123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.327717179751
  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
  H      -4.586353      4.663410      1.534898
  H      -2.970919      4.516919      1.400771
  H      -3.608312      5.478986      2.548479
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.346754531753
  N      -3.119797      4.158191      4.958219
  Mo     -3.743366      2.952957      3.422596
  N      -4.246675      1.228880      4.535764
  C      -3.097994      0.474558      5.011657
  C      -1.965700      1.424419      5.364729
  N      -1.618512      2.301312      4.223169
  C      -0.877169      3.494021      4.687817
  C      -1.817292      4.377576      5.519886
  C      -0.847152      1.566217      3.190142
  C      -1.495973      1.847073      1.832328
  N      -2.932833      1.665382      1.936662
  H      -1.512734      5.433667      5.431847
  H      -1.781632      4.112139      6.590871
  H      -0.553294      4.049875      3.797503
  H       0.010319      3.194583      5.266823
  H      -1.047184      1.216999      1.048221
  H      -1.304616      2.899120      1.561085
  H      -0.891891      0.491230      3.405170
  H       0.210285      1.867645      3.194532
  H      -3.340773     -0.082985      5.932326
  H      -2.773723     -0.276579      4.268594
  H      -2.315347      2.049671      6.194521
  H      -1.082659      0.856605      5.701973
  C     -13.058852      3.840244      9.488546
  C     -11.562570      4.029105      9.332577
  O     -11.017485      5.125854      9.327762
  N     -10.882254      2.835099      9.194371
  C      -9.507586      2.618171      9.016252
  C      -9.083671      1.335098      8.634651
  C      -7.737147      1.059694      8.434425
  C      -6.808123      2.068158      8.638028
  F      -5.497282      1.802904      8.396676
  C      -7.189987      3.354274      9.028277
  C      -6.159435      4.418585      9.250804
  O      -5.173710      4.236353      9.941523
  C      -6.362405      5.694387      8.430129
  C      -5.966532      5.262038      7.037591
  C      -6.945174      4.864457      6.104564
  C      -6.549935      4.296319      4.903443
  N      -5.262532      4.122044      4.594674
  C      -4.302894      4.515280      5.484601
  C      -4.620781      5.108931      6.714828
  C      -8.550368      3.621762      9.209134
  C       3.498962     -2.369925      6.869101
  C       2.298801     -2.515148      5.953860
  O       1.452878     -1.639521      5.809564
  N       2.268166     -3.730315      5.300843
  C       1.333960     -4.215314      4.372995
  C       1.661322     -5.370275      3.642259
  C       0.780260     -5.885740      2.701049
  C      -0.425014     -5.239327      2.467332
  F      -1.268362     -5.769247      1.545751
  C      -0.794912     -4.098610      3.187284
  C      -2.067943     -3.348464      2.999474
  O      -2.583717     -2.765238      3.944086
  C      -2.647626     -3.251863      1.585380
  C      -3.427142     -1.968851      1.445328
  C      -4.819652     -1.948605      1.299823
  C      -5.452117     -0.709542      1.308109
  N      -4.823799      0.450136      1.487760
  C      -3.477888      0.448669      1.662472
  C      -2.752793     -0.763982      1.572657
  C       0.095156     -3.608415      4.153940
  C      -8.662844     -6.819550     12.630216
  C      -8.413363     -7.165908     11.174955
  O      -8.389447     -8.312144     10.748494
  N      -8.217499     -6.047910     10.385286
  C      -7.964185     -5.966346      9.010070
  C      -7.897236     -7.090662      8.167548
  C      -7.643236     -6.921140      6.813005
  C      -7.455901     -5.651252      6.285983
  F      -7.212503     -5.568649      4.951886
  C      -7.515979     -4.502538      7.089778
  C      -7.335213     -3.089436      6.637164
  O      -7.420862     -2.173283      7.445738
  C      -7.042707     -2.823867      5.163738
  C      -6.867561     -1.359152      4.857581
  C      -7.982573     -0.534778      4.628215
  C      -7.740211      0.792014      4.296366
  N      -6.530800      1.348128      4.240208
  C      -5.439836      0.589283      4.529185
  C      -5.604482     -0.800172      4.808487
  C      -7.773531     -4.699858      8.455451
  H     -13.476495      3.338392      8.605681
  H     -13.276586      3.227169     10.372792
  H     -13.533157      4.818427      9.602991
  H     -11.453499      1.995380      9.152181
  H      -9.816018      0.541245      8.482886
  H      -7.403448      0.073686      8.116896
  H      -5.702239      6.480174      8.813776
  H      -7.408254      6.019045      8.447579
  H      -8.002565      4.982129      6.329992
  H      -7.286256      3.964510      4.172420
  H      -3.838714      5.376564      7.423624
  H      -8.872863      4.610857      9.518812
  H       4.430465     -2.428870      6.290683
  H       3.451185     -1.401114      7.373026
  H       3.505661     -3.168858      7.621892
  H       3.063871     -4.342487      5.461430
  H       2.615184     -5.870668      3.812174
  H       1.020609     -6.785779      2.137613
  H      -1.830357     -3.298526      0.853322
  H      -3.293909     -4.125585      1.418421
  H      -5.390675     -2.869581      1.195796
  H      -6.532735     -0.634456      1.164207
  H      -1.669856     -0.778307      1.695889
  H      -0.194204     -2.727539      4.718892
  H      -8.811271     -7.742234     13.197229
  H      -7.806270     -6.273381     13.046886
  H      -9.556816     -6.189262     12.725830
  H      -8.249141     -5.150541     10.862057
  H      -8.043005     -8.083959      8.579652
  H      -7.588015     -7.780404      6.146459
  H      -7.867491     -3.243822      4.570718
  H      -6.132327     -3.377242      4.892548
  H      -8.997781     -0.928189      4.684907
  H      -8.571120      1.466175      4.062852
  H      -4.737252     -1.447642      4.933362
  H      -7.818300     -3.806505      9.079912
  N      -3.741584      4.589796      2.005631
  H      -4.617658      4.647088      1.472316
  H      -2.993017      4.516022      1.307192
  H      -3.625486      5.504117      2.456715
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.353208660641
  N      -3.103087      4.207634      4.968894
  Mo     -3.732769      2.976521      3.465138
  N      -4.216101      1.282452      4.603421
  C      -3.073771      0.509095      5.077445
  C      -1.940052      1.452955      5.413451
  N      -1.610568      2.320820      4.248750
  C      -0.863632      3.528318      4.684092
  C      -1.791585      4.421223      5.515594
  C      -0.856775      1.565945      3.202166
  C      -1.518627      1.849484      1.855861
  N      -2.961396      1.690841      1.987606
  H      -1.478715      5.474871      5.417817
  H      -1.749745      4.165322      6.589483
  H      -0.545895      4.064960      3.777998
  H       0.033150      3.232893      5.252274
  H      -1.093869      1.209742      1.064760
  H      -1.306311      2.896659      1.571654
  H      -0.910914      0.493585      3.433629
  H       0.205073      1.857691      3.201879
  H      -3.320085     -0.042889      6.000585
  H      -2.764832     -0.250965      4.336706
  H      -2.268080      2.095350      6.240641
  H      -1.047218      0.892249      5.738699
  C     -13.031887      3.638748      9.086353
  C     -11.532996      3.875229      9.033086
  O     -11.024779      4.995665      9.054576
  N     -10.797379      2.707357      8.958064
  C      -9.403245      2.549382      8.876636
  C      -8.900529      1.279856      8.537224
  C      -7.530402      1.056673      8.433141
  C      -6.658623      2.105905      8.691199
  F      -5.325861      1.891905      8.541325
  C      -7.120250      3.381737      9.035240
  C      -6.151784      4.499795      9.282910
  O      -5.182346      4.374527     10.012788
  C      -6.372139      5.758530      8.428552
  C      -5.964739      5.324321      7.039633
  C      -6.941950      4.900777      6.113134
  C      -6.547813      4.310133      4.920239
  N      -5.252608      4.150631      4.616853
  C      -4.295017      4.571410      5.501587
  C      -4.611969      5.181573      6.721183
  C      -8.502923      3.597829      9.117397
  C       3.501448     -2.445641      6.827063
  C       2.284866     -2.579052      5.928683
  O       1.438221     -1.694258      5.805354
  N       2.228290     -3.789812      5.264452
  C       1.268888     -4.253512      4.347769
  C       1.576183     -5.404021      3.595657
  C       0.675444     -5.904533      2.660963
  C      -0.531419     -5.245366      2.458937
  F      -1.395245     -5.752793      1.541127
  C      -0.882870     -4.113178      3.202144
  C      -2.160661     -3.352962      3.046194
  O      -2.650801     -2.779121      4.011769
  C      -2.780833     -3.236197      1.647182
  C      -3.541450     -1.941143      1.520471
  C      -4.935238     -1.888861      1.400736
  C      -5.547748     -0.632384      1.414640
  N      -4.891028      0.519353      1.577147
  C      -3.542766      0.475672      1.722115
  C      -2.839993     -0.743762      1.631922
  C       0.028568     -3.633741      4.158704
  C      -8.604697     -6.964535     12.651238
  C      -8.367679     -7.255828     11.179925
  O      -8.344151     -8.391791     10.711866
  N      -8.182298     -6.113064     10.421092
  C      -7.940887     -5.994335      9.043475
  C      -7.876555     -7.099274      8.169433
  C      -7.633036     -6.890800      6.815110
  C      -7.454457     -5.603223      6.322918
  F      -7.220005     -5.477501      4.988987
  C      -7.512731     -4.475625      7.158297
  C      -7.337023     -3.045365      6.739608
  O      -7.421771     -2.151732      7.576782
  C      -7.051944     -2.736027      5.271672
  C      -6.872821     -1.270616      4.975981
  C      -7.978005     -0.434601      4.743435
  C      -7.724489      0.889992      4.383554
  N      -6.505409      1.433351      4.310722
  C      -5.432337      0.656761      4.614055
  C      -5.598484     -0.722328      4.912442
  C      -7.759190     -4.710886      8.521676
  H     -13.374871      3.111726      8.182234
  H     -13.296999      3.025610      9.961546
  H     -13.542878      4.604806      9.154795
  H     -11.331957      1.844947      8.889599
  H      -9.591046      0.455026      8.338731
  H      -7.137022      0.081428      8.140902
  H      -5.737179      6.565914      8.815092
  H      -7.428213      6.060332      8.431297
  H      -8.002842      5.008839      6.340806
  H      -7.275710      3.946229      4.195624
  H      -3.829348      5.464657      7.427370
  H      -8.889148      4.580948      9.379694
  H       4.428791     -2.506888      6.236127
  H       3.464182     -1.477489      7.337185
  H       3.520284     -3.250516      7.577924
  H       3.021125     -4.411060      5.405982
  H       2.533692     -5.911843      3.741896
  H       0.901902     -6.800633      2.080426
  H      -1.981260     -3.298975      0.893335
  H      -3.440590     -4.105262      1.491409
  H      -5.528522     -2.800205      1.305054
  H      -6.629687     -0.541713      1.281112
  H      -1.753280     -0.774167      1.742390
  H      -0.243306     -2.753032      4.737636
  H      -8.743581     -7.911384     13.183378
  H      -7.746225     -6.428035     13.084617
  H      -9.501627     -6.339668     12.784013
  H      -8.213348     -5.230688     10.926071
  H      -8.016038     -8.105465      8.559034
  H      -7.579490     -7.733216      6.122882
  H      -7.878947     -3.153036      4.674447
  H      -6.147289     -3.294630      4.981855
  H      -9.001090     -0.813596      4.818059
  H      -8.555351      1.565463      4.145189
  H      -4.731124     -1.373924      5.038960
  H      -7.801907     -3.832651      9.172174
  N      -3.754193      4.617004      1.992142
  H      -4.639820      4.653702      1.471203
  H      -3.017645      4.537108      1.280812
  H      -3.644545      5.540678      2.426992
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.338658571960
  N      -3.100724      4.253187      5.004706
  Mo     -3.730794      3.006974      3.521921
  N      -4.195491      1.331463      4.671858
  C      -3.059545      0.543387      5.140120
  C      -1.923253      1.481874      5.464580
  N      -1.615958      2.347013      4.287657
  C      -0.866977      3.562494      4.704532
  C      -1.784293      4.456020      5.543610
  C      -0.877019      1.584249      3.229002
  C      -1.549458      1.872988      1.891958
  N      -2.992982      1.732825      2.045478
  H      -1.463767      5.507771      5.447980
  H      -1.737840      4.198231      6.617054
  H      -0.557662      4.088374      3.789341
  H       0.038366      3.269014      5.260377
  H      -1.145157      1.228235      1.094125
  H      -1.323928      2.914996      1.599007
  H      -0.938017      0.514656      3.469492
  H       0.186859      1.869217      3.228796
  H      -3.307998     -0.009410      6.061627
  H      -2.763281     -0.218552      4.396038
  H      -2.231719      2.132680      6.292368
  H      -1.019859      0.928461      5.772264
  C     -12.917745      3.285839      8.627660
  C     -11.434001      3.597263      8.687508
  O     -10.988854      4.745151      8.734164
  N     -10.632076      2.472770      8.684108
  C      -9.228462      2.396283      8.712350
  C      -8.630654      1.156067      8.421026
  C      -7.246755      1.008061      8.427107
  C      -6.457491      2.106500      8.746349
  F      -5.108067      1.965553      8.703452
  C      -7.015497      3.357563      9.040444
  C      -6.132835      4.536243      9.325148
  O      -5.189162      4.476052     10.096486
  C      -6.390795      5.782904      8.458099
  C      -5.971659      5.362329      7.070815
  C      -6.943507      4.927420      6.144970
  C      -6.547715      4.329756      4.956572
  N      -5.248743      4.181097      4.658552
  C      -4.297196      4.617361      5.542085
  C      -4.614768      5.232522      6.756299
  C      -8.410966      3.496364      9.011726
  C       3.473988     -2.528823      6.770445
  C       2.246259     -2.640142      5.886453
  O       1.408182     -1.743352      5.783492
  N       2.163593     -3.841511      5.208992
  C       1.185030     -4.278190      4.299123
  C       1.473110     -5.419143      3.524329
  C       0.556792     -5.899720      2.594174
  C      -0.647840     -5.227522      2.421922
  F      -1.530033     -5.712077      1.508369
  C      -0.980994     -4.106580      3.188871
  C      -2.260087     -3.338869      3.065668
  O      -2.725792     -2.773110      4.048055
  C      -2.908637     -3.196203      1.682334
  C      -3.646981     -1.888795      1.577185
  C      -5.039543     -1.805288      1.476378
  C      -5.630389     -0.536790      1.500799
  N      -4.949618      0.603278      1.656535
  C      -3.602025      0.523709      1.780848
  C      -2.920533     -0.702671      1.684591
  C      -0.052895     -3.645161      4.139111
  C      -8.616736     -6.942162     12.708192
  C      -8.379049     -7.220492     11.235787
  O      -8.355463     -8.354958     10.760527
  N      -8.192971     -6.075086     10.482678
  C      -7.949298     -5.951197      9.105400
  C      -7.881078     -7.053054      8.226700
  C      -7.634382     -6.837057      6.873567
  C      -7.456954     -5.546240      6.389520
  F      -7.219274     -5.410699      5.056582
  C      -7.519581     -4.422728      7.229805
  C      -7.344311     -2.988235      6.819682
  O      -7.436139     -2.099845      7.663885
  C      -7.052485     -2.664160      5.358437
  C      -6.870947     -1.200631      5.072763
  C      -7.968493     -0.360732      4.830524
  C      -7.708950      0.959225      4.454925
  N      -6.486159      1.494760      4.375256
  C      -5.424311      0.712843      4.694436
  C      -5.590904     -0.658673      5.007308
  C      -7.768927     -4.664693      8.591130
  H     -13.165469      2.733051      7.707735
  H     -13.222605      2.667157      9.486053
  H     -13.477920      4.226457      8.643934
  H     -11.111927      1.581426      8.586186
  H      -9.256941      0.294783      8.171023
  H      -6.783331      0.053575      8.167207
  H      -5.788723      6.611096      8.852603
  H      -7.456716      6.050819      8.456264
  H      -8.005355      5.027389      6.372302
  H      -7.266033      3.948097      4.233291
  H      -3.834672      5.521938      7.462370
  H      -8.873112      4.457651      9.225735
  H       4.395365     -2.595527      6.170569
  H       3.451495     -1.564823      7.288973
  H       3.496061     -3.340587      7.513960
  H       2.950085     -4.474450      5.333131
  H       2.429451     -5.934689      3.648755
  H       0.768927     -6.788150      1.997119
  H      -2.125871     -3.270369      0.911619
  H      -3.582081     -4.055799      1.530687
  H      -5.652810     -2.703514      1.381940
  H      -6.711871     -0.430227      1.378380
  H      -1.833985     -0.750264      1.785606
  H      -0.308259     -2.771834      4.735489
  H      -8.755187     -7.894739     13.229843
  H      -7.760338     -6.408236     13.149126
  H      -9.513024     -6.317927     12.848880
  H      -8.225814     -5.195931     10.992876
  H      -8.020025     -8.060112      8.613211
  H      -7.577780     -7.675840      6.177395
  H      -7.874071     -3.082787      4.753801
  H      -6.151015     -3.226718      5.064935
  H      -8.994369     -0.730165      4.911527
  H      -8.539126      1.631779      4.207862
  H      -4.726503     -1.311052      5.139057
  H      -7.814972     -3.789887      9.245916
  N      -3.775129      4.656431      2.007404
  H      -4.668123      4.673761      1.499548
  H      -3.049423      4.575371      1.286497
  H      -3.673785      5.584712      2.432557
