  F      -7.159236     -5.560706      5.287207
  C      -7.144731     -4.435254      7.407451
  C      -7.018712     -3.040140      6.884014
  O      -6.937377     -2.110702      7.691823
  C      -6.984859     -2.798662      5.389359
  C      -6.813798     -1.360830      4.985106
  C      -7.902339     -0.618882      4.505262
  C      -7.655544      0.684328      4.077040
  N      -6.462373      1.277838      4.104591
  C      -5.395439      0.594595      4.610443
  C      -5.564057     -0.753321      5.045553
  C      -7.194581     -4.587211      8.802019
  H     -10.186553      0.483569      6.444797
  H      -9.321163     -0.827925      7.295551
  H     -10.571452      0.141036      8.140988
  H      -7.303017     -0.220530      7.738000
  H      -5.109103     -0.301217      8.215029
  H      -3.007975      0.852692      8.943398
  H      -5.720819      6.848591      8.590270
  H      -7.096977      5.731418      8.714379
  H      -7.904412      4.836953      6.625631
  H      -7.355465      3.620149      4.503873
  H      -3.684966      5.676884      7.090603
  H      -7.282791      3.369022      8.671577
  H      -2.520389     -2.751215      8.694127
  H      -4.281044     -2.593606      8.427806
  H      -3.590258     -4.189709      8.750535
  H      -1.510634     -2.475114      6.794254
  H       0.214150     -2.312085      5.307661
  H       0.976646     -2.250900      2.932772
  H      -2.391285     -2.597159     -0.369737
  H      -4.125407     -3.027363     -0.527835
  H      -5.886780     -1.593913      0.553230
  H      -6.438368      0.589565      1.649883
  H      -1.707744     -0.494260      0.733722
  H      -3.702452     -3.560139      3.987138
  H      -8.235788     -7.132254     13.615979
  H      -6.473297     -6.965634     13.601562
  H      -7.498075     -5.524679     13.340024
  H      -7.320368     -4.954950     11.268631
  H      -7.388651     -7.971370      9.081680
  H      -7.307850     -7.746566      6.587299
  H      -7.907068     -3.221358      4.958402
  H      -6.166214     -3.417988      4.990926
  H      -8.900946     -1.052172      4.438822
  H      -8.476111      1.286504      3.667831
  H      -4.710351     -1.342891      5.375868
  H      -7.154721     -3.673758      9.399569
  N      -4.541123      4.026466      2.024829
  N      -5.474551      4.541451      1.231831
  H      -6.433410      4.422368      1.573378
  H      -5.278243      5.499093      0.930709
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705395326131
  N      -3.146593      4.291290      4.678055
  Mo     -3.890599      2.899067      3.220945
  N      -4.203523      1.258623      4.621418
  C      -3.092900      0.556620      5.248939
  C      -1.966419      1.499636      5.640652
  N      -1.460817      2.228712      4.484677
  C      -0.853914      3.523959      4.771498
  C      -1.885945      4.485618      5.352677
  C      -0.664922      1.429517      3.557487
  C      -0.982962      1.879405      2.127763
  N      -2.412422      1.959753      1.984708
  H      -1.507482      5.519832      5.246414
  H      -1.999269      4.309267      6.439686
  H      -0.480701      3.923530      3.817236
  H       0.015007      3.438802      5.456249
  H      -0.526629      1.186845      1.401459
  H      -0.545950      2.872896      1.934395
  H      -0.955115      0.375444      3.664273
  H       0.419489      1.501023      3.777858
  H      -3.430780      0.060230      6.176255
  H      -2.706371     -0.251460      4.594661
  H      -2.359137      2.227190      6.363592
  H      -1.163491      0.925565      6.152307
  C      -9.757905      0.177006      7.399077
  C      -8.757411      1.224364      7.843445
  O      -9.104472      2.387344      8.068361
  N      -7.472312      0.761395      7.979189
  C      -6.336903      1.461934      8.407912
  C      -5.126509      0.749444      8.485964
  C      -3.957257      1.382632      8.893113
  C      -3.991243      2.731970      9.225224
  F      -2.821017      3.336832      9.554858
  C      -5.173078      3.476550      9.149387
  C      -5.196077      4.952715      9.413553
  O      -4.554662      5.463862     10.319071
  C      -6.030475      5.801891      8.440303
  C      -5.820633      5.332460      7.022930
  C      -6.877810      4.804332      6.261821
  C      -6.581862      4.125166      5.082454
  N      -5.330973      3.978233      4.645596
  C      -4.298334      4.578965      5.311435
  C      -4.522003      5.269453      6.522718
  C      -6.345002      2.822208      8.740989
  C      -3.395545     -3.227084      8.253113
  C      -3.280100     -3.475544      6.764592
  O      -4.129844     -4.112269      6.142852
  N      -2.171143     -2.917299      6.170032
  C      -1.797217     -2.936777      4.813266
  C      -0.478810     -2.561817      4.503377
  C      -0.049037     -2.515538      3.182483
  C      -0.946910     -2.824064      2.168891
  F      -0.484011     -2.785097      0.888352
  C      -2.268966     -3.191660      2.433325
  C      -3.309104     -3.489794      1.383552
  O      -4.149593     -4.352021      1.589034
  C      -3.366069     -2.601669      0.139619
  C      -3.743172     -1.205954      0.585421
  C      -5.098031     -0.889214      0.809982
  C      -5.409714      0.322803      1.416670
  N      -4.470002      1.194663      1.793892
  C      -3.151562      0.941492      1.513897
  C      -2.762594     -0.273547      0.902006
  C      -2.676882     -3.264821      3.774600
  C      -7.412125     -6.601468     13.141951
  C      -7.388938     -6.956272     11.668728
  O      -7.406674     -8.122682     11.279702
  N      -7.334732     -5.868579     10.823209
  C      -7.286369     -5.838294      9.418771
  C      -7.327319     -6.994168      8.614745
  C      -7.281496     -6.866341      7.230160
  C      -7.194051     -5.610631      6.642352
  F      -7.156922     -5.561656      5.289095
  C      -7.142258     -4.436586      7.409507
  C      -7.012807     -3.041683      6.886393
  O      -6.936268     -2.111940      7.694342
  C      -6.979766     -2.799851      5.391748
  C      -6.810267     -1.361701      4.987846
  C      -7.899942     -0.620292      4.509794
  C      -7.654736      0.683460      4.082326
  N      -6.461890      1.277725      4.108292
  C      -5.393718      0.594844      4.612028
  C      -5.560878     -0.753320      5.046947
  C      -7.194154     -4.588599      8.803990
  H     -10.189326      0.490339      6.438733
  H      -9.325356     -0.824088      7.286456
  H     -10.573466      0.145316      8.134600
  H      -7.306201     -0.220956      7.731297
  H      -5.112136     -0.305508      8.209353
  H      -3.009873      0.844503      8.940397
  H      -5.718744      6.844446      8.593952
  H      -7.094315      5.726498      8.717673
  H      -7.903405      4.834358      6.628605
  H      -7.355692      3.618969      4.505738
  H      -3.684027      5.676275      7.090337
  H      -7.280923      3.367271      8.669207
  H      -2.517515     -2.737829      8.694097
  H      -4.280106     -2.598255      8.430316
  H      -3.572868     -4.186636      8.756102
  H      -1.506183     -2.469952      6.794407
  H       0.217258     -2.306930      5.305537
  H       0.976009     -2.244671      2.929432
  H      -2.393084     -2.598190     -0.367814
  H      -4.127211     -3.028814     -0.525059
  H      -5.888508     -1.594648      0.555662
  H      -6.439762      0.589351      1.651406
  H      -1.709529     -0.494248      0.733102
  H      -3.699690     -3.560260      3.991034
  H      -8.251725     -7.127958     13.614219
  H      -6.488046     -6.973893     13.606412
  H      -7.501784     -5.525661     13.341376
  H      -7.323755     -4.956394     11.270406
  H      -7.395078     -7.972407      9.082985
  H      -7.311177     -7.747433      6.588737
  H      -7.901720     -3.223318      4.960984
  H      -6.160638     -3.418267      4.992915
  H      -8.898349     -1.054203      4.444528
  H      -8.476395      1.285431      3.675020
  H      -4.706357     -1.342523      5.375806
  H      -7.153198     -3.675311      9.401720
  N      -4.543432      4.026932      2.024749
  N      -5.478574      4.541782      1.233655
  H      -6.436685      4.422715      1.577332
  H      -5.282985      5.499440      0.932089
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705398382341
  N      -3.146535      4.293222      4.674242
  Mo     -3.891027      2.899271      3.219053
  N      -4.205495      1.261645      4.622270
  C      -3.095233      0.559912      5.250858
  C      -1.968167      1.502723      5.641315
  N      -1.461846      2.229573      4.484227
  C      -0.854302      3.525008      4.768879
  C      -1.885857      4.488009      5.348632
  C      -0.666288      1.428316      3.558497
  C      -0.984193      1.875608      2.127939
  N      -2.413608      1.956543      1.984716
  H      -1.506964      5.521915      5.240919
  H      -1.999284      4.313254      6.435890
  H      -0.481066      3.922865      3.813898
  H       0.014696      3.440577      5.453634
  H      -0.528311      1.181445      1.402872
  H      -0.546640      2.868497      1.932687
  H      -0.956801      0.374520      3.667412
  H       0.418149      1.499887      3.778688
  H      -3.433508      0.064948      6.178800
  H      -2.709052     -0.249217      4.597699
  H      -2.360401      2.231647      6.363164
  H      -1.165707      0.928865      6.153943
  C      -9.754584      0.173422      7.411326
  C      -8.753644      1.221892      7.851954
  O      -9.101271      2.384319      8.078846
  N      -7.467048      0.760859      7.980503
  C      -6.330375      1.462754      8.403717
  C      -5.118405      0.752090      8.473705
  C      -3.947973      1.386340      8.875779
  C      -3.982265      2.735042      9.210512
  F      -2.811014      3.341213      9.533996
  C      -5.165586      3.478067      9.141867
  C      -5.189077      4.954122      9.406945
  O      -4.548989      5.464816     10.313663
  C      -6.027946      5.803205      8.437327
  C      -5.819608      5.336675      7.018805
  C      -6.877248      4.808600      6.258239
  C      -6.581897      4.129002      5.078983
  N      -5.331104      3.981186      4.642092
  C      -4.298184      4.582236      5.307168
  C      -4.521342      5.274006      6.517774
  C      -6.338749      2.822480      8.739014
  C      -3.395541     -3.212143      8.267972
  C      -3.280534     -3.465895      6.780277
  O      -4.130496     -4.104591      6.160891
  N      -2.172084     -2.909175      6.183305
  C      -1.799188     -2.932589      4.826299
  C      -0.480846     -2.559289      4.514281
  C      -0.052274     -2.516429      3.192857
  C      -0.951301     -2.826779      2.180874
  F      -0.489549     -2.791277      0.899814
  C      -2.273393     -3.192908      2.447412
  C      -3.314592     -3.493055      1.399265
  O      -4.156720     -4.352825      1.608348
  C      -3.370640     -2.609181      0.152216
  C      -3.746692     -1.211742      0.593518
  C      -5.101324     -0.893164      0.816737
  C      -5.412120      0.320779      1.420002
  N      -4.471723      1.192772      1.795149
  C      -3.153450      0.937700      1.516197
  C      -2.765346     -0.279274      0.907621
  C      -2.680081     -3.262572      3.789241
  C      -7.410733     -6.615685     13.129371
  C      -7.385472     -6.967176     11.655403
  O      -7.403177     -8.132742     11.263874
  N      -7.332930     -5.877626     10.812194
  C      -7.285821     -5.844368      9.407784
  C      -7.327120     -6.998609      8.601445
  C      -7.282372     -6.867988      7.217089
  C      -7.195658     -5.611064      6.631794
  F      -7.159790     -5.559287      5.278624
  C      -7.143691     -4.438548      7.401288
  C      -7.015127     -3.042601      6.880780
  O      -6.939183     -2.114250      7.690438
  C      -6.981657     -2.797998      5.386639
  C      -6.812472     -1.359019      4.985541
  C      -7.902085     -0.617006      4.508361
  C      -7.656848      0.687354      4.082798
  N      -6.463963      1.281517      4.109485
  C      -5.395921      0.598157      4.612849
  C      -5.563186     -0.750567      5.046062
  C      -7.194514     -4.593370      8.795502
  H     -10.193082      0.488337      6.454728
  H      -9.320278     -0.826260      7.293077
  H     -10.565168      0.137594      8.152157
  H      -7.300588     -0.220849      7.730465
  H      -5.104098     -0.302387      8.195269
  H      -2.999514      0.849582      8.916888
  H      -5.718134      6.846126      8.592224
  H      -7.091102      5.724859      8.716600
  H      -7.902550      4.838203      6.625824
  H      -7.355952      3.622243      4.503054
  H      -3.683021      5.680477      7.085127
  H      -7.275836      3.366198      8.673243
  H      -2.523532     -2.707900      8.704011
  H      -4.288636     -2.595410      8.444324
  H      -3.557207     -4.171644      8.776455
  H      -1.507100     -2.459350      6.805892
  H       0.216172     -2.303003      5.315170
  H       0.972748     -2.246938      2.938248
  H      -2.397590     -2.607981     -0.355023
  H      -4.132076     -3.037807     -0.511146
  H      -5.892360     -1.598653      0.564354
  H      -6.441976      0.588773      1.653975
  H      -1.712421     -0.501532      0.739810
  H      -3.702851     -3.556817      4.007376
  H      -8.256784     -7.135722     13.597450
  H      -6.491797     -6.997871     13.595948
  H      -7.491519     -5.539673     13.331415
  H      -7.322676     -4.966396     11.261338
  H      -7.394241     -7.977809      9.067770
  H      -7.312355     -7.747762      6.573867
  H      -7.903409     -3.220931      4.954851
  H      -6.162315     -3.415368      4.986783
  H      -8.900432     -1.050881      4.442153
  H      -8.478528      1.289882      3.676351
  H      -4.708608     -1.340376      5.373636
  H      -7.153339     -3.681268      9.395039
  N      -4.543092      4.026298      2.021606
  N      -5.478647      4.541748      1.231324
  H      -6.436354      4.424804      1.576903
  H      -5.281940      5.498766      0.928401
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705405043092
  N      -3.146123      4.292396      4.675308
  Mo     -3.890351      2.899356      3.219086
  N      -4.205484      1.261483      4.621892
  C      -3.095233      0.559207      5.249902
  C      -1.968123      1.501597      5.641074
  N      -1.461454      2.228759      4.484368
  C      -0.853917      3.524087      4.769534
  C      -1.885469      4.486778      5.349856
  C      -0.665917      1.427604      3.558533
  C      -0.983949      1.874941      2.127997
  N      -2.413352      1.956236      1.984838
  H      -1.506577      5.520745      5.242739
  H      -1.998884      4.311394      6.437017
  H      -0.480841      3.922391      3.814668
  H       0.015183      3.439385      5.454130
  H      -0.528288      1.180717      1.402845
  H      -0.546214      2.867753      1.932756
  H      -0.956275      0.373739      3.667524
  H       0.418525      1.499342      3.778621
  H      -3.433647      0.063449      6.177321
  H      -2.709010     -0.249372      4.596051
  H      -2.360278      2.230264      6.363194