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.358231834784
  N      -3.108016      4.287549      5.052182
  Mo     -3.733313      3.035330      3.577686
  N      -4.192776      1.366295      4.727245
  C      -3.065167      0.568560      5.196844
  C      -1.925602      1.501416      5.517964
  N      -1.633212      2.367095      4.336534
  C      -0.882206      3.584324      4.747166
  C      -1.791811      4.473645      5.595859
  C      -0.900714      1.602270      3.271878
  C      -1.572177      1.898703      1.937889
  N      -3.015517      1.775717      2.098686
  H      -1.461333      5.523538      5.513529
  H      -1.747702      4.204181      6.666597
  H      -0.577557      4.107347      3.829201
  H       0.027926      3.289159      5.294431
  H      -1.180458      1.249839      1.137264
  H      -1.334054      2.936137      1.640577
  H      -0.970524      0.534167      3.514021
  H       0.164802      1.879974      3.280198
  H      -3.321100      0.014483      6.115307
  H      -2.774168     -0.193193      4.450135
  H      -2.221659      2.154805      6.347531
  H      -1.014983      0.952854      5.811549
  C     -12.791475      3.034837      8.233377
  C     -11.328418      3.399390      8.388529
  O     -10.931399      4.563869      8.449804
  N     -10.487404      2.307625      8.452907
  C      -9.086969      2.285111      8.575654
  C      -8.427244      1.068589      8.327007
  C      -7.044469      0.970234      8.426056
  C      -6.317233      2.095678      8.795402
  F      -4.963799      2.000874      8.840765
  C      -6.938168      3.326572      9.046994
  C      -6.123046      4.542998      9.365467
  O      -5.206809      4.528157     10.170954
  C      -6.413450      5.784052      8.498940
  C      -5.988528      5.385716      7.108497
  C      -6.953279      4.958883      6.172787
  C      -6.552219      4.362482      4.985975
  N      -5.250395      4.212657      4.697057
  C      -4.307162      4.649743      5.587795
  C      -4.629710      5.261253      6.800825
  C      -8.332536      3.413902      8.924285
  C       3.404387     -2.623909      6.742779
  C       2.175328     -2.710299      5.860552
  O       1.345982     -1.804393      5.774342
  N       2.077815     -3.898755      5.164761
  C       1.092111     -4.306808      4.250469
  C       1.369815     -5.431333      3.449121
  C       0.447466     -5.886354      2.513092
  C      -0.753318     -5.202708      2.363108
  F      -1.643433     -5.660197      1.443168
  C      -1.076021     -4.098184      3.156575
  C      -2.352077     -3.322303      3.057576
  O      -2.809365     -2.777051      4.054938
  C      -3.012591     -3.150502      1.684735
  C      -3.729134     -1.831224      1.601888
  C      -5.119271     -1.720467      1.505935
  C      -5.689826     -0.443800      1.542558
  N      -4.989856      0.683560      1.704052
  C      -3.644521      0.576200      1.823978
  C      -2.982056     -0.657809      1.720325
  C      -0.141626     -3.662503      4.112020
  C      -8.594851     -6.882364     12.775187
  C      -8.348334     -7.164737     11.306586
  O      -8.310825     -8.301463     10.839037
  N      -8.171247     -6.023401     10.547358
  C      -7.921796     -5.906383      9.171104
  C      -7.834453     -7.013201      8.301443
  C      -7.582173     -6.803666      6.948766
  C      -7.417976     -5.514630      6.457649
  F      -7.173659     -5.383430      5.125330
  C      -7.500031     -4.386624      7.288868
  C      -7.338579     -2.954359      6.868973
  O      -7.448058     -2.059750      7.704566
  C      -7.033441     -2.636440      5.411910
  C      -6.861980     -1.174360      5.121712
  C      -7.959406     -0.345474      4.851188
  C      -7.703765      0.971314      4.465932
  N      -6.483968      1.514135      4.398408
  C      -5.424194      0.744375      4.745367
  C      -5.584470     -0.624171      5.069683
  C      -7.754804     -4.621325      8.649840
  H     -12.958888      2.463508      7.307350
  H     -13.133518      2.414740      9.075811
  H     -13.382250      3.955467      8.199950
  H     -10.926422      1.398106      8.334113
  H      -9.001445      0.186384      8.033058
  H      -6.540730      0.030667      8.193812
  H      -5.834244      6.622925      8.903380
  H      -7.484967      6.027765      8.502571
  H      -8.015814      5.058855      6.393967
  H      -7.262302      3.979952      4.256472
  H      -3.854008      5.545430      7.512605
  H      -8.843355      4.357159      9.099192
  H       4.324515     -2.690979      6.142222
  H       3.390773     -1.667780      7.274922
  H       3.421903     -3.446286      7.473742
  H       2.857704     -4.541956      5.276468
  H       2.323572     -5.953531      3.557371
  H       0.651667     -6.761943      1.896154
  H      -2.239845     -3.229311      0.904896
  H      -3.698301     -3.998921      1.527002
  H      -5.748986     -2.605502      1.402674
  H      -6.769772     -0.321749      1.425313
  H      -1.897378     -0.722161      1.821804
  H      -0.387126     -2.801854      4.729041
  H      -8.724776     -7.834250     13.299178
  H      -7.747718     -6.336800     13.218210
  H      -9.497287     -6.267049     12.910866
  H      -8.217088     -5.141798     11.052006
  H      -7.963345     -8.017886      8.695712
  H      -7.510966     -7.646091      6.259538
  H      -7.841308     -3.070165      4.799456
  H      -6.126473     -3.195562      5.129618
  H      -8.983734     -0.718891      4.920462
  H      -8.536168      1.631816      4.197224
  H      -4.719502     -1.268758      5.220885
  H      -7.815825     -3.743364      9.297847
  N      -3.784999      4.699056      2.036913
  H      -4.684181      4.705831      1.536139
  H      -3.064241      4.615413      1.313000
  H      -3.687193      5.627829      2.459781
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.359623078341
  N      -3.122678      4.315500      5.078611
  Mo     -3.750587      3.047515      3.619840
  N      -4.194569      1.384135      4.779597
  C      -3.066250      0.586549      5.244031
  C      -1.923788      1.522279      5.548297
  N      -1.656662      2.387395      4.360593
  C      -0.905323      3.609204      4.758808
  C      -1.805656      4.492846      5.620957
  C      -0.928697      1.622111      3.292607
  C      -1.606667      1.912721      1.962349
  N      -3.047085      1.795745      2.137298
  H      -1.470804      5.542010      5.548198
  H      -1.756406      4.213147      6.688756
  H      -0.615782      4.131434      3.835971
  H       0.014152      3.318638      5.292640
  H      -1.225125      1.256224      1.163384
  H      -1.367319      2.945988      1.653389
  H      -0.998342      0.555331      3.538566
  H       0.136433      1.899922      3.301068
  H      -3.316773      0.037302      6.166568
  H      -2.781668     -0.177730      4.496876
  H      -2.207655      2.176045      6.381092
  H      -1.003121      0.982078      5.823895
  C     -12.641977      2.905204      7.873492
  C     -11.198661      3.295414      8.117022
  O     -10.826196      4.466582      8.187185
  N     -10.346898      2.219750      8.247835
  C      -8.957141      2.222123      8.457528
  C      -8.262441      1.019572      8.247295
  C      -6.888104      0.947471      8.427674
  C      -6.202754      2.084333      8.837603
  F      -4.851937      2.012921      8.956139
  C      -6.859851      3.302433      9.054209
  C      -6.093431      4.539305      9.404976
  O      -5.195762      4.549313     10.230704
  C      -6.409561      5.778397      8.545247
  C      -5.996828      5.398258      7.146962
  C      -6.962891      4.976173      6.210682
  C      -6.564890      4.376571      5.024873
  N      -5.263395      4.226502      4.730762
  C      -4.319695      4.670116      5.618194
  C      -4.640075      5.278412      6.832931
  C      -8.246057      3.362104      8.851072
  C       3.358053     -2.643513      6.715915
  C       2.125061     -2.723949      5.840328
  O       1.297622     -1.816757      5.762669
  N       2.022368     -3.908064      5.139544
  C       1.031974     -4.307184      4.227423
  C       1.306349     -5.420227      3.410216
  C       0.378108     -5.866616      2.476861
  C      -0.825144     -5.184324      2.345421
  F      -1.721893     -5.633630      1.428114
  C      -1.143912     -4.090458      3.154498
  C      -2.422199     -3.317875      3.076469
  O      -2.870043     -2.782104      4.082665
  C      -3.094845     -3.131846      1.712997
  C      -3.796583     -1.804410      1.643925
  C      -5.185907     -1.677910      1.559400
  C      -5.743489     -0.397601      1.603694
  N      -5.030665      0.721946      1.756308
  C      -3.685968      0.601318      1.865885
  C      -3.036303     -0.639495      1.760827
  C      -0.203620     -3.664678      4.107529
  C      -8.566234     -6.894318     12.806317
  C      -8.330574     -7.169662     11.335518
  O      -8.302133     -8.303195     10.862686
  N      -8.152833     -6.025628     10.581821
  C      -7.911545     -5.901920      9.205491
  C      -7.832557     -7.003856      8.330468
  C      -7.588530     -6.788814      6.977842
  C      -7.424269     -5.498575      6.492155
  F      -7.189354     -5.361409      5.158837
  C      -7.497842     -4.374717      7.329014
  C      -7.335982     -2.942680      6.914676
  O      -7.442347     -2.051221      7.752839
  C      -7.038086     -2.618214      5.459208
  C      -6.867649     -1.154224      5.176436
  C      -7.963090     -0.324816      4.900897
  C      -7.705843      0.992620      4.523915
  N      -6.486224      1.533916      4.459013
  C      -5.426870      0.764956      4.806153
  C      -5.590924     -0.604262      5.132095
  C      -7.744557     -4.614810      8.690096
  H     -12.740545      2.318181      6.948285
  H     -13.028694      2.291668      8.700353
  H     -13.242722      3.815408      7.788229
  H     -10.762054      1.301861      8.110797
  H      -8.796529      0.127499      7.915068
  H      -6.364476      0.015263      8.219556
  H      -5.836891      6.620774      8.950782
  H      -7.482860      6.010807      8.568162
  H      -8.024265      5.074866      6.434938
  H      -7.275574      3.989529      4.298558
  H      -3.862731      5.560455      7.542810
  H      -8.783964      4.294533      8.994646
  H       4.274681     -2.710204      6.111277
  H       3.348842     -1.689965      7.251792
  H       3.378242     -3.468498      7.442849
  H       2.801487     -4.553276      5.243616
  H       2.262024     -5.939975      3.504581
  H       0.579346     -6.733800      1.848517
  H      -2.333766     -3.216673      0.923069
  H      -3.791262     -3.971591      1.558768
  H      -5.826230     -2.554944      1.460105
  H      -6.823935     -0.266486      1.504205
  H      -1.952590     -0.714105      1.857591
  H      -0.445401     -2.813587      4.737815
  H      -8.697691     -7.848221     13.325222
  H      -7.714454     -6.355633     13.247133
  H      -9.463769     -6.275210     12.951463
  H      -8.192292     -5.146712     11.091418
  H      -7.962058     -8.009191      8.721406
  H      -7.524500     -7.627769      6.284795
  H      -7.846768     -3.050146      4.847100
  H      -6.133576     -3.176524      5.168777
  H      -8.987068     -0.697812      4.960347
  H      -8.537131      1.652693      4.252805
  H      -4.729718     -1.251884      5.282966
  H      -7.799739     -3.740566      9.342413
  N      -3.827690      4.713669      2.055382
  H      -4.730251      4.700474      1.568198
  H      -3.114189      4.630821      1.325434
  H      -3.739098      5.645477      2.471786
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.361001987386
  N      -3.137726      4.342611      5.080850
  Mo     -3.764579      3.053085      3.636982
  N      -4.202387      1.393000      4.808307
  C      -3.073170      0.605240      5.281978
  C      -1.932812      1.549547      5.572505
  N      -1.679862      2.407935      4.376233
  C      -0.928190      3.634051      4.763164
  C      -1.823821      4.515730      5.629618
  C      -0.944214      1.637643      3.317374
  C      -1.614765      1.917062      1.982655
  N      -3.053498      1.804644      2.157488
  H      -1.485327      5.564133      5.563969
  H      -1.775336      4.229390      6.695665
  H      -0.648969      4.153674      3.835903
  H      -0.003517      3.349055      5.290649
  H      -1.233934      1.249469      1.192900
  H      -1.372731      2.945785      1.661647
  H      -1.015395      0.572213      3.568666
  H       0.120325      1.916132      3.333310
  H      -3.322662      0.066856      6.211377
  H      -2.784447     -0.165079      4.542094
  H      -2.215222      2.205803      6.403403
  H      -1.005150      1.019203      5.842164
  C     -12.546921      2.882783      7.694305
  C     -11.110898      3.276413      7.972641
  O     -10.733580      4.446975      8.003771
  N     -10.272678      2.203489      8.181397
  C      -8.891608      2.209069      8.440037
  C      -8.191432      1.002538      8.284847
  C      -6.823489      0.939163      8.507283
  C      -6.149741      2.085800      8.903578
  F      -4.802001      2.017800      9.057303
  C      -6.813961      3.306276      9.073472
  C      -6.066553      4.554113      9.417909
  O      -5.179364      4.587016     10.254103
  C      -6.404902      5.785914      8.556713
  C      -6.008638      5.413856      7.151889
  C      -6.976130      4.997565      6.212936
  C      -6.579131      4.393195      5.029491
  N      -5.277877      4.237271      4.732354
  C      -4.333317      4.687594      5.617881
  C      -4.654932      5.294350      6.833601
  C      -8.193740      3.356840      8.828348
  C       3.303883     -2.668705      6.723241
  C       2.073010     -2.741678      5.844341
  O       1.250010     -1.831491      5.766923
  N       1.968740     -3.923695      5.140731
  C       0.980569     -4.316522      4.223739
  C       1.257336     -5.419866      3.395122
  C       0.329998     -5.858274      2.457662
  C      -0.874466     -5.177468      2.333098
  F      -1.769916     -5.619969      1.411563
  C      -1.195595     -4.092636      3.153387
  C      -2.474141     -3.321861      3.083217
  O      -2.925843     -2.799040      4.094206
  C      -3.145183     -3.123356      1.721613
  C      -3.832223     -1.787492      1.660258
  C      -5.220538     -1.647090      1.573461
  C      -5.765780     -0.363441      1.624145
  N      -5.041918      0.748105      1.777252
  C      -3.698175      0.616590      1.888240
  C      -3.060827     -0.632045      1.785164
  C      -0.256269     -3.676031      4.110769
  C      -8.536474     -6.913878     12.808472
  C      -8.297400     -7.188981     11.338262
  O      -8.261958     -8.321556     10.866375
  N      -8.125051     -6.043581     10.585477
  C      -7.882754     -5.916902      9.210156
  C      -7.793940     -7.017204      8.335196
  C      -7.549927     -6.800595      6.983348
  C      -7.395102     -5.509619      6.497755
  F      -7.159772     -5.371456      5.164757
  C      -7.478495     -4.386490      7.334618
  C      -7.327967     -2.954605      6.920640
  O      -7.440606     -2.065062      7.757864
  C      -7.026013     -2.629016      5.466575
  C      -6.863222     -1.163116      5.179582
  C      -7.960892     -0.343511      4.880840
  C      -7.707128      0.974997      4.508307
  N      -6.491226      1.525197      4.460978
  C      -5.429204      0.768676      4.827152
  C      -5.592018     -0.602228      5.157729
  C      -7.724995     -4.628469      8.695301
  H     -12.615043      2.253784      6.794821
  H     -12.967538      2.310753      8.533724
  H     -13.138135      3.790659      7.544659
  H     -10.686756      1.282253      8.066118
  H      -8.708813      0.099515      7.960004
  H      -6.300181     -0.000055      8.339369
  H      -5.830171      6.631138      8.953203
  H      -7.477792      6.015459      8.601099
  H      -8.037041      5.099083      6.436773
  H      -7.292003      4.004502      4.306030
  H      -3.876502      5.575173      7.542503
  H      -8.736949      4.290456      8.935988
  H       4.221268     -2.738316      6.120820
  H       3.298111     -1.716700      7.261464
  H       3.317950     -3.495299      7.447928
  H       2.745571     -4.571569      5.244562
  H       2.214092     -5.937797      3.484081
  H       0.532835     -6.718259      1.820585
  H      -2.388180     -3.212635      0.928881
  H      -3.852074     -3.953584      1.565130
  H      -5.869377     -2.516812      1.469361
  H      -6.845139     -0.221708      1.530371
  H      -1.978539     -0.717366      1.886370
  H      -0.499440     -2.832463      4.750101
  H      -8.663562     -7.867720     13.328104
  H      -7.688384     -6.370432     13.249595
  H      -9.437218     -6.299625     12.951490
  H      -8.171080     -5.165059     11.095083
  H      -7.916326     -8.023270      8.725974
  H      -7.478664     -7.638965      6.290812
  H      -7.828229     -3.066628      4.850640
  H      -6.115690     -3.180069      5.181218
  H      -8.982461     -0.724960      4.919563
  H      -8.538374      1.628722      4.222542
  H      -4.730540     -1.244777      5.326839
  H      -7.788271     -3.755161      9.347528
  N      -3.856381      4.714264      2.053332
  H      -4.760471      4.682421      1.574258
  H      -3.145610      4.629725      1.321612
  H      -3.776397      5.649830      2.462146
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.362627288287
  N      -3.158116      4.365992      5.095026
  Mo     -3.783728      3.053798      3.661513
  N      -4.218911      1.392707      4.841333
  C      -3.086966      0.618061      5.322929