  H      -1.165862      0.927342      6.153589
  C      -9.754191      0.174251      7.404357
  C      -8.753790      1.223276      7.844860
  O      -9.101533      2.386208      8.068964
  N      -7.467865      0.761712      7.978342
  C      -6.332164      1.463584      8.404182
  C      -5.120756      0.752403      8.478573
  C      -3.951251      1.386422      8.883676
  C      -3.985859      2.735442      9.216970
  F      -2.815331      3.341332      9.543639
  C      -5.168629      3.478913      9.144262
  C      -5.192266      4.955048      9.408789
  O      -4.552303      5.466063     10.315400
  C      -6.028945      5.803988      8.437251
  C      -5.819639      5.336038      7.019319
  C      -6.877157      4.808430      6.258250
  C      -6.581634      4.128962      5.078978
  N      -5.330784      3.981053      4.642269
  C      -4.297881      4.581358      5.308040
  C      -4.521116      5.272536      6.519016
  C      -6.340910      2.823593      8.738400
  C      -3.393436     -3.208095      8.266120
  C      -3.279305     -3.462714      6.778514
  O      -4.129707     -4.101609      6.159942
  N      -2.170389     -2.907847      6.180723
  C      -1.798085     -2.933422      4.823609
  C      -0.479136     -2.563388      4.510390
  C      -0.051631     -2.521766      3.188555
  C      -0.952211     -2.830520      2.177468
  F      -0.491636     -2.796067      0.895965
  C      -2.274802     -3.193956      2.445300
  C      -3.317628     -3.492208      1.398256
  O      -4.160971     -4.350630      1.607956
  C      -3.372752     -2.608538      0.151083
  C      -3.748051     -1.211023      0.592755
  C      -5.102531     -0.891561      0.815541
  C      -5.412708      0.322437      1.419010
  N      -4.471845      1.193759      1.794566
  C      -3.153632      0.937798      1.516088
  C      -2.766119     -0.279441      0.907720
  C      -2.680534     -3.261943      3.787446
  C      -7.411786     -6.615336     13.131049
  C      -7.384494     -6.966897     11.657136
  O      -7.400958     -8.132588     11.265881
  N      -7.331592     -5.877521     10.813771
  C      -7.284243     -5.844511      9.409344
  C      -7.325655     -6.998878      8.603213
  C      -7.280579     -6.868523      7.218839
  C      -7.193537     -5.611712      6.633362
  F      -7.157117     -5.560127      5.280176
  C      -7.141556     -4.439090      7.402654
  C      -7.012584     -3.043345      6.881854
  O      -6.937530     -2.114713      7.691287
  C      -6.979579     -2.799049      5.387593
  C      -6.811319     -1.360008      4.986201
  C      -7.901548     -0.618354      4.509892
  C      -7.657128      0.686220      4.084443
  N      -6.464449      1.280868      4.110347
  C      -5.395776      0.597716      4.612579
  C      -5.562244     -0.751088      5.045800
  C      -7.192566     -4.593635      8.796870
  H     -10.192634      0.488756      6.447624
  H      -9.319412     -0.825285      7.286596
  H     -10.564931      0.138234      8.145038
  H      -7.301189     -0.220444      7.730213
  H      -5.106105     -0.302319      8.201139
  H      -3.003191      0.849242      8.928213
  H      -5.718354      6.846775      8.591544
  H      -7.092492      5.726914      8.715357
  H      -7.902635      4.838675      6.625285
  H      -7.355718      3.622808      4.502568
  H      -3.682838      5.678558      7.086751
  H      -7.277500      3.367763      8.669293
  H      -2.526821     -2.691894      8.698929
  H      -4.293922     -2.602638      8.443453
  H      -3.541111     -4.168616      8.777102
  H      -1.504956     -2.457603      6.802510
  H       0.219106     -2.308394      5.310625
  H       0.973744     -2.254550      2.932990
  H      -2.399657     -2.607798     -0.356037
  H      -4.134472     -3.036513     -0.512382
  H      -5.893970     -1.596402      0.562622
  H      -6.442469      0.591163      1.652519
  H      -1.713262     -0.502534      0.740483
  H      -3.703881     -3.553505      4.006513
  H      -8.267074     -7.123998     13.595048
  H      -6.500468     -7.010315     13.601714
  H      -7.479260     -5.538448     13.333296
  H      -7.321725     -4.966217     11.262763
  H      -7.393014     -7.977976      9.069722
  H      -7.310564     -7.748399      6.575761
  H      -7.901194     -3.222576      4.956088
  H      -6.160008     -3.416043      4.987634
  H      -8.899798     -1.052566      4.444355
  H      -8.479330      1.288487      3.678660
  H      -4.707246     -1.340510      5.372994
  H      -7.151283     -3.681444      9.396257
  N      -4.542021      4.027687      2.022584
  N      -5.478356      4.544713      1.234203
  H      -6.435548      4.428696      1.581548
  H      -5.281102      5.501768      0.931737
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705406956507
  N      -3.145499      4.292107      4.676753
  Mo     -3.888981      2.900134      3.219057
  N      -4.204048      1.261305      4.620745
  C      -3.093503      0.559025      5.248291
  C      -1.966724      1.501465      5.640189
  N      -1.460055      2.229476      4.484005
  C      -0.852958      3.524796      4.770192
  C      -1.884908      4.486586      5.351360
  C      -0.664087      1.429154      3.557762
  C      -0.982553      1.876908      2.127452
  N      -2.411998      1.957891      1.984466
  H      -1.506530      5.520821      5.245002
  H      -1.998102      4.310317      6.438405
  H      -0.480028      3.924007      3.815643
  H       0.016169      3.439823      5.454710
  H      -0.526832      1.183168      1.401874
  H      -0.545161      2.869948      1.932614
  H      -0.953646      0.375072      3.666460
  H       0.420319      1.501604      3.777744
  H      -3.431813      0.062455      6.175272
  H      -2.706898     -0.248910      4.593859
  H      -2.359157      2.229607      6.362653
  H      -1.164380      0.927143      6.152523
  C      -9.760807      0.174120      7.403156
  C      -8.758921      1.222120      7.842696
  O      -9.105071      2.385621      8.066231
  N      -7.473648      0.758893      7.976793
  C      -6.337309      1.459677      8.402709
  C      -5.126368      0.747616      8.476805
  C      -3.956529      1.380561      8.882589
  C      -3.990293      2.729337      9.216934
  F      -2.819485      3.334150      9.544633
  C      -5.172515      3.473643      9.144606
  C      -5.195249      4.949480      9.410964
  O      -4.553636      5.459114     10.317186
  C      -6.029758      5.800276      8.439262
  C      -5.819694      5.333185      7.021125
  C      -6.876978      4.806389      6.259190
  C      -6.581089      4.127912      5.079444
  N      -5.330125      3.980528      4.642888
  C      -4.297435      4.580204      5.309535
  C      -4.520977      5.270140      6.521189
  C      -6.345155      2.819471      8.737888
  C      -3.394618     -3.210792      8.261951
  C      -3.280392     -3.464079      6.774123
  O      -4.130740     -4.102486      6.154973
  N      -2.170805     -2.909711      6.177070
  C      -1.797680     -2.935488      4.820141
  C      -0.478004     -2.567513      4.507693
  C      -0.049910     -2.525664      3.186035
  C      -0.950560     -2.832251      2.174373
  F      -0.489305     -2.797837      0.893117
  C      -2.273866     -3.193802      2.441441
  C      -3.316706     -3.490656      1.394020
  O      -4.162158     -4.346858      1.604302
  C      -3.371533     -2.605833      0.147660
  C      -3.746737     -1.208731      0.590872
  C      -5.101222     -0.889214      0.813556
  C      -5.411387      0.324504      1.417598
  N      -4.470498      1.195665      1.793454