  C      -1.952415      1.574225      5.603867
  N      -1.708696      2.430748      4.402723
  C      -0.955928      3.658843      4.786624
  C      -1.849974      4.536987      5.655892
  C      -0.952963      1.660296      3.358113
  C      -1.607240      1.929932      2.014332
  N      -3.043360      1.817738      2.183343
  H      -1.509341      5.585222      5.600650
  H      -1.805211      4.241061      6.719515
  H      -0.684870      4.180104      3.857900
  H      -0.028566      3.377091      5.310411
  H      -1.221035      1.252368      1.236115
  H      -1.364073      2.955704      1.685209
  H      -1.024332      0.594503      3.609532
  H       0.109856      1.942668      3.388053
  H      -3.332423      0.088492      6.258724
  H      -2.790520     -0.155315      4.588399
  H      -2.240343      2.227793      6.434722
  H      -1.018596      1.053971      5.870131
  C     -12.435149      2.866711      7.457534
  C     -11.008379      3.256886      7.787164
  O     -10.620846      4.423744      7.802468
  N     -10.192041      2.182644      8.062972
  C      -8.823505      2.186344      8.380195
  C      -8.117383      0.980102      8.264674
  C      -6.758107      0.924616      8.539202
  C      -6.099145      2.076197      8.945228
  F      -4.756767      2.012377      9.141748
  C      -6.772189      3.295732      9.082561
  C      -6.053871      4.555344      9.443112
  O      -5.172858      4.603012     10.285212
  C      -6.408141      5.780345      8.578851
  C      -6.029326      5.411610      7.168872
  C      -6.999568      5.004479      6.225853
  C      -6.602575      4.398646      5.044538
  N      -5.302032      4.235606      4.742781
  C      -4.353778      4.691663      5.626356
  C      -4.678666      5.289488      6.847552
  C      -8.143184      3.335696      8.787878
  C       3.272115     -2.691622      6.694052
  C       2.037345     -2.755424      5.818900
  O       1.222478     -1.838942      5.741453
  N       1.922983     -3.939284      5.119538
  C       0.930774     -4.327990      4.204830
  C       1.201241     -5.426036      3.367864
  C       0.267107     -5.856773      2.433773
  C      -0.937180     -5.174329      2.319593
  F      -1.837741     -5.611501      1.401016
  C      -1.252337     -4.093686      3.148388
  C      -2.528142     -3.319922      3.089779
  O      -2.977495     -2.804953      4.105655
  C      -3.200483     -3.108082      1.731072
  C      -3.866672     -1.759803      1.679946
  C      -5.254577     -1.600214      1.595343
  C      -5.781308     -0.311110      1.659143
  N      -5.039917      0.788349      1.812561
  C      -3.696063      0.641264      1.918740
  C      -3.078313     -0.619447      1.812771
  C      -0.306389     -3.686322      4.102877
  C      -8.490846     -6.922489     12.832415
  C      -8.257174     -7.200961     11.361254
  O      -8.222597     -8.332926     10.890600
  N      -8.088699     -6.054635     10.607961
  C      -7.852531     -5.925987      9.232174
  C      -7.763922     -7.025161      8.356642
  C      -7.526528     -6.808530      7.004051
  C      -7.377756     -5.517527      6.516900
  F      -7.148719     -5.380916      5.182918
  C      -7.460898     -4.394356      7.354270
  C      -7.317295     -2.962989      6.939757
  O      -7.429997     -2.073119      7.775938
  C      -7.022719     -2.638591      5.483183
  C      -6.866579     -1.170569      5.195790
  C      -7.967572     -0.357261      4.884208
  C      -7.716175      0.962315      4.516879
  N      -6.502635      1.516697      4.477894
  C      -5.437238      0.768639      4.854484
  C      -5.601738     -0.602769      5.189929
  C      -7.700779     -4.637134      8.716167
  H     -12.468816      2.211820      6.574953
  H     -12.896053      2.324028      8.294986
  H     -13.011840      3.773693      7.255118
  H     -10.606359      1.261061      7.951425
  H      -8.613274      0.069793      7.929495
  H      -6.232763     -0.018640      8.400870
  H      -5.826842      6.628391      8.960173
  H      -7.479034      6.011853      8.646980
  H      -8.060388      5.110202      6.447962
  H      -7.320017      4.012148      4.323691
  H      -3.898910      5.567491      7.556430
  H      -8.693170      4.267457      8.871504
  H       4.185949     -2.771551      6.087861
  H       3.278490     -1.738554      7.230347
  H       3.279106     -3.516485      7.420582
  H       2.695678     -4.592236      5.221941
  H       2.157963     -5.945363      3.447823
  H       0.464623     -6.713021      1.790037
  H      -2.450997     -3.204586      0.932724
  H      -3.924258     -3.923831      1.576391
  H      -5.915506     -2.459996      1.486959
  H      -6.859347     -0.151924      1.577247
  H      -1.997375     -0.721672      1.914981
  H      -0.545031     -2.846337      4.748906
  H      -8.615856     -7.874524     13.355802
  H      -7.640746     -6.377996     13.267906
  H      -9.391443     -6.308439     12.975993
  H      -8.134216     -5.175947     11.117293
  H      -7.881539     -8.031830      8.747524
  H      -7.455706     -7.647003      6.311667
  H      -7.824800     -3.076545      4.868101
  H      -6.108883     -3.182646      5.196021
  H      -8.986643     -0.745726      4.906734
  H      -8.546239      1.614439      4.223644
  H      -4.740502     -1.242950      5.373138
  H      -7.764338     -3.764133      9.368617
  N      -3.883788      4.711506      2.070888
  H      -4.789510      4.661903      1.597151
  H      -3.172918      4.626562      1.339721
  H      -3.811725      5.649798      2.474854
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.364406143446
  N      -3.170740      4.396532      5.077770
  Mo     -3.792396      3.047487      3.664809
  N      -4.226776      1.394648      4.864618
  C      -3.089541      0.641597      5.364679
  C      -1.964463      1.613802      5.633325
  N      -1.719801      2.457525      4.420080
  C      -0.968831      3.692528      4.794768
  C      -1.869220      4.576162      5.651210
  C      -0.935237      1.678216      3.402201
  C      -1.565924      1.930362      2.044029
  N      -3.000652      1.820418      2.199831
  H      -1.530648      5.624943      5.594831
  H      -1.832159      4.283659      6.716191
  H      -0.701186      4.206723      3.860860
  H      -0.041916      3.419164      5.323023
  H      -1.170287      1.239028      1.282934
  H      -1.318822      2.951716      1.704102
  H      -1.007185      0.613512      3.660685
  H       0.125388      1.965818      3.448665
  H      -3.331701      0.129778      6.311542
  H      -2.781802     -0.141695      4.644797
  H      -2.264815      2.272549      6.455905
  H      -1.027290      1.105290      5.909423
  C     -12.382850      2.905543      7.312608
  C     -10.957804      3.284246      7.667234
  O     -10.544617      4.442419      7.637251
  N     -10.173736      2.207743      8.020148
  C      -8.813935      2.203313      8.375621
  C      -8.116238      0.988146      8.314881
  C      -6.762057      0.934037      8.623017
  C      -6.101934      2.092313      9.005578
  F      -4.763928      2.024950      9.226531
  C      -6.768241      3.320000      9.093969
  C      -6.055204      4.587835      9.434567
  O      -5.182288      4.654983     10.284355
  C      -6.417118      5.800403      8.554859
  C      -6.050586      5.421718      7.144399
  C      -7.022500      5.014415      6.199693
  C      -6.622632      4.400774      5.024766
  N      -5.322522      4.230214      4.722299
  C      -4.370572      4.700985      5.599940
  C      -4.701715      5.297293      6.823057
  C      -8.133537      3.357149      8.768821
  C       3.260584     -2.722306      6.659512
  C       2.018486     -2.778076      5.792005
  O       1.212524     -1.853744      5.712902
  N       1.888689     -3.966715      5.102000
  C       0.887950     -4.352581      4.194400
  C       1.145108     -5.451678      3.354442
  C       0.199064     -5.876256      2.428803
  C      -1.002722     -5.187594      2.324298
  F      -1.913061     -5.620536      1.413698
  C      -1.304792     -4.104661      3.156083
  C      -2.575024     -3.321833      3.107842
  O      -3.014632     -2.805052      4.127339
  C      -3.252839     -3.100347      1.752273
  C      -3.891575     -1.736645      1.706531
  C      -5.278611     -1.550771      1.630612
  C      -5.779052     -0.251865      1.705269
  N      -5.012521      0.831882      1.851611
  C      -3.668607      0.659907      1.943981
  C      -3.078661     -0.615782      1.836187
  C      -0.347511     -3.704832      4.102898
  C      -8.438268     -6.995255     12.825286
  C      -8.207545     -7.264002     11.350531
  O      -8.172167     -8.391866     10.870128
  N      -8.042918     -6.109828     10.606416
  C      -7.811613     -5.968109      9.230888
  C      -7.722112     -7.059613      8.345259
  C      -7.490363     -6.831213      6.993411
  C      -7.347854     -5.535397      6.515611
  F      -7.124293     -5.388595      5.181994
  C      -7.431836     -4.419126      7.363079
  C      -7.295968     -2.983333      6.960055
  O      -7.407790     -2.101121      7.804193
  C      -7.009552     -2.648640      5.502596
  C      -6.860788     -1.177810      5.216722
  C      -7.966606     -0.372570      4.894457
  C      -7.719685      0.948583      4.527388
  N      -6.508451      1.508592      4.490380
  C      -5.438914      0.769920      4.877630
  C      -5.601718     -0.600223      5.223438
  C      -7.665919     -4.674522      8.724173
  H     -12.402446      2.207502      6.462761
  H     -12.878577      2.415379      8.162884
  H     -12.935602      3.811522      7.046911
  H     -10.600445      1.288730      7.936290
  H      -8.605911      0.067892      7.996965
  H      -6.240368     -0.017635      8.528458
  H      -5.827885      6.652436      8.916223
  H      -7.485759      6.039059      8.637432
  H      -8.084369      5.122001      6.418528
  H      -7.343553      4.010026      4.308792
  H      -3.921535      5.580510      7.530430
  H      -8.678065      4.294747      8.814902
  H       4.168896     -2.816758      6.046467
  H       3.282823     -1.765836      7.189950
  H       3.261125     -3.542647      7.391740
  H       2.655992     -4.626279      5.203279
  H       2.100029     -5.976621      3.425533
  H       0.385585     -6.733745      1.782530
  H      -2.513649     -3.211359      0.946384
  H      -3.998290     -3.898347      1.606733
  H      -5.956488     -2.398008      1.525525
  H      -6.854545     -0.068321      1.640300
  H      -1.998822     -0.740302      1.933335
  H      -0.577012     -2.863269      4.751337
  H      -8.561195     -7.950371     13.344216
  H      -7.586665     -6.452694     13.261148
  H      -9.339996     -6.383292     12.973390
  H      -8.089011     -5.235268     11.122899
  H      -7.834795     -8.070722      8.727295
  H      -7.419043     -7.664088      6.293652
  H      -7.812653     -3.084414      4.887617
  H      -6.091404     -3.183349      5.210988
  H      -8.982840     -0.770172      4.903991
  H      -8.549842      1.597872      4.226719
  H      -4.737919     -1.234817      5.420256
  H      -7.730625     -3.806799      9.384285
  N      -3.890987      4.687134      2.063086
  H      -4.796349      4.617291      1.588701
  H      -3.175275      4.597572      1.337126
  H      -3.828212      5.631154      2.455703
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.366631847197
  N      -3.182099      4.430510      5.095477
  Mo     -3.794651      3.053293      3.696456
  N      -4.236062      1.410328      4.908377
  C      -3.097712      0.672619      5.430789
  C      -1.981099      1.653021      5.698288
  N      -1.721785      2.484897      4.476463
  C      -0.974386      3.725181      4.850616
  C      -1.888647      4.613607      5.687951
  C      -0.908765      1.696935      3.484026
  C      -1.509370      1.944174      2.109941
  N      -2.944845      1.845235      2.245546
  H      -1.551211      5.662801      5.634120
  H      -1.868405      4.323350      6.754174
  H      -0.700844      4.233332      3.914650
  H      -0.052535      3.456803      5.389632
  H      -1.105673      1.243244      1.361747
  H      -1.249642      2.962028      1.768240
  H      -0.987922      0.632777      3.744833
  H       0.150718      1.984429      3.552595
  H      -3.344544      0.176158      6.384995
  H      -2.778939     -0.120422      4.726403
  H      -2.295607      2.319016      6.510301
  H      -1.046169      1.150098      5.991816
  C     -12.291102      2.849545      7.014725
  C     -10.885100      3.238401      7.432368
  O     -10.464744      4.394814      7.381818
  N     -10.125421      2.172742      7.866558
  C      -8.784099      2.180776      8.291323
  C      -8.075495      0.969782      8.283469
  C      -6.734323      0.933954      8.654037
  C      -6.099819      2.105746      9.044467
  F      -4.771964      2.054275      9.319823
  C      -6.780413      3.330149      9.086756
  C      -6.099641      4.614473      9.439464
  O      -5.244903      4.700643     10.306782
  C      -6.464687      5.817818      8.545130
  C      -6.089008      5.432137      7.139616
  C      -7.055271      5.025323      6.188088
  C      -6.643707      4.409674      5.019657
  N      -5.341859      4.235534      4.727139
  C      -4.392677      4.716918      5.605053
  C      -4.737139      5.307961      6.829108
  C      -8.131729      3.346066      8.701232
  C       3.231600     -2.818409      6.586867
  C       1.978649     -2.850921      5.731784
  O       1.186155     -1.912894      5.663148
  N       1.821731     -4.036293      5.039903
  C       0.804834     -4.402099      4.140749
  C       1.036137     -5.497198      3.287130
  C       0.071281     -5.899825      2.369775
  C      -1.122453     -5.193564      2.286259
  F      -2.050311     -5.605280      1.383441
  C      -1.398720     -4.113645      3.131679
  C      -2.657065     -3.309535      3.105658
  O      -3.077180     -2.798207      4.136670
  C      -3.347689     -3.060050      1.759589
  C      -3.945293     -1.675754      1.733717
  C      -5.328419     -1.447259      1.677752
  C      -5.788112     -0.133485      1.776811
  N      -4.983652      0.924925      1.920658
  C      -3.642614      0.708637      1.987599
  C      -3.094615     -0.583966      1.862662
  C      -0.423576     -3.736860      4.070642
  C      -8.356740     -7.011967     12.868977
  C      -8.123112     -7.280554     11.393519
  O      -8.076127     -8.409020     10.912554
  N      -7.969614     -6.124446     10.648149
  C      -7.740399     -5.981634      9.271643
  C      -7.639030     -7.073629      8.386041
  C      -7.410407     -6.843369      7.033218
  C      -7.282585     -5.545552      6.553956
  F      -7.060827     -5.397601      5.220160
  C      -7.378683     -4.429333      7.401121
  C      -7.259713     -2.990295      6.997622
  O      -7.378570     -2.107971      7.843327
  C      -6.978864     -2.652371      5.538583
  C      -6.846146     -1.180525      5.254178
  C      -7.959569     -0.389342      4.921904
  C      -7.724753      0.935437      4.554959
  N      -6.518685      1.508041      4.521769
  C      -5.444426      0.780288      4.918515
  C      -5.594724     -0.586946      5.272780
  C      -7.609155     -4.686957      8.762923
  H     -12.266496      2.118483      6.192247
  H     -12.834028      2.394098      7.856365
  H     -12.825566      3.745601      6.683857
  H     -10.547557      1.251054      7.787245
  H      -8.540088      0.037704      7.958065
  H      -6.197792     -0.014383      8.601491
  H      -5.881755      6.677996      8.899119
  H      -7.534950      6.053856      8.625015
  H      -8.120056      5.131902      6.397153
  H      -7.360810      4.016028      4.300899
  H      -3.961601      5.594889      7.541298
  H      -8.686062      4.279279      8.709661
  H       4.131729     -2.926619      5.962811
  H       3.276466     -1.863577      7.119846
  H       3.224974     -3.641053      7.317540
  H       2.579457     -4.708641      5.130196
  H       1.985097     -6.036453      3.340777
  H       0.237185     -6.754340      1.712683
  H      -2.624525     -3.186090      0.941108
  H      -4.121406     -3.832669      1.621403
  H      -6.032696     -2.273548      1.573840
  H      -6.858521      0.085545      1.736211
  H      -2.017088     -0.741709      1.946331
  H      -0.634386     -2.897486      4.729416
  H      -8.470721     -7.967525     13.390190
  H      -7.509358     -6.460517     13.303678
  H      -9.265186     -6.408323     13.015311
  H      -8.024576     -5.249811     11.163878
  H      -7.740041     -8.086575      8.768101
  H      -7.329795     -7.676290      6.333409
  H      -7.778311     -3.094304      4.922890
  H      -6.053590     -3.175566      5.246981
  H      -8.970928     -0.800691      4.920812
  H      -8.559504      1.577384      4.249285
  H      -4.723680     -1.208916      5.482716
  H      -7.683419     -3.818782      9.422722
  N      -3.872888      4.679520      2.090723
  H      -4.773891      4.596176      1.606916
  H      -3.146930      4.586267      1.375098
  H      -3.819227      5.627715      2.475225
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.369576174191
  N      -3.170100      4.470221      5.101621
  Mo     -3.761478      3.062371      3.719389
  N      -4.223702      1.444729      4.950647
  C      -3.090642      0.718917      5.511262
  C      -1.981479      1.700583      5.786065
  N      -1.683736      2.510458      4.554804
  C      -0.947301      3.759878      4.929714
  C      -1.890037      4.659213      5.724544
  C      -0.837693      1.704284      3.599724
  C      -1.392364      1.946499      2.203867
  N      -2.830110      1.870750      2.305979
  H      -1.554811      5.708824      5.667171
  H      -1.903095      4.381927      6.794554
  H      -0.651984      4.253526      3.991989
  H      -0.039149      3.500044      5.495143
  H      -0.979046      1.233119      1.472351
  H      -1.108260      2.958302      1.862613
  H      -0.932661      0.642907      3.867938
  H       0.220802      1.987141      3.699836
  H      -3.355604      0.246060      6.472865
  H      -2.760005     -0.092598      4.834215
  H      -2.314367      2.384766      6.576178
  H      -1.058049      1.198013      6.115873
  C     -12.285765      2.717553      6.779602
  C     -10.903348      3.144616      7.237184
  O     -10.498787      4.308136      7.159430
  N     -10.143880      2.108937      7.743056
  C      -8.816543      2.156834      8.214733
  C      -8.082735      0.959876      8.258859
  C      -6.752657      0.960713      8.676166
  C      -6.157144      2.157043      9.059499
  F      -4.839287      2.142277      9.377133
  C      -6.863499      3.370144      9.050057
  C      -6.211938      4.673187      9.398516
  O      -5.385046      4.781186     10.291152
  C      -6.553580      5.864501      8.473841
  C      -6.134906      5.465280      7.083723
  C      -7.081206      5.051642      6.117217
  C      -6.642655      4.427147      4.963713
  N      -5.335794      4.252304      4.702405
  C      -4.401844      4.747415      5.588226
  C      -4.773658      5.341478      6.804284
  C      -8.202780      3.347739      8.620849
  C       3.215343     -2.963622      6.469172
  C       1.946065     -2.968181      5.636599
  O       1.170699     -2.012073      5.583194
  N       1.747648     -4.148485      4.944759
  C       0.703561     -4.483989      4.063951
  C       0.890935     -5.578733      3.197055
  C      -0.102985     -5.950984      2.295909
  C      -1.280911     -5.214168      2.242103
  F      -2.238095     -5.593443      1.355161
  C      -1.512869     -4.134688      3.101322
  C      -2.750544     -3.294838      3.106436
  O      -3.132092     -2.782944      4.152735
  C      -3.462333     -3.004164      1.777145
  C      -3.996792     -1.593321      1.775868
  C      -5.369084     -1.297727      1.752940
  C      -5.765075      0.037658      1.881550
  N      -4.904371      1.056066      2.017009
  C      -3.574390      0.766291      2.043983
  C      -3.089099     -0.545360      1.896552
  C      -0.510088     -3.788261      4.024078
  C      -8.244471     -7.049651     12.911316
  C      -8.014510     -7.306188     11.432675
  O      -7.961739     -8.433232     10.941917
  N      -7.871203     -6.145082     10.692033
  C      -7.649257     -5.996148      9.313601
  C      -7.544330     -7.085256      8.421371
  C      -7.323679     -6.845381      7.067413
  C      -7.207573     -5.542730      6.594454
  F      -6.992972     -5.384002      5.260447
  C      -7.307445     -4.431601      7.448074
  C      -7.200996     -2.986053      7.051732
  O      -7.321067     -2.109156      7.906423
  C      -6.934005     -2.636089      5.592399
  C      -6.817197     -1.164807      5.309835
  C      -7.936797     -0.388042      4.971582
  C      -7.716701      0.941110      4.600496
  N      -6.515550      1.527623      4.563287
  C      -5.438548      0.806758      4.964562
  C      -5.569565     -0.554064      5.331899
  C      -7.529448     -4.698281      8.809906
  H     -12.217147      1.954404      5.987872
  H     -12.855818      2.286321      7.617456
  H     -12.819620      3.591729      6.392129
  H     -10.547208      1.177549      7.678475
  H      -8.519558      0.010410      7.938115
  H      -6.182996      0.029169      8.669272
  H      -5.986571      6.732193      8.836597
  H      -7.627696      6.099048      8.515701
  H      -8.151673      5.155813      6.301491
  H      -7.343129      4.024265      4.233685
  H      -4.012446      5.636868      7.529504
  H      -8.776571      4.269130      8.590808
  H       4.102496     -3.090327      5.828371
  H       3.289755     -2.009800      7.001927
  H       3.204717     -3.787303      7.200149
  H       2.491275     -4.838734      5.018118
  H       1.828024     -6.142044      3.226595
  H       0.028468     -6.804725      1.628503
  H      -2.763498     -3.154874      0.940975
  H      -4.273295     -3.740954      1.652677
  H      -6.113389     -2.090151      1.657194
  H      -6.824500      0.307714      1.876645
  H      -2.017350     -0.751024      1.958261
  H      -0.688153     -2.947660      4.691907
  H      -8.350369     -8.010251     13.426214
  H      -7.398196     -6.495473     13.347278
  H      -9.157085     -6.452495     13.065616
  H      -7.929759     -5.273437     11.212732
  H      -7.636143     -8.101677      8.798087
  H      -7.240114     -7.674209      6.361728
  H      -7.734103     -3.084604      4.980968
  H      -6.005410     -3.150688      5.293676
  H      -8.943457     -0.813005      4.965261
  H      -8.559022      1.573246      4.293122
  H      -4.688571     -1.158827      5.549643
  H      -7.606776     -3.832806      9.474608
  N      -3.787443      4.663474      2.106362
  H      -4.676963      4.573224      1.597196
  H      -3.041933      4.560238      1.411860
  H      -3.742575      5.617911      2.477243
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.372627317394
  N      -3.177557      4.510079      5.148031
  Mo     -3.729196      3.075449      3.779191
  N      -4.208057      1.479761      5.025502
  C      -3.084934      0.767118      5.626437
  C      -1.986529      1.753502      5.912734
  N      -1.656779      2.542994      4.676809
  C      -0.941221      3.803967      5.054399
  C      -1.915563      4.707016      5.807076
  C      -0.782602      1.722375      3.757507
  C      -1.288964      1.960311      2.340294
  N      -2.727624      1.907633      2.402957
  H      -1.584439      5.757878      5.749229
  H      -1.963071      4.440802      6.878971
  H      -0.623358      4.286194      4.118121
  H      -0.047334      3.558126      5.647998
  H      -0.864950      1.237496      1.624292
  H      -0.980331      2.966153      2.003114
  H      -0.894178      0.663551      4.031123
  H       0.273049      2.001406      3.892203
  H      -3.372668      0.312721      6.590749
  H      -2.737819     -0.058021      4.974615
  H      -2.338320      2.453185      6.680591
  H      -1.072511      1.256849      6.276574
  C     -12.168649      2.534267      6.379728
  C     -10.832760      3.006984      6.920203
  O     -10.451308      4.178716      6.836989
  N     -10.086328      2.006581      7.508624
  C      -8.794751      2.102212      8.065741
  C      -8.033515      0.927227      8.177967
  C      -6.733667      0.970480      8.677541
  C      -6.196883      2.190762      9.075649
  F      -4.901645      2.218474      9.473635
  C      -6.935897      3.384089      9.002582
  C      -6.340050      4.707952      9.370235
  O      -5.558872      4.844549     10.299495
  C      -6.674737      5.886610      8.426299
  C      -6.207135      5.482403      7.054026
  C      -7.124978      5.054277      6.069621
  C      -6.651093      4.426929      4.931139
  N      -5.337093      4.263375      4.707850
  C      -4.429888      4.776172      5.607560
  C      -4.836946      5.371154      6.810979
  C      -8.243495      3.317619      8.490436
  C       3.172622     -3.150346      6.299411
  C       1.885504     -3.109356      5.497393
  O       1.138979     -2.128721      5.470036
  N       1.631925     -4.275829      4.800479
  C       0.556335     -4.566574      3.941924
  C       0.690305     -5.654582      3.056267
  C      -0.334155     -5.984539      2.172848
  C      -1.489552     -5.211157      2.156980
  F      -2.479007     -5.545424      1.287135
  C      -1.668925     -4.139216      3.036663
  C      -2.879632     -3.260742      3.079491
  O      -3.226432     -2.759230      4.143233
  C      -3.603820     -2.915953      1.769813
  C      -4.065035     -1.481385      1.805799
  C      -5.419704     -1.112875      1.813322
  C      -5.746149      0.236671      1.985967
  N      -4.828472      1.205737      2.129013
  C      -3.515780      0.840163      2.118090
  C      -3.098321     -0.486396      1.934608
  C      -0.636077     -3.834019      3.940808
  C      -8.136539     -7.022546     13.002111
  C      -7.896452     -7.281905     11.526550
  O      -7.822712     -8.411566     11.042181
  N      -7.768991     -6.124546     10.778521
  C      -7.544064     -5.983076      9.399532
  C      -7.416911     -7.077141      8.515485
  C      -7.194341     -6.841960      7.160702
  C      -7.098188     -5.540494      6.679971
  F      -6.879459     -5.384977      5.346063
  C      -7.220674     -4.426011      7.525303
  C      -7.136059     -2.980513      7.120164
  O      -7.271659     -2.100654      7.970738
  C      -6.868216     -2.632425      5.661664
  C      -6.772780     -1.162302      5.375799
  C      -7.896861     -0.405464      5.015898
  C      -7.695133      0.927383      4.646470
  N      -6.503469      1.533803      4.621909
  C      -5.424099      0.827093      5.037727
  C      -5.533893     -0.529894      5.415223
  C      -7.444093     -4.687099      8.887663
  H     -12.028137      1.751052      5.617497
  H     -12.787277      2.112403      7.187407
  H     -12.692349      3.384596      5.930563
  H     -10.461403      1.063825      7.440667
  H      -8.426476     -0.037023      7.845163
  H      -6.133865      0.059583      8.725808
  H      -6.138488      6.766963      8.804435
  H      -7.754217      6.101203      8.428817
  H      -8.200814      5.146148      6.226469
  H      -7.326421      4.008958      4.186340
  H      -4.096929      5.679013      7.552388
  H      -8.839326      4.221992      8.407434
  H       4.040875     -3.299182      5.637797
  H       3.287562     -2.203060      6.836495
  H       3.154653     -3.978868      7.024755
  H       2.354909     -4.989791      4.849027
  H       1.610314     -6.245866      3.055870
  H      -0.243389     -6.831964      1.490954
  H      -2.929083     -3.085634      0.917552
  H      -4.450953     -3.611617      1.649953
  H      -6.205393     -1.863464      1.713954
  H      -6.790684      0.557251      2.017904
  H      -2.037514     -0.745155      1.977671
  H      -0.772917     -2.995793      4.621071
  H      -8.228350     -7.982764     13.520268
  H      -7.301721     -6.452275     13.439465
  H      -9.059381     -6.439849     13.150806
  H      -7.844181     -5.250612     11.293230
  H      -7.492969     -8.092206      8.898682
  H      -7.093287     -7.673595      6.460751
  H      -7.657517     -3.098220      5.048669
  H      -5.930881     -3.135761      5.370317
  H      -8.895145     -0.847076      4.990118
  H      -8.544905      1.543735      4.328179
  H      -4.645150     -1.115554      5.648863
  H      -7.538683     -3.818391      9.545843
  N      -3.709158      4.658741      2.156836
  H      -4.581976      4.560953      1.621714
  H      -2.944088      4.550336      1.484874
  H      -3.677909      5.618004      2.516570
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.376073048038
  N      -3.166582      4.533027      5.174088
  Mo     -3.655518      3.076895      3.815631
  N      -4.163063      1.506756      5.078297
  C      -3.060530      0.804616      5.730599
  C      -1.973869      1.794459      6.039211
  N      -1.599761      2.559783      4.806727
  C      -0.917654      3.833433      5.191259
  C      -1.933052      4.739892      5.884059
  C      -0.698752      1.723310      3.932424
  C      -1.139141      1.953603      2.490332
  N      -2.575874      1.928687      2.494684
  H      -1.604991      5.791602      5.823797
  H      -2.028501      4.491219      6.956791
  H      -0.563492      4.302710      4.262102
  H      -0.047502      3.607774      5.826976
  H      -0.698369      1.220376      1.795809
  H      -0.799703      2.951676      2.161221
  H      -0.833194      0.668564      4.211773
  H       0.351570      1.997025      4.111031
  H      -3.383316      0.368000      6.692021
  H      -2.692340     -0.034423      5.108609
  H      -2.349113      2.511274      6.778458
  H      -1.075590      1.303679      6.448094
  C     -12.217156      2.328409      6.262298
  C     -10.906966      2.861204      6.803814
  O     -10.561640      4.039006      6.678482
  N     -10.142406      1.912146      7.446249
  C      -8.864091      2.066889      8.017099
  C      -8.079710      0.916095      8.188075
  C      -6.794353      1.003195      8.708721
  C      -6.295975      2.249976      9.072505
  F      -5.011105      2.322751      9.497605
  C      -7.061151      3.421667      8.940360
  C      -6.499658      4.761838      9.290757
  O      -5.754146      4.931255     10.242812
  C      -6.809390      5.914612      8.310269
  C      -6.274784      5.496122      6.965998
  C      -7.148265      5.047538      5.955418
  C      -6.625515      4.414756      4.838712
  N      -5.303299      4.266448      4.671868
  C      -4.439637      4.797238      5.595616
  C      -4.894905      5.398757      6.775641
  C      -8.352907      3.310817      8.404157
  C       3.129396     -3.341219      6.125740
  C       1.830867     -3.253811      5.351211
  O       1.115521     -2.250803      5.349787
  N       1.525677     -4.401846      4.647301
  C       0.424670     -4.644584      3.808222
  C       0.508599     -5.723494      2.906330
  C      -0.538647     -6.009884      2.036127
  C      -1.667649     -5.199739      2.052362
  F      -2.683739     -5.485374      1.195718
  C      -1.797582     -4.138250      2.950363
  C      -2.978601     -3.223509      3.023482
  O      -3.298766     -2.732559      4.099916
  C      -3.699798     -2.824264      1.729722
  C      -4.080289     -1.370683      1.801721
  C      -5.409999     -0.925285      1.835974
  C      -5.664027      0.429745      2.059516
  N      -4.690330      1.341203      2.221687
  C      -3.400845      0.899345      2.172008
  C      -3.054105     -0.436043      1.944743
  C      -0.742241     -3.875063      3.840119
  C      -8.079901     -6.947683     13.073353
  C      -7.814695     -7.219421     11.606942
  O      -7.714985     -8.353865     11.140589
  N      -7.695834     -6.073268     10.844442
  C      -7.453415     -5.949626      9.467497
  C      -7.295053     -7.053672      8.602927
  C      -7.055918     -6.833862      7.249191
  C      -6.973870     -5.539033      6.751910
  F      -6.736572     -5.396857      5.419546
  C      -7.127586     -4.415694      7.577930
  C      -7.058777     -2.976134      7.153449
  O      -7.220723     -2.088234      7.989302
  C      -6.774881     -2.641738      5.697342
  C      -6.698616     -1.174258      5.402629
  C      -7.821724     -0.438351      5.008023
  C      -7.638669      0.897311      4.647611
  N      -6.459281      1.525629      4.650385
  C      -5.379810      0.834694      5.085122
  C      -5.470110     -0.520732      5.470198
  C      -7.367561     -4.660020      8.939508
  H     -12.043578      1.519769      5.535560
  H     -12.838100      1.921327      7.074490
  H     -12.755222      3.144830      5.771106
  H     -10.490803      0.957832      7.411552
  H      -8.453470     -0.062624      7.883761
  H      -6.170599      0.114104      8.806781
  H      -6.306703      6.806733      8.703903
  H      -7.890296      6.109978      8.253606
  H      -8.228922      5.125840      6.070837
  H      -7.262831      3.979140      4.071800
  H      -4.187323      5.722823      7.539539
  H      -8.968717      4.196711      8.278698
  H       3.980088     -3.509147      5.447749
  H       3.280802     -2.402952      6.668063
  H       3.102858     -4.175153      6.843098
  H       2.226435     -5.138444      4.672198
  H       1.408618     -6.342104      2.881251
  H      -0.485044     -6.848966      1.341990
  H      -3.042667     -3.012721      0.868285
  H      -4.579385     -3.476643      1.607173
  H      -6.236779     -1.627127      1.727878
  H      -6.689965      0.796682      2.129386
  H      -2.009222     -0.749586      1.971687
  H      -0.839414     -3.040664      4.530570
  H      -8.162173     -7.903619     13.599376
  H      -7.262881     -6.358422     13.516742
  H      -9.013402     -6.379609     13.203862
  H      -7.793135     -5.193682     11.345307
  H      -7.359980     -8.062957      9.000251
  H      -6.930292     -7.672733      6.563636
  H      -7.545329     -3.130974      5.078934
  H      -5.826446     -3.135299      5.426996
  H      -8.808750     -0.896179      4.948858
  H      -8.494006      1.494877      4.311522
  H      -4.578150     -1.088206      5.724554
  H      -7.485937     -3.784321      9.582597
  N      -3.566560      4.639167      2.183977
  H      -4.409841      4.542080      1.608812
  H      -2.774128      4.523929      1.546387
  H      -3.550740      5.602925      2.531788
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.379496831973
  N      -3.178586      4.554625      5.183023
  Mo     -3.621502      3.062997      3.853738
  N      -4.141119      1.517422      5.153244
  C      -3.047806      0.833282      5.835260
  C      -1.971163      1.836889      6.142077
  N      -1.581577      2.576725      4.904666
  C      -0.926500      3.865735      5.275318
  C      -1.965678      4.779115      5.923782
  C      -0.663922      1.724399      4.070437
  C      -1.058324      1.929163      2.610364
  N      -2.491004      1.922734      2.574272
  H      -1.639403      5.830673      5.851023
  H      -2.087540      4.552939      6.998615
  H      -0.555285      4.319088      4.345384
  H      -0.069360      3.666785      5.937351
  H      -0.606883      1.178866      1.942100