  C      -3.152231      0.939603      1.515240
  C      -2.764675     -0.277581      0.906837
  C      -2.680226     -3.261904      3.783379
  C      -7.411460     -6.607551     13.136162
  C      -7.381667     -6.960454     11.662635
  O      -7.397377     -8.126625     11.272749
  N      -7.329399     -5.872008     10.818073
  C      -7.282395     -5.840500      9.413585
  C      -7.324305     -6.995694      8.608684
  C      -7.279361     -6.866780      7.224169
  C      -7.192069     -5.610598      6.637375
  F      -7.155421     -5.560472      5.284127
  C      -7.139766     -4.437183      7.405421
  C      -7.010421     -3.042030      6.883205
  O      -6.932580     -2.112847      7.691776
  C      -6.978224     -2.799046      5.388687
  C      -6.809707     -1.360390      4.985972
  C      -7.899987     -0.618931      4.509512
  C      -7.655636      0.685455      4.083475
  N      -6.463016      1.280233      4.109185
  C      -5.394254      0.597286      4.611438
  C      -5.560586     -0.751498      5.044937
  C      -7.190472     -4.590291      8.799796
  H     -10.201424      0.490150      6.447952
  H      -9.326701     -0.825416      7.283047
  H     -10.569737      0.137332      8.145802
  H      -7.308071     -0.223413      7.728404
  H      -5.112294     -0.306901      8.198599
  H      -3.008812      0.842771      8.926821
  H      -5.718151      6.842600      8.594703
  H      -7.093651      5.724156      8.716237
  H      -7.902573      4.836350      6.625929
  H      -7.355000      3.622365      4.502283
  H      -3.682857      5.675723      7.089470
  H      -7.281326      3.364443      8.668831
  H      -2.534824     -2.681282      8.692348
  H      -4.303860     -2.619243      8.441028
  H      -3.525742     -4.173140      8.774212
  H      -1.505832     -2.459367      6.799259
  H       0.220390     -2.314384      5.308385
  H       0.976057     -2.260107      2.931130
  H      -2.398469     -2.604578     -0.359420
  H      -4.133350     -3.032928     -0.516252
  H      -5.892712     -1.593771      0.560005
  H      -6.441168      0.593238      1.651088
  H      -1.711813     -0.500808      0.739820
  H      -3.704101     -3.552110      4.001767
  H      -8.280433     -7.097989     13.594651
  H      -6.512075     -7.022036     13.612721
  H      -7.457872     -5.529527     13.338205
  H      -7.319874     -4.960238     11.266097
  H      -7.391830     -7.974281      9.076239
  H      -7.309586     -7.747299      6.581984
  H      -7.900213     -3.222636      4.958057
  H      -6.159176     -3.416730      4.988736
  H      -8.898276     -1.053123      4.444417
  H      -8.477970      1.287598      3.677785
  H      -4.705590     -1.340623      5.372644
  H      -7.148793     -3.677500      9.398233
  N      -4.540924      4.030007      2.024200
  N      -5.478073      4.549049      1.238047
  H      -6.434727      4.433623      1.587094
  H      -5.280351      5.506391      0.936782
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705407221769
  N      -3.145563      4.291477      4.676662
  Mo     -3.889063      2.899853      3.218557
  N      -4.206760      1.261573      4.620272
  C      -3.097168      0.558571      5.248748
  C      -1.970028      1.500215      5.641434
  N      -1.461747      2.227517      4.485506
  C      -0.853699      3.522347      4.771962
  C      -1.885288      4.485224      5.352043
  C      -0.665682      1.426226      3.560141
  C      -0.982815      1.873741      2.129470
  N      -2.412091      1.955928      1.985419
  H      -1.506030      5.519119      5.245517
  H      -1.999335      4.309484      6.439085
  H      -0.479523      3.920997      3.817665
  H       0.014733      3.436673      5.457270
  H      -0.527220      1.179424      1.404367
  H      -0.544451      2.866358      1.934659
  H      -0.955999      0.372368      3.669149
  H       0.418605      1.498075      3.780866
  H      -3.436579      0.062338      6.175488
  H      -2.710605     -0.249706      4.594684
  H      -2.362524      2.228849      6.363364
  H      -1.168602      0.925373      6.154630
  C      -9.751460      0.170685      7.398752
  C      -8.752162      1.221349      7.837866
  O      -9.100394      2.385099      8.056798
  N      -7.466812      0.759996      7.977551
  C      -6.332457      1.463288      8.404494
  C      -5.120721      0.752982      8.482367
  C      -3.952569      1.388340      8.889187
  C      -3.988886      2.737648      9.221066
  F      -2.819601      3.344627      9.550253
  C      -5.172010      3.480144      9.145266
  C      -5.197187      4.956292      9.409650
  O      -4.556956      5.467959     10.315705
  C      -6.031643      5.804855      8.435986
  C      -5.820556      5.335749      7.018642
  C      -6.877677      4.809041      6.256416
  C      -6.581541      4.130008      5.077065
  N      -5.330421      3.981728      4.641264
  C      -4.297726      4.580835      5.308414
  C      -4.521530      5.271456      6.519669
  C      -6.342915      2.823677      8.737227
  C      -3.396959     -3.206648      8.268502
  C      -3.284894     -3.459476      6.780424
  O      -4.138284     -4.094111      6.161589
  N      -2.173381     -2.909502      6.182848
  C      -1.800773     -2.937097      4.825789
  C      -0.480349     -2.572509      4.512565
  C      -0.052835     -2.532037      3.190653
  C      -0.954651     -2.837023      2.179560
  F      -0.494153     -2.803660      0.898000
  C      -2.278565     -3.195721      2.447413
  C      -3.322463     -3.490969      1.400616
  O      -4.168510     -4.346620      1.610803
  C      -3.374414     -2.608519      0.152479
  C      -3.748771     -1.210400      0.593129
  C      -5.103144     -0.889249      0.814054
  C      -5.412635      0.325243      1.416898
  N      -4.471174      1.195680      1.792984
  C      -3.152904      0.938042      1.516210
  C      -2.766018     -0.280020      0.909224
  C      -2.684538     -3.261966      3.789554
  C      -7.398769     -6.613517     13.130138
  C      -7.371416     -6.964942     11.656223
  O      -7.387178     -8.130797     11.265381
  N      -7.322248     -5.875714     10.812510
  C      -7.278956     -5.842914      9.407929
  C      -7.323200     -6.997359      8.602094
  C      -7.281638     -6.867199      7.217590
  C      -7.195481     -5.610499      6.631732
  F      -7.161994     -5.559171      5.278442
  C      -7.141113     -4.437777      7.400706
  C      -7.012497     -3.042208      6.879442
  O      -6.931790     -2.113833      7.688682
  C      -6.982860     -2.797921      5.385104
  C      -6.813697     -1.359094      4.983272
  C      -7.903491     -0.616962      4.506715
  C      -7.658321      0.687342      4.080866
  N      -6.465423      1.281553      4.107158
  C      -5.397272      0.598107      4.609985
  C      -5.564369     -0.750760      5.042932
  C      -7.188341     -4.592159      8.795062
  H     -10.191884      0.484532      6.442765
  H      -9.315103     -0.828097      7.280402
  H     -10.560952      0.133014      8.140756
  H      -7.299113     -0.222571      7.731716
  H      -5.104716     -0.302043      8.206104
  H      -3.004158      0.852015      8.936170
  H      -5.720792      6.847617      8.589984
  H      -7.095682      5.728497      8.712322
  H      -7.903497      4.839951      6.622455
  H      -7.355437      3.624830      4.499564
  H      -3.683496      5.676814      7.088233
  H      -7.279669      3.367287      8.665209
  H      -2.539111     -2.672164      8.696697
  H      -4.309264     -2.620576      8.449629