  H      -0.697843      2.917453      2.274906
  H      -0.812141      0.675155      4.362063
  H       0.381320      1.998409      4.275182
  H      -3.384543      0.414325      6.799890
  H      -2.664880     -0.016222      5.236168
  H      -2.362512      2.565315      6.860256
  H      -1.077792      1.360284      6.577638
  C     -12.147876      2.267528      6.019909
  C     -10.866803      2.823857      6.603611
  O     -10.519773      3.995940      6.454050
  N     -10.131339      1.901137      7.311086
  C      -8.880307      2.078828      7.929247
  C      -8.096721      0.939497      8.157824
  C      -6.834987      1.047057      8.723689
  C      -6.359605      2.304002      9.075589
  F      -5.091477      2.395010      9.546375
  C      -7.127091      3.464249      8.887876
  C      -6.589412      4.812760      9.230257
  O      -5.875156      5.006501     10.200902
  C      -6.889504      5.946810      8.229705
  C      -6.326868      5.516889      6.900025
  C      -7.173456      5.048620      5.875866
  C      -6.621530      4.401505      4.779744
  N      -5.295275      4.259694      4.647677
  C      -4.458767      4.814863      5.579395
  C      -4.944440      5.428785      6.739390
  C      -8.395098      3.333351      8.306232
  C       3.092748     -3.444595      5.990615
  C       1.783836     -3.327482      5.240457
  O       1.089740     -2.312019      5.258813
  N       1.445290     -4.463909      4.535274
  C       0.327191     -4.679845      3.713428
  C       0.378814     -5.750797      2.801417
  C      -0.685049     -6.012548      1.945467
  C      -1.799322     -5.184505      1.987194
  F      -2.833759     -5.444064      1.144540
  C      -1.897481     -4.130680      2.897175
  C      -3.060986     -3.199665      2.995947
  O      -3.364838     -2.718824      4.080891
  C      -3.784083     -2.768430      1.714485
  C      -4.107351     -1.303447      1.812891
  C      -5.417936     -0.807301      1.879205
  C      -5.620701      0.543250      2.150445
  N      -4.609775      1.410520      2.324834
  C      -3.336412      0.924960      2.227684
  C      -3.042970     -0.414058      1.956438
  C      -0.825068     -3.891924      3.771820
  C      -7.983844     -6.998931     13.121436
  C      -7.726540     -7.260564     11.652940
  O      -7.628611     -8.390609     11.181167
  N      -7.613559     -6.110253     10.897838
  C      -7.379955     -5.976563      9.521439
  C      -7.225212     -7.073236      8.649979
  C      -6.995276     -6.845192      7.297244
  C      -6.918782     -5.548602      6.807520
  F      -6.690700     -5.398294      5.474539
  C      -7.069125     -4.430958      7.640829
  C      -7.005896     -2.991902      7.223398
  O      -7.161297     -2.110301      8.062900
  C      -6.734596     -2.652068      5.766788
  C      -6.664846     -1.181295      5.479038
  C      -7.790138     -0.448775      5.083502
  C      -7.617380      0.890414      4.745484
  N      -6.442545      1.524878      4.754298
  C      -5.354711      0.838819      5.173953
  C      -5.441038     -0.522473      5.555166
  C      -7.299888     -4.683374      9.001981
  H     -11.938993      1.435288      5.331764
  H     -12.805809      1.886699      6.814211
  H     -12.663062      3.064177      5.475886
  H     -10.474210      0.944542      7.289936
  H      -8.454382     -0.045263      7.860745
  H      -6.209872      0.166484      8.867027
  H      -6.401169      6.845923      8.624169
  H      -7.969521      6.131844      8.148389
  H      -8.256126      5.118272      5.966634
  H      -7.237039      3.948200      4.005779
  H      -4.257432      5.770037      7.513339
  H      -9.011006      4.211046      8.136533
  H       3.927641     -3.624281      5.297740
  H       3.270969     -2.513094      6.535199
  H       3.063610     -4.281614      6.702866
  H       2.132383     -5.213225      4.542375
  H       1.267470     -6.382973      2.756726
  H      -0.655236     -6.845327      1.243893
  H      -3.145504     -2.969377      0.842947
  H      -4.686084     -3.389153      1.597745
  H      -6.272368     -1.473461      1.770564
  H      -6.630682      0.937000      2.264182
  H      -2.010806     -0.764395      1.959443
  H      -0.896456     -3.061890      4.470051
  H      -8.062132     -7.958186     13.640679
  H      -7.166023     -6.412261     13.564483
  H      -8.916233     -6.433062     13.261321
  H      -7.709309     -5.234112     11.404692
  H      -7.286030     -8.084189      9.041857
  H      -6.872773     -7.679251      6.606658
  H      -7.507366     -3.142334      5.153191
  H      -5.786794     -3.140712      5.487615
  H      -8.771792     -0.911556      5.004479
  H      -8.477040      1.485280      4.416825
  H      -4.549573     -1.091730      5.802607
  H      -7.415944     -3.812779      9.650673
  N      -3.497440      4.595732      2.199275
  H      -4.322415      4.489869      1.602182
  H      -2.688709      4.470201      1.585251
  H      -3.492416      5.565580      2.529359
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.382547252928
  N      -3.188787      4.562995      5.174253
  Mo     -3.571658      3.037069      3.866080
  N      -4.106067      1.504345      5.194259
  C      -3.023822      0.840517      5.906270
  C      -1.966029      1.865437      6.220661
  N      -1.562464      2.588485      4.981468
  C      -0.938013      3.893823      5.342435
  C      -2.001329      4.808209      5.949795
  C      -0.621717      1.727939      4.188309
  C      -0.959433      1.906138      2.711156
  N      -2.387541      1.911415      2.626001
  H      -1.677059      5.860129      5.870611
  H      -2.149311      4.599636      7.024798
  H      -0.548136      4.335915      4.414749
  H      -0.095814      3.723055      6.031419
  H      -0.490051      1.139233      2.075514
  H      -0.578413      2.885195      2.370497
  H      -0.782872      0.683033      4.486063
  H       0.416253      2.003636      4.425465
  H      -3.375407      0.427022      6.867350
  H      -2.615801     -0.009613      5.324656
  H      -2.383233      2.595595      6.921991
  H      -1.074785      1.409158      6.681657
  C     -12.198816      2.161930      6.093669
  C     -10.913430      2.744328      6.643547
  O     -10.563211      3.904093      6.433448
  N     -10.179482      1.855349      7.393451
  C      -8.922741      2.057168      7.989821
  C      -8.137284      0.929560      8.259624
  C      -6.871744      1.062407      8.808429
  C      -6.393205      2.333344      9.105427
  F      -5.123230      2.443575      9.567670
  C      -7.162420      3.483341      8.875279
  C      -6.642691      4.851822      9.168349
  O      -5.937184      5.095670     10.134367
  C      -6.963183      5.942930      8.127816
  C      -6.379874      5.498856      6.811294
  C      -7.196965      5.005169      5.773002
  C      -6.611482      4.354648      4.696416
  N      -5.280024      4.227857      4.595640
  C      -4.473235      4.811460      5.537935
  C      -4.994140      5.432770      6.678371
  C      -8.434426      3.324463      8.307353
  C       3.088739     -3.506212      5.886430
  C       1.775700     -3.366393      5.146741
  O       1.095568     -2.343934      5.178893
  N       1.421886     -4.493217      4.434454
  C       0.298929     -4.692910      3.615734
  C       0.339380     -5.753703      2.692886
  C      -0.728900     -5.999397      1.838727
  C      -1.837504     -5.165274      1.893435
  F      -2.876090     -5.410465      1.051995
  C      -1.925995     -4.120773      2.816099
  C      -3.082977     -3.186493      2.928510
  O      -3.391048     -2.722207      4.019226
  C      -3.792513     -2.724636      1.648528
  C      -4.073801     -1.251455      1.770438
  C      -5.371957     -0.721194      1.850635
  C      -5.542221      0.619279      2.167720
  N      -4.507301      1.449604      2.374872
  C      -3.240291      0.941725      2.246878
  C      -2.986238     -0.396861      1.928302
  C      -0.847918     -3.898374      3.687839
  C      -8.037310     -6.920250     13.155804
  C      -7.764008     -7.203291     11.693590
  O      -7.667919     -8.338346     11.239264
  N      -7.635216     -6.061818     10.927113
  C      -7.385399     -5.942904      9.552956
  C      -7.227053     -7.048819      8.696672
  C      -6.981457     -6.839418      7.344623
  C      -6.892954     -5.550275      6.839705
  F      -6.650481     -5.420334      5.507239
  C      -7.046181     -4.421038      7.657786
  C      -6.971919     -2.989939      7.222062
  O      -7.130321     -2.093533      8.044576
  C      -6.689979     -2.673259      5.761128
  C      -6.618896     -1.202365      5.473513
  C      -7.742606     -0.470913      5.063617
  C      -7.570712      0.870747      4.751702
  N      -6.398816      1.506439      4.789426
  C      -5.306864      0.823592      5.205581
  C      -5.401719     -0.545169      5.572011
  C      -7.292727     -4.655661      9.019522
  H     -11.994012      1.294312      5.450390
  H     -12.855266      1.825451      6.908290
  H     -12.713586      2.930149      5.510100
  H     -10.524775      0.899722      7.421651
  H      -8.496173     -0.067039      8.008204
  H      -6.252983      0.182126      8.979502
  H      -6.497063      6.864753      8.496016
  H      -8.046529      6.099406      8.040294
  H      -8.282197      5.058722      5.839859
  H      -7.204801      3.881756      3.916655
  H      -4.330528      5.795809      7.462816
  H      -9.054136      4.192572      8.109637
  H       3.916004     -3.690097      5.186221
  H       3.282974     -2.582158      6.437786
  H       3.054463     -4.348668      6.591423
  H       2.101610     -5.249081      4.430476
  H       1.223826     -6.390699      2.638401
  H      -0.706690     -6.824741      1.128689
  H      -3.159844     -2.929651      0.774451
  H      -4.710496     -3.319092      1.524558
  H      -6.244638     -1.359833      1.725374
  H      -6.541278      1.029722      2.304835
  H      -1.963778     -0.773103      1.917053
  H      -0.909230     -3.075170      4.395069
  H      -8.128211     -7.871704     13.686761
  H      -7.221460     -6.333223     13.600959
  H      -8.967153     -6.346699     13.276906
  H      -7.731921     -5.179285     11.422361
  H      -7.297853     -8.054335      9.100580
  H      -6.856302     -7.682774      6.666361
  H      -7.458457     -3.165826      5.145204
  H      -5.740928     -3.163482      5.490870
  H      -8.720706     -0.935225      4.957819
  H      -8.427695      1.469657      4.422973
  H      -4.516475     -1.124246      5.823130
  H      -7.411608     -3.777429      9.656546
  N      -3.415807      4.551110      2.190729
  H      -4.221251      4.432797      1.570308
  H      -2.587807      4.421390      1.604371
  H      -3.427153      5.524775      2.508728
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.384972053675
  N      -3.188333      4.575507      5.180813
  Mo     -3.554466      3.019650      3.897416
  N      -4.112500      1.507423      5.257113
  C      -3.039135      0.848192      5.984949
  C      -1.986962      1.878791      6.301743
  N      -1.569136      2.582055      5.054627
  C      -0.946537      3.893849      5.397883
  C      -2.013253      4.822844      5.975445
  C      -0.622273      1.700860      4.291282
  C      -0.918853      1.856369      2.804207
  N      -2.345154      1.886017      2.684479
  H      -1.676549      5.870386      5.887946
  H      -2.180463      4.631779      7.050967
  H      -0.541297      4.317557      4.467762
  H      -0.114095      3.735684      6.102238
  H      -0.447591      1.065928      2.199374
  H      -0.509515      2.820238      2.451382
  H      -0.805028      0.661922      4.597161
  H       0.414391      1.964738      4.548795
  H      -3.401967      0.438821      6.943603
  H      -2.620917     -0.004311      5.415074
  H      -2.414513      2.615900      6.990373
  H      -1.100431      1.429744      6.779329
  C     -12.202098      2.186921      5.981793
  C     -10.924588      2.779530      6.542862
  O     -10.575073      3.939503      6.327285
  N     -10.198922      1.899355      7.313661
  C      -8.947755      2.109674      7.921838
  C      -8.161378      0.986215      8.214169
  C      -6.904015      1.130642      8.783576
  C      -6.435284      2.405171      9.077828
  F      -5.176042      2.523971      9.566250
  C      -7.201491      3.550599      8.821887
  C      -6.689154      4.923423      9.112889
  O      -5.994135      5.174039     10.085403
  C      -6.993635      6.007056      8.059868
  C      -6.397474      5.549716      6.754466
  C      -7.200778      5.046405      5.709033
  C      -6.601791      4.376047      4.652865
  N      -5.269301      4.239161      4.575222
  C      -4.473456      4.836300      5.520867
  C      -5.009625      5.478165      6.643557
  C      -8.465152      3.382083      8.232988
  C       3.023571     -3.564924      5.882144
  C       1.711930     -3.413426      5.139173
  O       1.031050     -2.391256      5.183741
  N       1.361651     -4.530230      4.408039
  C       0.243080     -4.718153      3.579272
  C       0.290963     -5.762337      2.637393
  C      -0.771785     -5.993355      1.771281
  C      -1.882054     -5.161273      1.832978
  F      -2.913560     -5.392182      0.978828
  C      -1.979384     -4.133665      2.774827
  C      -3.139744     -3.203608      2.893088
  O      -3.470652     -2.770970      3.990430
  C      -3.827098     -2.708092      1.610473
  C      -4.081890     -1.230244      1.752180
  C      -5.373067     -0.680856      1.839725
  C      -5.523671      0.652662      2.194158
  N      -4.473626      1.457409      2.429299
  C      -3.209308      0.938163      2.280698
  C      -2.981077     -0.396785      1.924719
  C      -0.906784     -3.926471      3.658519
  C      -7.867702     -7.007000     13.178945
  C      -7.632912     -7.275212     11.705761
  O      -7.551288     -8.405857     11.235759
  N      -7.520814     -6.123713     10.949400
  C      -7.305924     -5.988057      9.570189
  C      -7.171831     -7.084473      8.696526
  C      -6.959671     -6.859955      7.340569
  C      -6.880558     -5.564419      6.848533
  F      -6.670814     -5.420561      5.511920
  C      -7.010573     -4.443769      7.684000
  C      -6.942642     -3.007050      7.263128
  O      -7.074040     -2.119983      8.100562
  C      -6.693783     -2.675087      5.797226
  C      -6.623886     -1.200679      5.519340
  C      -7.754578     -0.466569      5.129181
  C      -7.586235      0.881917      4.840268
  N      -6.413678      1.518748      4.880208
  C      -5.312176      0.832779      5.268652
  C      -5.406586     -0.543239      5.613110
  C      -7.223576     -4.694335      9.049206
  H     -11.985605      1.312537      5.350305
  H     -12.868704      1.856943      6.791716
  H     -12.711987      2.947318      5.382977
  H     -10.542533      0.943239      7.348815
  H      -8.511536     -0.015866      7.965925
  H      -6.286807      0.252056      8.970277
  H      -6.527533      6.931196      8.423959
  H      -8.076043      6.166509      7.959639
  H      -8.287423      5.103786      5.759874
  H      -7.187478      3.895136      3.871841
  H      -4.357421      5.850168      7.434476
  H      -9.083779      4.247042      8.017363
  H       3.853679     -3.738864      5.181664
  H       3.216945     -2.649080      6.448272
  H       2.986487     -4.418208      6.574921
  H       2.042287     -5.285455      4.394739
  H       1.177492     -6.397260      2.577258
  H      -0.743586     -6.805953      1.045801
  H      -3.189778     -2.911407      0.739035
  H      -4.756092     -3.281873      1.469462
  H      -6.256413     -1.302319      1.697684
  H      -6.515601      1.074025      2.348246
  H      -1.963638     -0.788680      1.902160
  H      -0.973019     -3.115957      4.380774
  H      -7.947783     -7.964156     13.702349
  H      -7.038361     -6.426700     13.609397
  H      -8.792937     -6.431909     13.330268
  H      -7.602694     -5.246842     11.457455
  H      -7.234850     -8.095062      9.090693
  H      -6.853460     -7.696161      6.649263
  H      -7.478935     -3.158537      5.194995
  H      -5.752714     -3.164801      5.498807
  H      -8.733336     -0.932597      5.020341
  H      -8.447252      1.488387      4.534130
  H      -4.518323     -1.130045      5.842377
  H      -7.323989     -3.823002      9.699987
  N      -3.366422      4.510760      2.199421
  H      -4.163327      4.389452      1.566226
  H      -2.528133      4.366302      1.630916
  H      -3.376208      5.488412      2.505427
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.386658381452
  N      -3.186802      4.586434      5.203740
  Mo     -3.530755      3.003191      3.939489
  N      -4.106972      1.504378      5.309011
  C      -3.041892      0.853993      6.059243
  C      -2.002398      1.892726      6.385721
  N      -1.570301      2.583259      5.132206
  C      -0.950201      3.900829      5.465625
  C      -2.025026      4.834799      6.018773
  C      -0.608910      1.690591      4.393552
  C      -0.867060      1.832762      2.897062
  N      -2.292076      1.881467      2.746624
  H      -1.682333      5.880654      5.932675
  H      -2.212642      4.649905      7.092112
  H      -0.532558      4.312257      4.535204
  H      -0.125784      3.751156      6.181556
  H      -0.394261      1.023509      2.318716
  H      -0.433323      2.782995      2.535913
  H      -0.807736      0.655239      4.700702
  H       0.423683      1.946286      4.675697
  H      -3.419950      0.443627      7.011329
  H      -2.605666      0.003152      5.500688
  H      -2.444558      2.634738      7.060242