  H      -3.520635     -4.169616      8.781587
  H      -1.506924     -2.460837      6.804654
  H       0.219027     -2.320645      5.312799
  H       0.973582     -2.268779      2.935181
  H      -2.400620     -2.608977     -0.353229
  H      -4.135832     -3.035858     -0.511724
  H      -5.895109     -1.593275      0.560512
  H      -6.442337      0.595167      1.649351
  H      -1.713218     -0.504660      0.743667
  H      -3.709015     -3.549571      4.008517
  H      -8.274966     -7.092937     13.586738
  H      -6.505866     -7.041048     13.607207
  H      -7.431182     -5.535322     13.333951
  H      -7.311936     -4.964366     11.261364
  H      -7.389752     -7.976351      9.068941
  H      -7.313631     -7.747105      6.574652
  H      -7.905913     -3.220396      4.955644
  H      -6.165054     -3.415963      4.983198
  H      -8.901931     -1.050724      4.440993
  H      -8.480182      1.289832      3.674729
  H      -4.709733     -1.340230      5.370910
  H      -7.144936     -3.679931      9.394234
  N      -4.539346      4.030586      2.023688
  N      -5.475926      4.551735      1.238209
  H      -6.432562      4.438016      1.587891
  H      -5.276553      5.508904      0.937465
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705408701808
  N      -3.145867      4.291636      4.675944
  Mo     -3.889203      2.899399      3.218325
  N      -4.206971      1.261509      4.620516
  C      -3.097541      0.558725      5.249500
  C      -1.970444      1.500549      5.641936
  N      -1.462050      2.227521      4.485844
  C      -0.854024      3.522430      4.772004
  C      -1.885687      4.485640      5.351426
  C      -0.665854      1.426014      3.560798
  C      -0.982582      1.873415      2.129995
  N      -2.411823      1.955503      1.985577
  H      -1.506352      5.519460      5.244446
  H      -1.999923      4.310443      6.438537
  H      -0.479530      3.920697      3.817675
  H       0.014206      3.436957      5.457599
  H      -0.526754      1.179055      1.405078
  H      -0.544210      2.866034      1.935217
  H      -0.956349      0.372192      3.669860
  H       0.418392      1.497763      3.781777
  H      -3.437093      0.062983      6.176472
  H      -2.710953     -0.249909      4.595900
  H      -2.363064      2.229434      6.363560
  H      -1.169075      0.925899      6.155424
  C      -9.752125      0.170346      7.405384
  C      -8.752713      1.221627      7.842790
  O      -9.101515      2.384930      8.063215
  N      -7.466720      0.761199      7.979606
  C      -6.331961      1.465013      8.404610
  C      -5.119690      0.755350      8.480006
  C      -3.951207      1.391161      8.885199
  C      -3.987660      2.740316      9.217685
  F      -2.818093      3.347818      9.544887
  C      -5.171279      3.482261      9.143938
  C      -5.196722      4.958448      9.407951
  O      -4.556469      5.470584     10.313727
  C      -6.032055      5.806325      8.434457
  C      -5.821102      5.336852      7.017223
  C      -6.878126      4.809536      6.255271
  C      -6.581850      4.129988      5.076238
  N      -5.330690      3.981662      4.640550
  C      -4.298088      4.581235      5.307448
  C      -4.522075      5.272475      6.518301
  C      -6.342538      2.825281      8.737772
  C      -3.396634     -3.210594      8.267458
  C      -3.284462     -3.460954      6.778974
  O      -4.137807     -4.094637      6.159094
  N      -2.172526     -2.910754      6.182470
  C      -1.799498     -2.936781      4.825530
  C      -0.479381     -2.570413      4.513032
  C      -0.051234     -2.529328      3.191361
  C      -0.952163     -2.835213      2.179725
  F      -0.490841     -2.801492      0.898470
  C      -2.275819     -3.195403      2.446838
  C      -3.318871     -3.492132      1.399573
  O      -4.164751     -4.347820      1.610295
  C      -3.372379     -2.609050      0.151968
  C      -3.747369     -1.211286      0.593298
  C      -5.101850     -0.890716      0.814409
  C      -5.411805      0.323738      1.417121
  N      -4.470703      1.194611      1.793107
  C      -3.152340      0.937423      1.516362
  C      -2.765011     -0.280486      0.909355
  C      -2.682330     -3.262476      3.788777
  C      -7.399063     -6.616303     13.129482
  C      -7.372622     -6.967052     11.655381
  O      -7.389004     -8.132686     11.263911
  N      -7.323405     -5.877401     10.812220
  C      -7.280609     -5.843893      9.407644
  C      -7.325996     -6.997888      8.601226
  C      -7.284869     -6.867026      7.216776
  C      -7.198015     -5.610080      6.631546
  F      -7.165111     -5.558050      5.278260
  C      -7.142472     -4.437809      7.401102
  C      -7.013023     -3.042056      6.880500
  O      -6.933203     -2.114013      7.690185
  C      -6.984153     -2.797109      5.386247
  C      -6.814653     -1.358246      4.984607
  C      -7.904172     -0.616032      4.507506
  C      -7.658641      0.688078      4.081276
  N      -6.465580      1.281962      4.107446
  C      -5.397660      0.598396      4.610627
  C      -5.565195     -0.750167      5.044313
  C      -7.189374     -4.592883      8.795389
  H     -10.195160      0.484481      6.450703
  H      -9.315220     -0.827989      7.285273
  H     -10.559771      0.131463      8.149339
  H      -7.298743     -0.221060      7.732732
  H      -5.103539     -0.299552      8.203300
  H      -3.002419      0.855331      8.930364
  H      -5.721682      6.849289      8.588025
  H      -7.095966      5.729487      8.711188
  H      -7.903942      4.840375      6.621319
  H      -7.355646      3.624401      4.498950
  H      -3.684119      5.678212      7.086710
  H      -7.279666      3.368429      8.667453
  H      -2.537229     -2.679975      8.697325
  H      -4.307145     -2.621955      8.449326
  H      -3.523773     -4.174234      8.778406
  H      -1.506120     -2.463051      6.805034
  H       0.219318     -2.317914      5.313661
  H       0.975028     -2.264909      2.936453
  H      -2.398972     -2.608708     -0.354463
  H      -4.133965     -3.036647     -0.511882
  H      -5.893554     -1.595012      0.560801
  H      -6.441610      0.593317      1.649459
  H      -1.712142     -0.504603      0.743583
  H      -3.706524     -3.551471      4.007217
  H      -8.274048     -7.097258     13.586767
  H      -6.504956     -7.042415     13.605570
  H      -7.433054     -5.538202     13.333584
  H      -7.312343     -4.966287     11.261539
  H      -7.393078     -7.977081      9.067580
  H      -7.317806     -7.746574      6.573394
  H      -7.907585     -3.219099      4.957134
  H      -6.166776     -3.415310      4.983698
  H      -8.902669     -1.049636      4.441628
  H      -8.480249      1.290552      3.674599
  H      -4.710729     -1.339742      5.372538
  H      -7.145171     -3.681003      9.395035
  N      -4.539505      4.029638      2.023033
  N      -5.475874      4.550584      1.237184
  H      -6.432623      4.436808      1.586545
  H      -5.276500      5.507729      0.936358
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705410923888
  N      -3.145366      4.291048      4.676401
  Mo     -3.888711      2.899065      3.218492
  N      -4.206826      1.260826      4.620199
  C      -3.097714      0.557913      5.249577
  C      -1.970547      1.499613      5.642195
  N      -1.461887      2.226706      4.486285
  C      -0.853647      3.521420      4.772867
  C      -1.885255      4.484836      5.352065
  C      -0.665622      1.425366      3.561169
  C      -0.981816      1.873475      2.130467
  N      -2.411010      1.955716      1.985669
  H      -1.505694      5.518576      5.245093
  H      -1.999689      4.309708      6.439164
  H      -0.478645      3.919730      3.818762
  H       0.014282      3.435605      5.458800
  H      -0.525813      1.179411      1.405381
  H      -0.543301      2.866146      1.936282
  H      -0.956448      0.371589      3.669673
  H       0.418582      1.496730      3.782492
  H      -3.437525      0.062373      6.176578
  H      -2.711152     -0.250892      4.596188
  H      -2.363251      2.228518      6.363759
  H      -1.169337      0.924848      6.155791
  C      -9.756827      0.173187      7.404001
  C      -8.756196      1.222988      7.842197
  O      -9.103709      2.386530      8.063407
  N      -7.470645      0.761120      7.978316
  C      -6.335020      1.463509      8.403415
  C      -5.123370      0.752671      8.478009
  C      -3.954235      1.387139      8.883453
  C      -3.989347      2.736113      9.216847
  F      -2.819134      3.342302      9.544140
  C      -5.172258      3.479256      9.143649
  C      -5.196222      4.955414      9.408044
  O      -4.556473      5.466585     10.314725
  C      -6.031554      5.804208      8.435321
  C      -5.820742      5.335825      7.017714
  C      -6.877752      4.808868      6.255505
  C      -6.581401      4.129607      5.076317
  N      -5.330196      3.981205      4.640785
  C      -4.297607      4.580623      5.307857
  C      -4.521728      5.271734      6.518741
  C      -6.344218      2.823577      8.737417
  C      -3.397799     -3.213721      8.266221
  C      -3.285267     -3.462770      6.777543
  O      -4.139099     -4.094994      6.156812
  N      -2.172784     -2.912778      6.181938
  C      -1.799388     -2.937082      4.825088
  C      -0.479672     -2.568440      4.513421
  C      -0.050912     -2.526124      3.192011
  C      -0.950908     -2.832654      2.179719
  F      -0.489004     -2.797402      0.898711
  C      -2.274182     -3.194773      2.445962
  C      -3.316467     -3.491943      1.398033
  O      -4.161350     -4.348856      1.607822
  C      -3.370249     -2.608478      0.150717
  C      -3.745761     -1.210907      0.592282
  C      -5.100329     -0.890744      0.813421
  C      -5.410619      0.323510      1.416393
  N      -4.469770      1.194510      1.792723
  C      -3.151341      0.937721      1.515976
  C      -2.763699     -0.279858      0.908519
  C      -2.681192     -3.263494      3.787691
  C      -7.392535     -6.613799     13.131358
  C      -7.367578     -6.964809     11.657285
  O      -7.383961     -8.130500     11.265988
  N      -7.320105     -5.875260     10.813893
  C      -7.279205     -5.841952      9.409257
  C      -7.325834     -6.996052      8.603060
  C      -7.286572     -6.865349      7.218542
  C      -7.200338     -5.608482      6.633037
  F      -7.169234     -5.556658      5.279686
  C      -7.143647     -4.436115      7.402346
  C      -7.014839     -3.040377      6.881434
  O      -6.933286     -2.112362      7.690957
  C      -6.986934     -2.795716      5.387127
  C      -6.816193     -1.357204      4.984765
  C      -7.904921     -0.614758      4.506199
  C      -7.658374      0.688876      4.079147
  N      -6.465005      1.282102      4.105767
  C      -5.397810      0.598301      4.610214
  C      -5.566401     -0.749811      5.044861
  C      -7.188713     -4.591033      8.796709
  H     -10.200275      0.489113      6.450109
  H      -9.320976     -0.825386      7.282163
  H     -10.563950      0.134004      8.148520
  H      -7.303714     -0.221060      7.730368
  H      -5.108102     -0.302048      8.200575
  H      -3.005919      0.850417      8.928087
  H      -5.721105      6.847031      8.589676
  H      -7.095454      5.727244      8.712087
  H      -7.903565      4.839488      6.621577
  H      -7.355153      3.624173      4.498833
  H      -3.683807      5.677338      7.087298
  H      -7.280837      3.367653      8.667585
  H      -2.536961     -2.686567      8.697472
  H      -4.306652     -2.622591      8.448359
  H      -3.528242     -4.177691      8.775699
  H      -1.506331     -2.466125      6.805212
  H       0.218255     -2.315263      5.314513
  H       0.975078     -2.260017      2.937752
  H      -2.396819     -2.607675     -0.355697
  H      -4.131612     -3.036235     -0.513290
  H      -5.891834     -1.595196      0.559617
  H      -6.440505      0.592766      1.648744
  H      -1.710776     -0.503569      0.742609
  H      -3.705065     -3.554098      4.005476
  H      -8.268027     -7.093246     13.589286
  H      -6.498809     -7.041154     13.607003
  H      -7.424827     -5.535592     13.335201
  H      -7.308543     -4.964075     11.263048
  H      -7.392353     -7.975187      9.069617
  H      -7.320512     -7.744976      6.575318
  H      -7.911170     -3.216804      4.958895
  H      -6.170532     -3.414891      4.984060
  H      -8.903611     -1.047859      4.439973
  H      -8.479362      1.291506      3.671457
  H      -4.712493     -1.339614      5.374114
  H      -7.143719     -3.679092      9.396205
  N      -4.538908      4.029611      2.023507
  N      -5.474954      4.551252      1.237753
  H      -6.431823      4.437473      1.586791
  H      -5.275284      5.508539      0.937575
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705411598721
  N      -3.145535      4.290771      4.676317
  Mo     -3.888763      2.898692      3.218329
  N      -4.207255      1.260420      4.619880
  C      -3.098399      0.557661      5.249915
  C      -1.971255      1.499433      5.642500
  N      -1.462304      2.226351      4.486592
  C      -0.853878      3.520936      4.773344
  C      -1.885491      4.484664      5.352051
  C      -0.665893      1.424974      3.561632
  C      -0.981589      1.873381      2.130922
  N      -2.410750      1.955663      1.985707
  H      -1.505793      5.518320      5.244735
  H      -2.000052      4.309944      6.439202
  H      -0.478279      3.919074      3.819410
  H       0.013691      3.434918      5.459704
  H      -0.525381      1.179468      1.405828
  H      -0.542998      2.866081      1.937084
  H      -0.956929      0.371263      3.669896
  H       0.418260      1.496133      3.783282
  H      -3.438434      0.062564      6.177071
  H      -2.711746     -0.251453      4.596976
  H      -2.364146      2.228545      6.363756
  H      -1.170192      0.924760      6.156427
  C      -9.755965      0.172474      7.402969
  C      -8.755492      1.222375      7.841304
  O      -9.103002      2.386130      8.061382
  N      -7.470062      0.760494      7.978409
  C      -6.334568      1.463145      8.403396
  C      -5.122738      0.752602      8.478013
  C      -3.953760      1.387497      8.883262
  C      -3.989227      2.736488      9.216585
  F      -2.819193      3.342994      9.543924
  C      -5.172342      3.479307      9.143389
  C      -5.196731      4.955472      9.407836
  O      -4.556679      5.466840     10.314195
  C      -6.032003      5.804111      8.434917
  C      -5.821120      5.335712      7.017320
  C      -6.878071      4.808711      6.255076
  C      -6.581606      4.129387      5.075950
  N      -5.330363      3.980944      4.640547
  C      -4.297814      4.580442      5.307625
  C      -4.522099      5.271766      6.518354
  C      -6.344111      2.823256      8.737221
  C      -3.399715     -3.214293      8.266877
  C      -3.287650     -3.462418      6.778015
  O      -4.143200     -4.091906      6.156812
  N      -2.173700     -2.914791      6.182999
  C      -1.800000     -2.938204      4.826220