  H      -1.119592      1.454442      6.880099
  C     -12.135715      2.075356      5.875879
  C     -10.878022      2.694748      6.453721
  O     -10.537309      3.856380      6.223308
  N     -10.157243      1.838193      7.257164
  C      -8.919202      2.077477      7.884449
  C      -8.119982      0.970735      8.209763
  C      -6.874750      1.146011      8.801247
  C      -6.432241      2.434012      9.084839
  F      -5.186241      2.581967      9.597687
  C      -7.211568      3.564284      8.794582
  C      -6.731816      4.952829      9.076219
  O      -6.059990      5.231528     10.057776
  C      -7.051618      6.018002      8.006417
  C      -6.431301      5.555856      6.715189
  C      -7.216347      5.034782      5.665799
  C      -6.596796      4.356805      4.628077
  N      -5.262400      4.229693      4.569616
  C      -4.482028      4.845934      5.517422
  C      -5.039524      5.497346      6.625159
  C      -8.461320      3.363604      8.183087
  C       2.965902     -3.608058      5.823080
  C       1.655108     -3.446285      5.079054
  O       0.974831     -2.422257      5.131823
  N       1.302618     -4.554809      4.335191
  C       0.184879     -4.727626      3.501032
  C       0.232867     -5.754872      2.539694
  C      -0.829897     -5.967529      1.667458
  C      -1.938988     -5.134084      1.742939
  F      -2.969760     -5.346621      0.882909
  C      -2.036663     -4.124226      2.704163
  C      -3.198711     -3.196081      2.837547
  O      -3.542121     -2.796241      3.944188
  C      -3.869990     -2.658211      1.561637
  C      -4.091266     -1.178093      1.733283
  C      -5.372493     -0.607240      1.837320
  C      -5.496580      0.720383      2.229877
  N      -4.427669      1.495161      2.486144
  C      -3.171973      0.957463      2.315886
  C      -2.972510     -0.370601      1.920713
  C      -0.964890     -3.935972      3.593800
  C      -7.831798     -6.953082     13.235177
  C      -7.604122     -7.234402     11.762573
  O      -7.528505     -8.370281     11.299754
  N      -7.491187     -6.089168     10.995698
  C      -7.281897     -5.966701      9.613519
  C      -7.154997     -7.072406      8.748149
  C      -6.948048     -6.859879      7.388467
  C      -6.867035     -5.567713      6.885066
  F      -6.663017     -5.435241      5.546422
  C      -6.989684     -4.439499      7.711886
  C      -6.918409     -3.004725      7.278956
  O      -7.045589     -2.109005      8.111399
  C      -6.679809     -2.683196      5.808119
  C      -6.611671     -1.211365      5.524313
  C      -7.742424     -0.480771      5.128945
  C      -7.574665      0.872013      4.846690
  N      -6.405241      1.514034      4.904976
  C      -5.305233      0.827476      5.297597
  C      -5.396377     -0.549660      5.627812
  C      -7.197642     -4.678008      9.080304
  H     -11.894578      1.191088      5.266114
  H     -12.816477      1.752808      6.677891
  H     -12.641570      2.817774      5.250937
  H     -10.488660      0.878237      7.304018
  H      -8.447043     -0.042463      7.970631
  H      -6.248548      0.278047      9.010937
  H      -6.612081      6.958970      8.361272
  H      -8.137462      6.151437      7.895511
  H      -8.304625      5.082034      5.702393
  H      -7.169377      3.860226      3.846541
  H      -4.402076      5.882888      7.422245
  H      -9.089666      4.215096      7.940781
  H       3.797048     -3.777723      5.121743
  H       3.161038     -2.697746      6.398255
  H       2.925588     -4.468072      6.508318
  H       1.981753     -5.311387      4.313056
  H       1.119013     -6.390251      2.469116
  H      -0.802571     -6.766917      0.926474
  H      -3.235653     -2.859066      0.687026
  H      -4.813622     -3.205071      1.408467
  H      -6.267918     -1.207860      1.678599
  H      -6.478975      1.160957      2.397939
  H      -1.962170     -0.781938      1.883319
  H      -1.030816     -3.140135      4.332638
  H      -7.913654     -7.905854     13.767126
  H      -6.997723     -6.372372     13.657476
  H      -8.754568     -6.372600     13.385559
  H      -7.568090     -5.207764     11.496864
  H      -7.219577     -8.079774      9.151428
  H      -6.847529     -7.702523      6.703298
  H      -7.469706     -3.169516      5.213571
  H      -5.740951     -3.175482      5.505319
  H      -8.719203     -0.951164      5.013024
  H      -8.434970      1.480005      4.540787
  H      -4.506985     -1.134379      5.861989
  H      -7.292425     -3.800154      9.724313
  N      -3.322233      4.484806      2.227150
  H      -4.110857      4.355085      1.584116
  H      -2.474059      4.336349      1.674429
  H      -3.338094      5.464191      2.527344
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.387333201189
  N      -3.199883      4.595447      5.218252
  Mo     -3.546443      3.006159      3.950602
  N      -4.132360      1.499870      5.323070
  C      -3.070975      0.836780      6.067222
  C      -2.035573      1.876951      6.404911
  N      -1.611593      2.571645      5.148089
  C      -0.977676      3.884222      5.475371
  C      -2.038398      4.823362      6.036494
  C      -0.660199      1.672171      4.405537
  C      -0.896127      1.804199      2.911163
  N      -2.321571      1.875885      2.737938
  H      -1.677253      5.864158      5.960084
  H      -2.228015      4.633712      7.108632
  H      -0.555393      4.289422      4.544331
  H      -0.151357      3.729754      6.189167
  H      -0.429863      0.971375      2.361848
  H      -0.436489      2.735101      2.531996
  H      -0.878967      0.641741      4.709556
  H       0.374432      1.907857      4.698951
  H      -3.454825      0.402419      7.005281
  H      -2.624502     -0.000126      5.496161
  H      -2.479684      2.613057      7.084624
  H      -1.146402      1.443226      6.891694
  C     -12.132840      2.058875      5.978783
  C     -10.869839      2.685671      6.537675
  O     -10.541494      3.851596      6.307130
  N     -10.126641      1.830297      7.323279
  C      -8.877688      2.076930      7.926211
  C      -8.063784      0.975038      8.237261
  C      -6.809631      1.161017      8.809301
  C      -6.373181      2.451574      9.090184
  F      -5.123547      2.609734      9.592147
  C      -7.163381      3.576451      8.809972
  C      -6.693668      4.969919      9.090935
  O      -6.016796      5.253863     10.067273
  C      -7.045585      6.034485      8.029580
  C      -6.431701      5.582476      6.732550
  C      -7.219282      5.059532      5.686472
  C      -6.604127      4.382133      4.646671
  N      -5.269421      4.256328      4.581710
  C      -4.486552      4.872286      5.530912
  C      -5.038385      5.530744      6.637152
  C      -8.420712      3.366637      8.214682
  C       2.930865     -3.582584      5.903686
  C       1.634874     -3.436156      5.129944
  O       0.937975     -2.421647      5.169782
  N       1.315395     -4.546454      4.373605
  C       0.220677     -4.729066      3.511136
  C       0.308132     -5.744755      2.540255
  C      -0.731205     -5.963542      1.641112
  C      -1.854847     -5.147987      1.700018
  F      -2.861176     -5.367325      0.813160
  C      -1.992314     -4.150775      2.670196
  C      -3.178320     -3.248870      2.783872
  O      -3.569169     -2.880666      3.883003
  C      -3.810492     -2.698758      1.492513
  C      -4.051260     -1.218703      1.653418
  C      -5.346154     -0.673898      1.731526
  C      -5.503711      0.649510      2.131095
  N      -4.456012      1.436458      2.425085
  C      -3.181854      0.936084      2.277720
  C      -2.954090     -0.385722      1.864981
  C      -0.944433     -3.957283      3.586393
  C      -7.803905     -6.894258     13.233196
  C      -7.602513     -7.188086     11.758582
  O      -7.547586     -8.328097     11.300959
  N      -7.488260     -6.048384     10.982962
  C      -7.299030     -5.936601      9.596568
  C      -7.198845     -7.049964      8.736255
  C      -7.010924     -6.848906      7.371558
  C      -6.922651     -5.560278      6.858552
  F      -6.739093     -5.438752      5.516205
  C      -7.018626     -4.425458      7.680083
  C      -6.936740     -2.994387      7.236336
  O      -7.040355     -2.090814      8.065313
  C      -6.721669     -2.683973      5.758574
  C      -6.645987     -1.213124      5.474292
  C      -7.777929     -0.475116      5.097071
  C      -7.602335      0.884760      4.837010
  N      -6.431648      1.524204      4.915086
  C      -5.329439      0.827894      5.287099
  C      -5.427064     -0.557674      5.575135
  C      -7.207785     -4.652656      9.053239
  H     -11.895839      1.179369      5.359944
  H     -12.797069      1.726918      6.791131
  H     -12.655600      2.800550      5.366705
  H     -10.449415      0.867644      7.374821
  H      -8.383473     -0.041879      8.002206
  H      -6.182776      0.289271      8.999442
  H      -6.618707      6.983186      8.379587
  H      -8.135431      6.149048      7.934076
  H      -8.307563      5.104580      5.731839
  H      -7.182367      3.884637      3.869046
  H      -4.400671      5.915590      7.434509
  H      -9.058152      4.214046      7.980087
  H       3.780118     -3.738779      5.220741
  H       3.100951     -2.671734      6.486262
  H       2.886846     -4.445595      6.585321
  H       2.006182     -5.292744      4.362166
  H       1.206190     -6.365039      2.484276
  H      -0.674779     -6.754087      0.891963
  H      -3.148722     -2.895093      0.637332
  H      -4.749458     -3.245276      1.311543
  H      -6.226633     -1.289085      1.545704
  H      -6.494748      1.079704      2.276497
  H      -1.935621     -0.779588      1.840432
  H      -1.038452     -3.175221      4.335865
  H      -7.889233     -7.842559     13.772939
  H      -6.956130     -6.320985     13.638689
  H      -8.717121     -6.301100     13.393985
  H      -7.547361     -5.163229     11.480024
  H      -7.269383     -8.053703      9.148167
  H      -6.931561     -7.697244      6.690393
  H      -7.528005     -3.164181      5.180817
  H      -5.794146     -3.186434      5.437359
  H      -8.758032     -0.944127      4.984335
  H      -8.460015      1.504829      4.549198
  H      -4.539942     -1.153497      5.789240
  H      -7.281995     -3.769451      9.693151
  N      -3.347046      4.504024      2.221833
  H      -4.139119      4.384275      1.582000
  H      -2.499888      4.352042      1.668898
  H      -3.356212      5.479095      2.535002
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.389313465380
  N      -3.186005      4.592959      5.235075
  Mo     -3.512258      2.983891      3.987970
  N      -4.126932      1.495475      5.362283
  C      -3.081416      0.837812      6.131946
  C      -2.050329      1.879224      6.479068
  N      -1.602039      2.558063      5.222793
  C      -0.971302      3.872612      5.547485
  C      -2.041679      4.819902      6.079324
  C      -0.638148      1.649072      4.506317
  C      -0.840342      1.775044      3.001924
  N      -2.259557      1.865583      2.801337
  H      -1.675342      5.859103      6.006272
  H      -2.257637      4.636137      7.147519
  H      -0.534451      4.267454      4.618937
  H      -0.156644      3.723143      6.275235
  H      -0.377424      0.929181      2.470033
  H      -0.358645      2.694483      2.623281
  H      -0.869985      0.620874      4.810479
  H       0.390299      1.879712      4.823818
  H      -3.485259      0.412354      7.066086
  H      -2.626290     -0.005056      5.576618
  H      -2.506064      2.625501      7.139163
  H      -1.171675      1.450461      6.988481
  C     -12.114138      1.986635      5.881651
  C     -10.869162      2.639778      6.448136
  O     -10.554960      3.805861      6.202972
  N     -10.126580      1.809283      7.258678
  C      -8.889886      2.081725      7.874301
  C      -8.066254      0.995300      8.207829
  C      -6.823380      1.203286      8.793691
  C      -6.408489      2.501650      9.066072
  F      -5.167430      2.681094      9.582147
  C      -7.209304      3.612455      8.761355
  C      -6.759324      5.012456      9.034476
  O      -6.094299      5.310117     10.014527
  C      -7.092163      6.062120      7.953090
  C      -6.452522      5.597538      6.672119
  C      -7.218600      5.061389      5.618199
  C      -6.581235      4.369211      4.600598
  N      -5.245783      4.246613      4.562733
  C      -4.482973      4.875139      5.516879
  C      -5.058644      5.545307      6.603473
  C      -8.454557      3.380315      8.152197
  C       2.823268     -3.665951      5.897361
  C       1.537971     -3.490884      5.114067
  O       0.847547     -2.474223      5.174997
  N       1.220042     -4.577545      4.324661
  C       0.135308     -4.730078      3.443901
  C       0.236490     -5.713663      2.442341
  C      -0.789768     -5.904766      1.523083
  C      -1.914087     -5.092094      1.592909
  F      -2.908603     -5.282131      0.686073
  C      -2.065346     -4.126748      2.591973
  C      -3.254816     -3.231182      2.716769
  O      -3.671157     -2.907843      3.821767
  C      -3.860389     -2.630669      1.435914
  C      -4.061323     -1.152860      1.646887
  C      -5.340136     -0.575472      1.747466
  C      -5.461550      0.737839      2.186532
  N      -4.391233      1.487271      2.497106
  C      -3.134212      0.953849      2.325459
  C      -2.939856     -0.359547      1.879122
  C      -1.031641     -3.961935      3.529386
  C      -7.696537     -6.886859     13.288347
  C      -7.511596     -7.183719     11.813245
  O      -7.460332     -8.324566     11.359079
  N      -7.406925     -6.047289     11.032939
  C      -7.233400     -5.940168      9.644547
  C      -7.141582     -7.055649      8.786946
  C      -6.969608     -6.858312      7.420154
  C      -6.889034     -5.571711      6.902409
  F      -6.720799     -5.453282      5.557850
  C      -6.977133     -4.434978      7.721187
  C      -6.902631     -3.006003      7.272052
  O      -6.991025     -2.101901      8.100154
  C      -6.703551     -2.700312      5.792137
  C      -6.630436     -1.231096      5.497119
  C      -7.760527     -0.497573      5.108146
  C      -7.588402      0.859029      4.836204
  N      -6.422036      1.504009      4.918767
  C      -5.322660      0.813872      5.306811
  C      -5.413602     -0.570576      5.601488
  C      -7.149963     -4.657973      9.096849
  H     -11.856335      1.100432      5.281807
  H     -12.785875      1.659346      6.689178
  H     -12.637180      2.710646      5.249484
  H     -10.436747      0.843156      7.320182
  H      -8.369169     -0.026969      7.977587
  H      -6.184472      0.345374      9.001276
  H      -6.675219      7.015333      8.302362
  H      -8.179384      6.173309      7.834649
  H      -8.307216      5.103857      5.641427
  H      -7.142098      3.859754      3.818563
  H      -4.437139      5.939734      7.408381
  H      -9.099369      4.215889      7.898812
  H       3.678974     -3.809448      5.220382
  H       2.991809     -2.771951      6.505400
  H       2.766489     -4.546077      6.555090
  H       1.907718     -5.326234      4.299546
  H       1.135399     -6.331185      2.378553
  H      -0.722448     -6.670869      0.750446
  H      -3.196396     -2.818140      0.580909
  H      -4.811695     -3.145738      1.230306
  H      -6.236967     -1.160112      1.544765
  H      -6.439776      1.189534      2.346100
  H      -1.932375     -0.777389      1.835369
  H      -1.138061     -3.205756      4.303444
  H      -7.775190     -7.833864     13.830768
  H      -6.844969     -6.312390     13.682993
  H      -8.607866     -6.294044     13.458057
  H      -7.461688     -5.160675     11.527798
  H      -7.206129     -8.057837      9.202466
  H      -6.896876     -7.708265      6.740865
  H      -7.515508     -3.184441      5.226190
  H      -5.779740     -3.205092      5.464346
  H      -8.737967     -0.968422      4.993484
  H      -8.446334      1.471969      4.534894
  H      -4.525595     -1.159293      5.830079
  H      -7.218032     -3.773238      9.734528
  N      -3.278645      4.469064      2.253861
  H      -4.058327      4.346217      1.601065
  H      -2.421556      4.311510      1.718570
  H      -3.291227      5.446083      2.560196
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.390481463019
  N      -3.180697      4.595958      5.241972
  Mo     -3.501910      2.967894      4.013014
  N      -4.130957      1.486736      5.382095
  C      -3.092301      0.836239      6.167116
  C      -2.064067      1.880539      6.514617
  N      -1.604562      2.550484      5.256859
  C      -0.971500      3.865825      5.579857
  C      -2.044103      4.820098      6.098158
  C      -0.632454      1.638073      4.553368
  C      -0.819353      1.762195      3.044189
  N      -2.235571      1.863648      2.824813
  H      -1.674612      5.858318      6.028814
  H      -2.274071      4.636816      7.163542
  H      -0.531720      4.254610      4.650233
  H      -0.160179      3.717120      6.310995
  H      -0.359926      0.907073      2.523778
  H      -0.324868      2.674075      2.665474
  H      -0.867929      0.610271      4.855739
  H       0.392348      1.866972      4.883047
  H      -3.506004      0.419188      7.100978
  H      -2.631462     -0.011870      5.624477
  H      -2.527473      2.633605      7.161230
  H      -1.190421      1.456931      7.036217
  C     -12.069886      1.937775      5.838326
  C     -10.835462      2.605442      6.409898
  O     -10.527288      3.770976      6.155703
  N     -10.096888      1.790072      7.238626
  C      -8.868921      2.077884      7.863980