  C      -0.480365     -2.568499      4.515313
  C      -0.050952     -2.525508      3.194159
  C      -0.950237     -2.832143      2.181257
  F      -0.487676     -2.796009      0.900508
  C      -2.273417     -3.195101      2.446681
  C      -3.315058     -3.492442      1.398143
  O      -4.159737     -4.349674      1.607483
  C      -3.368730     -2.608863      0.150905
  C      -3.744677     -1.211316      0.592295
  C      -5.099337     -0.891410      0.813189
  C      -5.409971      0.322852      1.415991
  N      -4.469374      1.194085      1.792403
  C      -3.150865      0.937547      1.515870
  C      -2.762878     -0.279966      0.908514
  C      -2.681050     -3.264766      3.788211
  C      -7.386236     -6.613982     13.131034
  C      -7.362464     -6.964686     11.656867
  O      -7.379314     -8.130315     11.265398
  N      -7.316542     -5.874998     10.813576
  C      -7.278258     -5.841455      9.408869
  C      -7.327827     -6.995328      8.602529
  C      -7.291001     -6.864345      7.217972
  C      -7.204313     -5.607449      6.632589
  F      -7.175643     -5.555414      5.279174
  C      -7.144767     -4.435304      7.402020
  C      -7.015160     -3.039544      6.881245
  O      -6.931908     -2.111793      7.690890
  C      -6.990009     -2.794484      5.386991
  C      -6.818132     -1.356200      4.984336
  C      -7.906120     -0.613486      4.504485
  C      -7.658614      0.689741      4.076807
  N      -6.464969      1.282368      4.103999
  C      -5.398494      0.598376      4.609763
  C      -5.568073     -0.749393      5.045095
  C      -7.187478     -4.590510      8.796420
  H     -10.200877      0.489422      6.450106
  H      -9.319689     -0.825678      7.279318
  H     -10.562064      0.131766      8.148547
  H      -7.302917     -0.221689      7.730555
  H      -5.107081     -0.302153      8.200687
  H      -3.005255      0.851099      8.927843
  H      -5.721735      6.847002      8.589202
  H      -7.095909      5.727048      8.711629
  H      -7.903892      4.839222      6.621135
  H      -7.355288      3.623899      4.498419
  H      -3.684244      5.677586      7.086863
  H      -7.280881      3.367078      8.667336
  H      -2.538721     -2.687503      8.698269
  H      -4.308728     -2.623727      8.449914
  H      -3.529455     -4.178751      8.775680
  H      -1.506583     -2.469877      6.806805
  H       0.216994     -2.315045      5.316816
  H       0.974988     -2.258603      2.940528
  H      -2.395216     -2.607834     -0.355363
  H      -4.129858     -3.036811     -0.513251
  H      -5.890654     -1.596061      0.559342
  H      -6.439949      0.591910      1.648172
  H      -1.709895     -0.503400      0.742676
  H      -3.704833     -3.556139      4.005389
  H      -8.268280     -7.083317     13.587040
  H      -6.498648     -7.052069     13.608241
  H      -7.406662     -5.535580     13.335380
  H      -7.303699     -4.963904     11.262861
  H      -7.394597     -7.974491      9.068987
  H      -7.327251     -7.743780      6.574611
  H      -7.915648     -3.214256      4.960503
  H      -6.175189     -3.414620      4.982172
  H      -8.904972     -1.046139      4.437804
  H      -8.479030      1.292559      3.668260
  H      -4.714719     -1.339416      5.375304
  H      -7.140344     -3.678780      9.396074
  N      -4.539031      4.029590      2.023829
  N      -5.475085      4.552607      1.239008
  H      -6.431837      4.439272      1.588523
  H      -5.274842      5.510028      0.939636
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705412904598
  N      -3.145276      4.289068      4.677365
  Mo     -3.888129      2.897467      3.218487
  N      -4.209205      1.259204      4.619421
  C      -3.101746      0.555813      5.251151
  C      -1.974340      1.496871      5.644717
  N      -1.463642      2.223370      4.489319
  C      -0.854277      3.517319      4.776985
  C      -1.885704      4.482241      5.354157
  C      -0.666935      1.421494      3.565077
  C      -0.980275      1.871059      2.134219
  N      -2.409199      1.954419      1.987098
  H      -1.505000      5.515506      5.246609
  H      -2.001408      4.308228      6.441301
  H      -0.476664      3.915021      3.823676
  H       0.012102      3.430314      5.464723
  H      -0.523575      1.177308      1.409289
  H      -0.540714      2.863564      1.941628
  H      -0.959360      0.368069      3.672468
  H       0.417014      1.491322      3.788164
  H      -3.443201      0.061458      6.178168
  H      -2.715044     -0.253960      4.599036
  H      -2.367560      2.226416      6.365354
  H      -1.174252      0.921718      6.159626
  C      -9.756040      0.173657      7.400442
  C      -8.755841      1.224385      7.837460
  O      -9.103685      2.388389      8.055680
  N      -7.470809      0.762413      7.977814
  C      -6.335857      1.465423      8.403619
  C      -5.124122      0.754938      8.480346
  C      -3.955723      1.390212      8.886698
  C      -3.991665      2.739420      9.219071
  F      -2.822095      3.346174      9.547600
  C      -5.174711      3.482138      9.143805
  C      -5.199495      4.958487      9.407095
  O      -4.560457      5.470636     10.313726
  C      -6.034059      5.806142      8.432794
  C      -5.822245      5.336461      7.015765
  C      -6.878834      4.809468      6.253034
  C      -6.581766      4.129680      5.074321
  N      -5.330274      3.980555      4.639850
  C      -4.297885      4.579666      5.307579
  C      -4.522871      5.271597      6.517853
  C      -6.345885      2.825763      8.736467
  C      -3.402677     -3.216828      8.265722
  C      -3.292047     -3.461461      6.776169
  O      -4.151468     -4.084152      6.153378
  N      -2.174308     -2.919959      6.182821
  C      -1.800277     -2.941642      4.826179
  C      -0.480450     -2.571470      4.516354
  C      -0.050275     -2.527306      3.195525
  C      -0.948906     -2.833169      2.181772
  F      -0.485543     -2.795857      0.901346
  C      -2.272137     -3.196565      2.446099
  C      -3.313096     -3.493375      1.396734
  O      -4.157663     -4.351000      1.604970
  C      -3.366025     -2.609312      0.149874
  C      -3.742332     -1.211919      0.591442
  C      -5.097131     -0.891903      0.811178
  C      -5.408176      0.322320      1.413869
  N      -4.467850      1.193363      1.791405
  C      -3.149130      0.936622      1.516189
  C      -2.760731     -0.280771      0.908880
  C      -2.680633     -3.267371      3.787338
  C      -7.369390     -6.614801     13.130749
  C      -7.347664     -6.964746     11.656373
  O      -7.363771     -8.130246     11.264474
  N      -7.306611     -5.874648     10.813381
  C      -7.273942     -5.840478      9.408534
  C      -7.327788     -6.993916      8.601863
  C      -7.296242     -6.862241      7.217239
  C      -7.210652     -5.605122      6.632171
  F      -7.186950     -5.552502      5.278632
  C      -7.147176     -4.433389      7.401891
  C      -7.018295     -3.037406      6.881396
  O      -6.931737     -2.110196      7.691297
  C      -6.997516     -2.791709      5.387204
  C      -6.823511     -1.353863      4.983784
  C      -7.909954     -0.610561      4.501282
  C      -7.660404      0.691851      4.072279
  N      -6.466131      1.283160      4.100440
  C      -5.401132      0.598531      4.608514
  C      -5.572867     -0.748372      5.045540
  C      -7.184603     -4.589302      8.796343
  H     -10.204958      0.491974      6.449973
  H      -9.318630     -0.823549      7.273280
  H     -10.559356      0.129933      8.148912