  C      -8.039786      1.001747      8.213459
  C      -6.803376      1.224904      8.807400
  C      -6.401258      2.528930      9.071149
  F      -5.164653      2.723271      9.592341
  C      -7.210154      3.630436      8.751551
  C      -6.774488      5.036655      9.015857
  O      -6.117689      5.347578      9.997126
  C      -7.111799      6.074072      7.923827
  C      -6.463648      5.601085      6.649562
  C      -7.223573      5.051871      5.598301
  C      -6.576853      4.353663      4.590368
  N      -5.241202      4.237702      4.558891
  C      -4.484464      4.877041      5.508693
  C      -5.069800      5.553377      6.586646
  C      -8.447951      3.382224      8.135792
  C       2.723269     -3.690654      5.934258
  C       1.456391     -3.507745      5.123971
  O       0.765245     -2.491282      5.178142
  N       1.154661     -4.586864      4.318393
  C       0.089825     -4.726546      3.411785
  C       0.214301     -5.690523      2.394183
  C      -0.793113     -5.866592      1.451394
  C      -1.920376     -5.057560      1.513723
  F      -2.896891     -5.232784      0.584540
  C      -2.093397     -4.111100      2.526996
  C      -3.288788     -3.221928      2.645093
  O      -3.736125     -2.930411      3.747174
  C      -3.865927     -2.592660      1.365567
  C      -4.052302     -1.118634      1.608454
  C      -5.327850     -0.535421      1.716139
  C      -5.441016      0.769703      2.179323
  N      -4.366298      1.504001      2.508065
  C      -3.112809      0.965026      2.332536
  C      -2.924553     -0.340873      1.863204
  C      -1.080443     -3.963350      3.488463
  C      -7.645508     -6.868148     13.323803
  C      -7.475192     -7.171094     11.848562
  O      -7.434776     -8.313591     11.398051
  N      -7.370278     -6.038507     11.063161
  C      -7.208884     -5.937724      9.672956
  C      -7.131731     -7.056546      8.818367
  C      -6.971722     -6.864539      7.449641
  C      -6.888715     -5.580362      6.926517
  F      -6.732559     -5.467261      5.580277
  C      -6.961930     -4.440670      7.742225
  C      -6.883251     -3.013497      7.288238
  O      -6.957938     -2.107298      8.115205
  C      -6.703512     -2.713060      5.805134
  C      -6.630006     -1.245364      5.504337
  C      -7.757885     -0.513236      5.108375
  C      -7.585186      0.840929      4.825573
  N      -6.420222      1.487672      4.909300
  C      -5.325359      0.799025      5.311719
  C      -5.413404     -0.583509      5.610096
  C      -7.122884     -4.658168      9.120158
  H     -11.799995      1.046471      5.251780
  H     -12.747574      1.616107      6.642971
  H     -12.590945      2.650642      5.192151
  H     -10.400072      0.822170      7.306501
  H      -8.330945     -0.024921      7.988702
  H      -6.156371      0.376092      9.028675
  H      -6.704454      7.034503      8.264625
  H      -8.199193      6.176037      7.801020
  H      -8.312361      5.087208      5.616977
  H      -7.131966      3.833385      3.811510
  H      -4.453169      5.956961      7.390733
  H      -9.097386      4.210069      7.869481
  H       3.593412     -3.829747      5.275196
  H       2.879239     -2.801920      6.553117
  H       2.650009     -4.575886      6.583166
  H       1.842488     -5.335603      4.299575
  H       1.115751     -6.304674      2.336744
  H      -0.709146     -6.618127      0.666293
  H      -3.192201     -2.772029      0.516983
  H      -4.822459     -3.088230      1.137977
  H      -6.226813     -1.110985      1.498767
  H      -6.414769      1.228580      2.344633
  H      -1.920739     -0.766215      1.813963
  H      -1.205913     -3.224681      4.276093
  H      -7.726111     -7.812490     13.870382
  H      -6.786421     -6.298508     13.708701
  H      -8.551321     -6.268648     13.498674
  H      -7.415551     -5.149768     11.555189
  H      -7.198172     -8.057044      9.237260
  H      -6.910365     -7.716987      6.772488
  H      -7.524828     -3.196014      5.252140
  H      -5.785540     -3.221750      5.467527
  H      -8.734149     -0.985692      4.995234
  H      -8.440709      1.449907      4.509976
  H      -4.524839     -1.168262      5.846649
  H      -7.179468     -3.770957      9.755256
  N      -3.267666      4.450388      2.278593
  H      -4.046359      4.324810      1.625172
  H      -2.408520      4.292878      1.746781
  H      -3.281597      5.426913      2.586124
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.391550365706
  N      -3.175524      4.593331      5.251723
  Mo     -3.493887      2.951827      4.035497
  N      -4.146596      1.475416      5.392902
  C      -3.119734      0.823917      6.192505
  C      -2.091989      1.866892      6.547114
  N      -1.616381      2.530285      5.292538
  C      -0.978447      3.843432      5.618045
  C      -2.048969      4.807151      6.122940
  C      -0.642156      1.611674      4.601541
  C      -0.807432      1.730487      3.090457
  N      -2.217992      1.852721      2.846511
  H      -1.670623      5.842458      6.060848
  H      -2.295880      4.623229      7.184491
  H      -0.531178      4.226497      4.689685
  H      -0.173349      3.692190      6.355119
  H      -0.355917      0.860937      2.586934
  H      -0.291804      2.629502      2.710596
  H      -0.887573      0.586082      4.902304
  H       0.379515      1.833184      4.945224
  H      -3.546844      0.411732      7.122618
  H      -2.654395     -0.028577      5.660649
  H      -2.562539      2.625899      7.181242
  H      -1.226304      1.444114      7.082117
  C     -12.037270      1.892933      5.827476
  C     -10.813572      2.578533      6.400300
  O     -10.519950      3.746553      6.143225
  N     -10.065710      1.775189      7.231660
  C      -8.841836      2.079458      7.855769
  C      -8.000287      1.014852      8.207971
  C      -6.767240      1.254103      8.801969
  C      -6.381283      2.563237      9.062015
  F      -5.147119      2.774138      9.582759
  C      -7.203386      3.653661      8.738561
  C      -6.780883      5.064956      8.997272
  O      -6.130449      5.385725      9.979325
  C      -7.122145      6.092482      7.898012
  C      -6.465801      5.613313      6.629466
  C      -7.220909      5.055260      5.579055
  C      -6.567822      4.351793      4.578039
  N      -5.232322      4.238535      4.553963
  C      -4.480670      4.881854      5.503420
  C      -5.072246      5.566369      6.572533
  C      -8.437313      3.389496      8.124060
  C       2.625299     -3.693854      5.985974
  C       1.379834     -3.510134      5.144055
  O       0.681816     -2.498215      5.189518
  N       1.105662     -4.582668      4.320384
  C       0.066593     -4.715327      3.383398
  C       0.227144     -5.655247      2.349104
  C      -0.755303     -5.821897      1.378745
  C      -1.892471     -5.026314      1.430643
  F      -2.844997     -5.192230      0.475144
  C      -2.100114     -4.103659      2.459143
  C      -3.310114     -3.232841      2.566923
  O      -3.792643     -2.976488      3.661920
  C      -3.854556     -2.573396      1.288953
  C      -4.033385     -1.103467      1.562844
  C      -5.309326     -0.523018      1.682016
  C      -5.422341      0.769821      2.175579
  N      -4.347881      1.494379      2.522771
  C      -3.093508      0.963603      2.333485
  C      -2.904497     -0.332974      1.836286
  C      -1.113600     -3.967403      3.448120
  C      -7.567552     -6.848138     13.354453
  C      -7.428224     -7.155369     11.877168
  O      -7.407738     -8.298716     11.428881
  N      -7.326928     -6.025715     11.087535
  C      -7.191628     -5.929239      9.694498
  C      -7.142690     -7.049999      8.841042
  C      -7.007956     -6.862099      7.469462
  C      -6.922409     -5.580213      6.941847
  F      -6.791830     -5.471348      5.592786
  C      -6.967685     -4.438416      7.756373
  C      -6.883485     -3.013417      7.297928
  O      -6.927179     -2.105823      8.124676
  C      -6.734470     -2.718509      5.810476
  C      -6.652986     -1.252224      5.504064
  C      -7.777589     -0.513851      5.111488
  C      -7.598042      0.836259      4.816367
  N      -6.430148      1.478143      4.896252
  C      -5.340740      0.785262      5.305608
  C      -5.431834     -0.596672      5.602300
  C      -7.103387     -4.651697      9.137682
  H     -11.754130      1.003769      5.244370
  H     -12.712508      1.565043      6.631350
  H     -12.565908      2.596787      5.177811
  H     -10.355878      0.803354      7.300634
  H      -8.279145     -0.015425      7.985054
  H      -6.107658      0.416249      9.027656
  H      -6.724820      7.058955      8.233189
  H      -8.209391      6.184001      7.768937
  H      -8.309593      5.087203      5.593352
  H      -7.118422      3.825612      3.800251
  H      -4.459547      5.975238      7.376878
  H      -9.096116      4.208648      7.853834
  H       3.513118     -3.822472      5.349083
  H       2.759993     -2.810236      6.616770
  H       2.538817     -4.585322      6.624198
  H       1.799024     -5.326346      4.309605
  H       1.136428     -6.258110      2.300495
  H      -0.644600     -6.555615      0.580469
  H      -3.167281     -2.742521      0.449885
  H      -4.813530     -3.051278      1.036605
  H      -6.206891     -1.094759      1.450608
  H      -6.393956      1.229420      2.349797
  H      -1.902098     -0.759107      1.776464
  H      -1.267867     -3.250818      4.250308
  H      -7.648307     -7.790379     13.904330
  H      -6.695115     -6.287667     13.721818
  H      -8.463193     -6.238546     13.544868
  H      -7.354278     -5.135608     11.578398
  H      -7.210916     -8.049009      9.262804
  H      -6.968584     -7.716235      6.793045
  H      -7.573519     -3.194132      5.278650
  H      -5.830049     -3.237840      5.453606
  H      -8.757457     -0.981788      5.010240
  H      -8.450111      1.446198      4.493730
  H      -4.544646     -1.183211      5.838529
  H      -7.138112     -3.762923      9.771726
  N      -3.256586      4.437433      2.304591
  H      -4.033779      4.317598      1.648734
  H      -2.395634      4.279050      1.776234
  H      -3.267915      5.411420      2.619709
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.392473789093
  N      -3.174308      4.597346      5.250900
  Mo     -3.490526      2.941683      4.051060
  N      -4.152138      1.469227      5.399031
  C      -3.132162      0.821370      6.211088
  C      -2.105903      1.865958      6.564946
  N      -1.624062      2.522949      5.309507
  C      -0.984523      3.836813      5.632555
  C      -2.053253      4.805351      6.130669
  C      -0.649939      1.600412      4.625014
  C      -0.803337      1.714305      3.113505
  N      -2.210450      1.852330      2.854211
  H      -1.669994      5.838959      6.073301
  H      -2.309241      4.620487      7.190068
  H      -0.536746      4.215496      4.702557
  H      -0.180658      3.686323      6.370927
  H      -0.359338      0.834615      2.620774
  H      -0.272110      2.603546      2.732147
  H      -0.899685      0.576664      4.928211
  H       0.370044      1.819253      4.975386
  H      -3.566545      0.417035      7.141428
  H      -2.664224     -0.036493      5.690421
  H      -2.580788      2.630274      7.189509
  H      -1.243756      1.446699      7.108304
  C     -11.974213      1.812661      5.827438
  C     -10.763842      2.520499      6.401708
  O     -10.488930      3.692189      6.141368
  N     -10.005859      1.732892      7.238816
  C      -8.788410      2.058882      7.864042
  C      -7.931633      1.008959      8.222446
  C      -6.703534      1.269315      8.817157
  C      -6.337996      2.585682      9.071570
  F      -5.107662      2.817691      9.592494
  C      -7.176545      3.661870      8.742434
  C      -6.772988      5.080728      8.993775
  O      -6.129184      5.415764      9.975358
  C      -7.126536      6.096587      7.887965
  C      -6.467218      5.615562      6.621291
  C      -7.221332      5.046838      5.575452
  C      -6.565917      4.341608      4.576886
  N      -5.229665      4.236759      4.552061
  C      -4.479994      4.886683      5.497271
  C      -5.073847      5.576113      6.562054
  C      -8.405149      3.376491      8.127638
  C       2.515558     -3.693624      6.054955
  C       1.295364     -3.504813      5.178013
  O       0.599532     -2.490689      5.205585
  N       1.041003     -4.575496      4.345495
  C       0.028017     -4.701362      3.378853
  C       0.221356     -5.624879      2.335845
  C      -0.735213     -5.783851      1.338558
  C      -1.878507     -4.996167      1.373006
  F      -2.806033     -5.154683      0.391938
  C      -2.118420     -4.089899      2.409141
  C      -3.338455     -3.230079      2.497153
  O      -3.857941     -2.999778      3.580789
  C      -3.847416     -2.549807      1.215170
  C      -4.019441     -1.082470      1.508949
  C      -5.295664     -0.501541      1.623532
  C      -5.411285      0.784146      2.133144
  N      -4.339115      1.498940      2.505986
  C      -3.083975      0.968868      2.325337
  C      -2.891106     -0.319674      1.806915
  C      -1.158697     -3.962545      3.424735
  C      -7.538119     -6.823947     13.374000
  C      -7.415420     -7.136070     11.896266
  O      -7.409302     -8.280714     11.451255
  N      -7.311427     -6.009502     11.102577
  C      -7.188778     -5.918019      9.708092
  C      -7.158157     -7.041369      8.857508
  C      -7.035482     -6.858462      7.484249
  C      -6.943901     -5.579058      6.951935
  F      -6.826336     -5.475234      5.601382
  C      -6.970565     -4.434495      7.763593
  C      -6.877766     -3.011631      7.300233
  O      -6.904260     -2.101097      8.124486
  C      -6.747470     -2.722184      5.809814
  C      -6.660532     -1.257360      5.499010
  C      -7.780798     -0.516447      5.099030
  C      -7.597089      0.830558      4.795156
  N      -6.428133      1.470144      4.879149
  C      -5.345055      0.776082      5.302395
  C      -5.437698     -0.604614      5.600430
  C      -7.094535     -4.642715      9.146888
  H     -11.674607      0.925919      5.248954
  H     -12.646898      1.476953      6.630191
  H     -12.511857      2.505215      5.173073
  H     -10.279719      0.756394      7.309160
  H      -8.195344     -0.026157      8.003388
  H      -6.029575      0.444947      9.050389
  H      -6.741616      7.070365      8.216134
  H      -8.214796      6.173090      7.757690
  H      -8.310123      5.071426      5.591660
  H      -7.113922      3.807779      3.802757
  H      -4.461696      5.992281      7.363126
  H      -9.076165      4.183882      7.851908
  H       3.420827     -3.824968      5.443748
  H       2.635150     -2.811193      6.690364
  H       2.407261     -4.585616      6.689024
  H       1.734121     -5.319408      4.349681
  H       1.135712     -6.220932      2.301463
  H      -0.599766     -6.505403      0.533081
  H      -3.143949     -2.714701      0.389239
  H      -4.806813     -3.012426      0.937898
  H      -6.190668     -1.069273      1.373366
  H      -6.382769      1.246170      2.302554
  H      -1.889796     -0.747923      1.747958
  H      -1.339044     -3.260645      4.234108
  H      -7.623339     -7.764070     13.926767
  H      -6.656694     -6.271640     13.732141
  H      -8.425682     -6.204854     13.571369
  H      -7.326642     -5.117910     11.591270
  H      -7.230945     -8.038643      9.282589
  H      -7.010440     -7.714764      6.809897
  H      -7.597145     -3.193599      5.291371
  H      -5.852099     -3.249277      5.441655
  H      -8.761776     -0.982405      4.999495
  H      -8.445418      1.438255      4.459071
  H      -4.551605     -1.190546      5.842115
  H      -7.114807     -3.751909      9.778610
  N      -3.273700      4.432010      2.320994
  H      -4.054864      4.313968      1.669827
  H      -2.415382      4.277960      1.787230
  H      -3.285313      5.403153      2.644344
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.393262816627
  N      -3.169990      4.588502      5.252533
  Mo     -3.484274      2.920689      4.067647
  N      -4.166486      1.453879      5.407931
  C      -3.158891      0.807424      6.237149
  C      -2.132161      1.850460      6.594998
  N      -1.636217      2.498171      5.339800
  C      -0.991967      3.810844      5.660355
  C      -2.057444      4.788265      6.146052
  C      -0.663598      1.566513      4.665971
  C      -0.795601      1.673425      3.152372
  N      -2.197150      1.834775      2.873268
  H      -1.663563      5.818071      6.092869
  H      -2.326884      4.606734      7.202719
  H      -0.536653      4.182224      4.730919
  H      -0.193807      3.660510      6.405104
  H      -0.361901      0.781049      2.673498
  H      -0.241896      2.549047      2.770677
  H      -0.924500      0.546177      4.971020
  H       0.354675      1.777519      5.026766
  H      -3.605457      0.411640      7.165551
  H      -2.687967     -0.056184      5.729194
  H      -2.611572      2.620032      7.209846
  H      -1.277463      1.431527      7.150473
  C     -11.925929      1.772258      5.817563
  C     -10.727218      2.497409      6.396063
  O     -10.467060      3.672669      6.135868
  N      -9.961353      1.719813      7.236051
  C      -8.748098      2.061154      7.861480
  C      -7.880208      1.021768      8.225647
  C      -6.656119      1.298583      8.821740
  C      -6.305395      2.620159      9.071245
  F      -5.078552      2.867213      9.593840
  C      -7.154462      3.685629      8.735397