  H      -7.303217     -0.219951      7.730954
  H      -5.107904     -0.300016      8.203820
  H      -3.007217      0.853948      8.932889
  H      -5.724045      6.849227      8.586307
  H      -7.098158      5.729239      8.708842
  H      -7.904909      4.840523      6.618328
  H      -7.355242      3.624452      4.496286
  H      -3.685285      5.677402      7.086781
  H      -7.282554      3.369551      8.664803
  H      -2.541289     -2.691116      8.697651
  H      -4.311845     -2.627397      8.451211
  H      -3.531141     -4.182704      8.772317
  H      -1.505163     -2.479900      6.807900
  H       0.216398     -2.318445      5.318440
  H       0.975759     -2.259959      2.942733
  H      -2.392222     -2.608031     -0.355865
  H      -4.126738     -3.037096     -0.514870
  H      -5.888314     -1.596358      0.556361
  H      -6.438358      0.591561      1.644894
  H      -1.707627     -0.504242      0.743876
  H      -3.704482     -3.559091      4.003770
  H      -8.263380     -7.065156     13.582982
  H      -6.493641     -7.072671     13.610915
  H      -7.367881     -5.536410     13.336184
  H      -7.292612     -4.963741     11.262980
  H      -7.393420     -7.973267      9.068079
  H      -7.335810     -7.741312      6.573573
  H      -7.925597     -3.209147      4.963725
  H      -6.185503     -3.413568      4.979416
  H      -8.909177     -1.042229      4.433705
  H      -8.479548      1.295011      3.661681
  H      -4.720666     -1.338823      5.377864
  H      -7.134442     -3.677954      9.396334
  N      -4.537107      4.029746      2.024768
  N      -5.472591      4.556273      1.241628
  H      -6.429289      4.444381      1.591792
  H      -5.270495      5.513880      0.944087
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655473-Dmrr/orca E -7469.705414517893
  N      -3.145176      4.288877      4.677300
  Mo     -3.888195      2.897184      3.218547
  N      -4.209336      1.259141      4.619660
  C      -3.102020      0.555660      5.251522
  C      -1.974469      1.496601      5.644960
  N      -1.463772      2.222960      4.489479
  C      -0.854259      3.516865      4.777018
  C      -1.885580      4.481959      5.354082
  C      -0.667242      1.420934      3.565236
  C      -0.980362      1.870657      2.134389
  N      -2.409277      1.954141      1.987129
  H      -1.504740      5.515166      5.246444
  H      -2.001327      4.308067      6.441241
  H      -0.476586      3.914434      3.823681
  H       0.012104      3.429831      5.464775
  H      -0.523639      1.176901      1.409478
  H      -0.540691      2.863127      1.941884
  H      -0.960043      0.367595      3.672489
  H       0.416721      1.490363      3.788412
  H      -3.443558      0.061500      6.178609
  H      -2.715447     -0.254283      4.599532
  H      -2.367550      2.226230      6.365587
  H      -1.174409      0.921385      6.159843
  C      -9.756289      0.174351      7.399490
  C      -8.756169      1.224790      7.837357
  O      -9.103802      2.388971      8.054987
  N      -7.471193      0.762688      7.977798
  C      -6.336232      1.465543      8.403866
  C      -5.124635      0.754878      8.480867
  C      -3.956169      1.389997      8.887277
  C      -3.991920      2.739269      9.219399
  F      -2.822278      3.345890      9.547913
  C      -5.174848      3.482167      9.143940
  C      -5.199478      4.958530      9.407219
  O      -4.560116      5.470631     10.313647
  C      -6.033715      5.806374      8.432776
  C      -5.821996      5.336617      7.015758
  C      -6.878660      4.809765      6.253037
  C      -6.581671      4.129827      5.074395
  N      -5.330202      3.980500      4.639931
  C      -4.297731      4.579568      5.307577
  C      -4.522636      5.271582      6.517823
  C      -6.346097      2.825910      8.736622
  C      -3.402625     -3.216005      8.265684
  C      -3.291923     -3.461127      6.776216
  O      -4.151403     -4.083842      6.153518
  N      -2.174058     -2.919973      6.182805
  C      -1.800153     -2.941468      4.826145
  C      -0.480508     -2.570663      4.516259
  C      -0.050348     -2.526497      3.195436
  C      -0.948865     -2.832884      2.181736
  F      -0.485477     -2.795656      0.901318
  C      -2.271966     -3.196739      2.446120
  C      -3.312839     -3.493828      1.396743
  O      -4.157008     -4.351897      1.604734
  C      -3.365971     -2.609652      0.149943
  C      -3.742269     -1.212272      0.591490
  C      -5.097083     -0.892347      0.811309
  C      -5.408182      0.321859      1.413993
  N      -4.467886      1.192943      1.791522
  C      -3.149175      0.936289      1.516244
  C      -2.760726     -0.281040      0.908828
  C      -2.680398     -3.267712      3.787371
  C      -7.368625     -6.615006     13.130541
  C      -7.346405     -6.964905     11.656168
  O      -7.362032     -8.130394     11.264215
  N      -7.305623     -5.874759     10.813222
  C      -7.273352     -5.840525      9.408364
  C      -7.327392     -6.993922      8.601651
  C      -7.296265     -6.862176      7.217021
  C      -7.210882     -5.605026      6.632001
  F      -7.187676     -5.552312      5.278451
  C      -7.147210     -4.433333      7.401759
  C      -7.018541     -3.037330      6.881278
  O      -6.932707     -2.110043      7.691168
  C      -6.997797     -2.791654      5.387088
  C      -6.823798     -1.353807      4.983651
  C      -7.910163     -0.610476      4.501041
  C      -7.660526      0.691959      4.072136
  N      -6.466241      1.283238      4.100457
  C      -5.401310      0.598549      4.608603
  C      -5.573143     -0.748343      5.045575
  C      -7.184242     -4.589309      8.796211
  H     -10.205492      0.493537      6.449446
  H      -9.318745     -0.822659      7.271309
  H     -10.559444      0.129770      8.148092
  H      -7.303709     -0.219751      7.731174
  H      -5.108598     -0.300127      8.204522
  H      -3.007778      0.853553      8.933673
  H      -5.723390      6.849371      8.586260
  H      -7.097841      5.729836      8.708821
  H      -7.904737      4.840993      6.618306
  H      -7.355221      3.624640      4.496422
  H      -3.685007      5.677337      7.086723
  H      -7.282703      3.369785      8.664911
  H      -2.541073     -2.690535      8.697552
  H      -4.311441     -2.625873      8.450749
  H      -3.532013     -4.181622      8.772517
  H      -1.504737     -2.480181      6.807884
  H       0.216223     -2.317203      5.318309
  H       0.975564     -2.258749      2.942584
  H      -2.392209     -2.608362     -0.355873
  H      -4.126702     -3.037466     -0.514764
  H      -5.888233     -1.596864      0.556561
  H      -6.438378      0.591037      1.645049
  H      -1.707617     -0.504417      0.743744
  H      -3.704068     -3.559980      4.003928
  H      -8.264455     -7.062785     13.581755
  H      -6.494765     -7.075358     13.611707
  H      -7.364457     -5.536620     13.335983
  H      -7.291835     -4.963854     11.262842
  H      -7.392821     -7.973302      9.067827
  H      -7.336021     -7.741216      6.573325
  H      -7.926024     -3.208997      4.963796
  H      -6.185891     -3.413499      4.979111
  H      -8.909400     -1.042097      4.433377
  H      -8.479613      1.295189      3.661530
  H      -4.721028     -1.338859      5.377987
  H      -7.133920     -3.677994      9.396241
  N      -4.537241      4.029509      2.024886
  N      -5.472944      4.556361      1.242245
  H      -6.429524      4.444581      1.592762
  H      -5.270782      5.513960      0.944727