  C      -6.764068      5.110337      8.977229
  O      -6.128199      5.459707      9.959123
  C      -7.125850      6.113023      7.863012
  C      -6.464008      5.624658      6.600773
  C      -7.216075      5.045709      5.558370
  C      -6.559032      4.333833      4.566032
  N      -5.222097      4.231114      4.543596
  C      -4.474006      4.886441      5.487398
  C      -5.070732      5.586344      6.544398
  C      -8.379215      3.384365      8.119480
  C       2.424872     -3.663320      6.098399
  C       1.223569     -3.479045      5.193900
  O       0.517787     -2.471481      5.212172
  N       0.998144     -4.546672      4.348914
  C       0.008132     -4.672728      3.358135
  C       0.238876     -5.572066      2.301867
  C      -0.695137     -5.728550      1.282667
  C      -1.852411     -4.961118      1.308646
  F      -2.757332     -5.117085      0.306367
  C      -2.129104     -4.078683      2.356655
  C      -3.365899     -3.241723      2.433101
  O      -3.918891     -3.046299      3.506849
  C      -3.848137     -2.535573      1.153573
  C      -4.012846     -1.071495      1.471920
  C      -5.288477     -0.489940      1.596605
  C      -5.401836      0.785346      2.131528
  N      -4.327480      1.489050      2.520288
  C      -3.072142      0.962308      2.328208
  C      -2.882815     -0.317245      1.783891
  C      -1.192605     -3.955874      3.394417
  C      -7.486589     -6.813687     13.397636
  C      -7.388681     -7.129665     11.918335
  O      -7.399938     -8.275143     11.475311
  N      -7.285886     -6.004722     11.121444
  C      -7.183120     -5.915942      9.725041
  C      -7.175762     -7.040764      8.875819
  C      -7.071975     -6.861319      7.500369
  C      -6.976292     -5.583597      6.964426
  F      -6.878370     -5.483579      5.612074
  C      -6.979638     -4.437228      7.774711
  C      -6.879268     -3.015987      7.307695
  O      -6.882896     -2.103721      8.130572
  C      -6.773378     -2.730603      5.813634
  C      -6.679319     -1.267275      5.496014
  C      -7.796448     -0.523609      5.090274
  C      -7.606720      0.820209      4.776335
  N      -6.435752      1.456324      4.863504
  C      -5.357095      0.762008      5.297985
  C      -5.454687     -0.618237      5.597608
  C      -7.085034     -4.642195      9.160248
  H     -11.611486      0.889257      5.240879
  H     -12.597108      1.427572      6.617973
  H     -12.470717      2.456863      5.160556
  H     -10.222005      0.739572      7.304967
  H      -8.132776     -0.017130      8.009895
  H      -5.972106      0.484291      9.061914
  H      -6.749835      7.093504      8.181681
  H      -8.214955      6.177065      7.730801
  H      -8.305149      5.067900      5.573444
  H      -7.105303      3.793847      3.794883
  H      -4.460416      6.008561      7.343980
  H      -9.058186      4.183152      7.837462
  H       3.345585     -3.783316      5.507987
  H       2.522082     -2.784157      6.742268
  H       2.308884     -4.560668      6.723745
  H       1.699712     -5.282604      4.360544
  H       1.164493     -6.151142      2.274559
  H      -0.531136     -6.432345      0.466631
  H      -3.132930     -2.691523      0.336218
  H      -4.807743     -2.983914      0.854769
  H      -6.183966     -1.051457      1.333766
  H      -6.372199      1.248098      2.307044
  H      -1.882605     -0.747066      1.714529
  H      -1.402082     -3.274212      4.214356
  H      -7.573940     -7.752113     13.953199
  H      -6.593988     -6.270452     13.742233
  H      -8.364445     -6.184539     13.607137
  H      -7.285905     -5.112381     11.609051
  H      -7.251506     -8.036844      9.303632
  H      -7.065161     -7.719020      6.827106
  H      -7.636245     -3.195847      5.311607
  H      -5.889539     -3.266407      5.430206
  H      -8.780240     -0.985874      4.995135
  H      -8.451585      1.427887      4.431407
  H      -4.570527     -1.205172      5.845856
  H      -7.087131     -3.750151      9.790853
  N      -3.273230      4.413783      2.339723
  H      -4.055475      4.301690      1.688782
  H      -2.415159      4.260848      1.804919
  H      -3.282203      5.382232      2.671098
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.393961050137
  N      -3.160711      4.579055      5.247560
  Mo     -3.479797      2.903093      4.076053
  N      -4.180354      1.440978      5.408264
  C      -3.184501      0.795056      6.253325
  C      -2.152705      1.832858      6.611864
  N      -1.644566      2.472431      5.357293
  C      -0.993311      3.782079      5.677175
  C      -2.054481      4.768647      6.152602
  C      -0.675326      1.532381      4.690595
  C      -0.792587      1.638295      3.175302
  N      -2.189799      1.819593      2.880765
  H      -1.649967      5.794536      6.103396
  H      -2.335932      4.590035      7.206498
  H      -0.531351      4.147178      4.748597
  H      -0.200145      3.629170      6.426832
  H      -0.367896      0.738732      2.702024
  H      -0.221516      2.504493      2.797791
  H      -0.944994      0.514979      4.996897
  H       0.342104      1.737097      5.057871
  H      -3.641922      0.413220      7.182325
  H      -2.716380     -0.077658      5.758618
  H      -2.630664      2.608225      7.220552
  H      -1.305162      1.410331      7.175571
  C     -11.870083      1.716451      5.813618
  C     -10.686471      2.463329      6.395596
  O     -10.443889      3.641636      6.131769
  N      -9.911811      1.700307      7.241021
  C      -8.703813      2.060207      7.866157
  C      -7.823235      1.032835      8.235241
  C      -6.603906      1.327847      8.831615
  C      -6.269641      2.654825      9.074978
  F      -5.045468      2.918427      9.596184
  C      -7.131071      3.708227      8.733873
  C      -6.754600      5.138085      8.967326
  O      -6.121011      5.497911      9.946884
  C      -7.115668      6.130645      7.844132
  C      -6.453837      5.634331      6.584714
  C      -7.206254      5.052466      5.544106
  C      -6.550851      4.334631      4.555347
  N      -5.213807      4.228654      4.534307
  C      -4.464450      4.884773      5.476916
  C      -5.060813      5.592294      6.529786
  C      -8.352221      3.389332      8.119216
  C       2.321753     -3.622961      6.160564
  C       1.142961     -3.446562      5.225228
  O       0.428937     -2.444405      5.226263
  N       0.947599     -4.514647      4.373447
  C      -0.016994     -4.643580      3.357864
  C       0.252468     -5.521121      2.292635
  C      -0.657064     -5.677417      1.251209
  C      -1.827369     -4.929792      1.264185
  F      -2.707993     -5.084521      0.240456
  C      -2.141468     -4.068641      2.319459
  C      -3.391686     -3.250782      2.378814
  O      -3.974940     -3.082127      3.440414
  C      -3.847039     -2.526340      1.099061
  C      -4.006576     -1.065233      1.434357
  C      -5.281025     -0.479828      1.556525
  C      -5.393469      0.789090      2.106473
  N      -4.319171      1.482939      2.512899
  C      -3.064989      0.954359      2.323319
  C      -2.876306     -0.319598      1.764904
  C      -1.230676     -3.948599      3.379947
  C      -7.425506     -6.820764     13.408414
  C      -7.354846     -7.134620     11.927031
  O      -7.380848     -8.279179     11.482100
  N      -7.257868     -6.008700     11.130703
  C      -7.177717     -5.917956      9.732940
  C      -7.191640     -7.041376      8.881841
  C      -7.109668     -6.860291      7.505000
  C      -7.014839     -5.582209      6.969704
  F      -6.938644     -5.480453      5.616151
  C      -6.997317     -4.437247      7.781906
  C      -6.895346     -3.015870      7.315787
  O      -6.871085     -2.105560      8.140291
  C      -6.810883     -2.729327      5.820450
  C      -6.708245     -1.267404      5.499117
  C      -7.819803     -0.520878      5.083794
  C      -7.621175      0.819374      4.758661
  N      -6.446770      1.449975      4.845785
  C      -5.374205      0.754782      5.293809
  C      -5.481255     -0.622990      5.603222
  C      -7.080709     -4.643904      9.168642
  H     -11.537528      0.836773      5.241935
  H     -12.539614      1.363222      6.611665
  H     -12.422677      2.389589      5.151313
  H     -10.156166      0.715830      7.308837
  H      -8.063358     -0.009810      8.023313
  H      -5.908743      0.525838      9.080203
  H      -6.741082      7.113742      8.156117
  H      -8.204757      6.191686      7.709767
  H      -8.295312      5.077375      5.557968
  H      -7.097153      3.793437      3.785177
  H      -4.449947      6.016389      7.327889
  H      -9.041795      4.177800      7.834059
  H       3.258564     -3.735931      5.594600
  H       2.395652     -2.743852      6.807591
  H       2.195642     -4.521972      6.781516
  H       1.656453     -5.243253      4.398064
  H       1.188697     -6.083146      2.276092
  H      -0.463480     -6.365162      0.428029
  H      -3.117723     -2.675990      0.293215
  H      -4.804419     -2.963662      0.778183
  H      -6.176195     -1.034488      1.278648
  H      -6.362986      1.254338      2.277842
  H      -1.877105     -0.751932      1.696572
  H      -1.470616     -3.285384      4.206504
  H      -7.511153     -7.759734     13.963364
  H      -6.522886     -6.285567     13.739245
  H      -8.294446     -6.184883     13.634108
  H      -7.244178     -5.117405     11.619996
  H      -7.266383     -8.037706      9.309210
  H      -7.119417     -7.716806      6.830309
  H      -7.685716     -3.186586      5.332081
  H      -5.938252     -3.273054      5.422302
  H      -8.806277     -0.978297      4.989343
  H      -8.460926      1.427244      4.402097
  H      -4.601094     -1.211041      5.861207
  H      -7.066536     -3.752945      9.800647
  N      -3.278171      4.399661      2.352598
  H      -4.063710      4.294324      1.704867
  H      -2.423003      4.248801      1.812332
  H      -3.283181      5.365246      2.692226
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.394599622607
  N      -3.156751      4.568517      5.239372
  Mo     -3.474527      2.884274      4.082365
  N      -4.186172      1.426489      5.413749
  C      -3.199226      0.786360      6.274332
  C      -2.166372      1.823411      6.631913
  N      -1.650047      2.452908      5.376274
  C      -0.996271      3.762513      5.689929
  C      -2.056426      4.755667      6.153432
  C      -0.683785      1.503905      4.718290
  C      -0.786468      1.605202      3.201120
  N      -2.179230      1.803913      2.892027
  H      -1.644942      5.778821      6.103472
  H      -2.347604      4.583503      7.205552
  H      -0.528418      4.119947      4.761384
  H      -0.207297      3.613115      6.444873
  H      -0.368983      0.698767      2.734899
  H      -0.199899      2.461810      2.825712
  H      -0.961679      0.489827      5.027577
  H       0.332937      1.703609      5.090757
  H      -3.665394      0.416281      7.203538
  H      -2.730325     -0.092686      5.792015
  H      -2.644282      2.603507      7.234687
  H      -1.323706      1.401241      7.203301
  C     -11.802678      1.658489      5.814320
  C     -10.634927      2.426759      6.400542
  O     -10.411596      3.608771      6.136200
  N      -9.851448      1.677938      7.250586
  C      -8.648368      2.055658      7.874399
  C      -7.756541      1.039954      8.249957
  C      -6.542432      1.352436      8.847521
  C      -6.223450      2.684821      9.084322
  F      -5.002859      2.964594      9.606217
  C      -7.095599      3.726336      8.735122
  C      -6.735562      5.162176      8.956816
  O      -6.111397      5.539253      9.936018
  C      -7.110012      6.139954      7.825381
  C      -6.449534      5.636820      6.568100
  C      -7.202252      5.045026      5.533994
  C      -6.547928      4.321542      4.549026
  N      -5.210419      4.217965      4.525069
  C      -4.460400      4.880359      5.464002
  C      -5.056330      5.596778      6.511269
  C      -8.312206      3.390075      8.119983
  C       2.232513     -3.564348      6.191743
  C       1.070102     -3.396498      5.234613
  O       0.350817     -2.398075      5.219963
  N       0.896766     -4.467307      4.381706
  C      -0.048354     -4.601846      3.348092
  C       0.254852     -5.460496      2.276670
  C      -0.634261     -5.620132      1.218169
  C      -1.817504     -4.893447      1.220741
  F      -2.678177     -5.050760      0.180689
  C      -2.165108     -4.051479      2.281128
  C      -3.429274     -3.254535      2.325635
  O      -4.042825     -3.115643      3.374637
  C      -3.859977     -2.509845      1.048345
  C      -4.009498     -1.052897      1.403380
  C      -5.280198     -0.459535      1.527354
  C      -5.386523      0.802501      2.093224
  N      -4.308962      1.481705      2.515895
  C      -3.057363      0.947300      2.324358
  C      -2.875430     -0.320334      1.750019
  C      -1.275159     -3.929783      3.359132
  C      -7.433254     -6.813179     13.425463
  C      -7.368613     -7.131425     11.944697
  O      -7.405233     -8.276887     11.502752
  N      -7.264345     -6.008252     11.145324
  C      -7.186471     -5.921565      9.747127
  C      -7.211231     -7.047038      8.898892
  C      -7.131135     -6.870234      7.521274
  C      -7.027566     -5.594221      6.982606
  F      -6.954611     -5.496483      5.628626
  C      -6.998446     -4.447403      7.791910
  C      -6.885546     -3.028200      7.322105
  O      -6.857795     -2.115384      8.144122
  C      -6.813778     -2.745270      5.825288
  C      -6.710715     -1.284795      5.497662
  C      -7.819183     -0.543822      5.063936
  C      -7.618955      0.794597      4.731572
  N      -6.446939      1.427839      4.827695
  C      -5.377507      0.739201      5.292807
  C      -5.486974     -0.636929      5.611829
  C      -7.080503     -4.649802      9.179324
  H     -11.451221      0.784062      5.245750
  H     -12.469665      1.294105      6.609511
  H     -12.363971      2.320816      5.148423
  H     -10.079002      0.689251      7.316285
  H      -7.984943     -0.006281      8.042124
  H      -5.838522      0.560394      9.104473
  H      -6.743446      7.129579      8.126056
  H      -8.200359      6.188066      7.694858
  H      -8.291406      5.066905      5.550731
  H      -7.094137      3.773812      3.783474
  H      -4.445039      6.027039      7.305744
  H      -9.010270      4.168865      7.828549
  H       3.180290     -3.674376      5.643716
  H       2.290110     -2.683159      6.837666
  H       2.099421     -4.462421      6.812629
  H       1.611715     -5.189448      4.417547
  H       1.201672     -6.004637      2.268944
  H      -0.414333     -6.293961      0.390095
  H      -3.118972     -2.653320      0.252144
  H      -4.815794     -2.934108      0.706402
  H      -6.178122     -1.002796      1.236044
  H      -6.354286      1.271604      2.263333
  H      -1.878397     -0.757221      1.678751
  H      -1.542283     -3.282990      4.190254
  H      -7.527197     -7.750068     13.982665
  H      -6.524650     -6.286329     13.753418
  H      -8.295137     -6.167915     13.651722
  H      -7.242509     -5.115932     11.632451
  H      -7.292939     -8.041588      9.329172
  H      -7.149474     -7.728385      6.848832
  H      -7.693049     -3.202322      5.344774
  H      -5.945785     -3.291960      5.420829
  H      -8.803971     -1.002629      4.960848
  H      -8.455550      1.397815      4.359948
  H      -4.609029     -1.220941      5.886877
  H      -7.057782     -3.757412      9.809111
  N      -3.284359      4.380307      2.359065
  H      -4.072251      4.278541      1.713655
  H      -2.431139      4.233370      1.814324
  H      -3.288312      5.344104      2.703841
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.395220113397
  N      -3.149181      4.552570      5.233431
  Mo     -3.474246      2.863075      4.087283
  N      -4.200881      1.407629      5.415667
  C      -3.223987      0.770463      6.290065
  C      -2.186585      1.803477      6.646873
  N      -1.661190      2.424091      5.390702
  C      -0.998519      3.730341      5.700958
  C      -2.053551      4.733396      6.155031
  C      -0.699070      1.464987      4.740581
  C      -0.789967      1.564807      3.222067
  N      -2.178187      1.781108      2.899287
  H      -1.632955      5.752897      6.105444
  H      -2.354140      4.566344      7.205210
  H      -0.524334      4.080183      4.772780
  H      -0.213751      3.579346      6.459962
  H      -0.380572      0.652390      2.760459
  H      -0.189373      2.412938      2.850112
  H      -0.985710      0.453957      5.050963
  H       0.317398      1.657932      5.117403
  H      -3.699506      0.412845      7.219407
  H      -2.757036     -0.115561      5.818535
  H      -2.660931      2.588389      7.246370
  H      -1.349050      1.377688      7.223136
  C     -11.730284      1.618768      5.808159
  C     -10.578689      2.404863      6.402674
  O     -10.371691      3.590497      6.140862
  N      -9.790355      1.667265      7.258105
  C      -8.592458      2.058941      7.883007
  C      -7.690548      1.052896      8.261613
  C      -6.480698      1.380557      8.860109
  C      -6.175239      2.716562      9.093302
  F      -4.957091      3.009881      9.613990
  C      -7.057228      3.748062      8.740692
  C      -6.710991      5.188179      8.954623
  O      -6.089523      5.576083      9.931339
  C      -7.091211      6.155916      7.816087
  C      -6.437157      5.643641      6.559068
  C      -7.193967      5.050262      5.529221
  C      -6.544394      4.319531      4.546796
  N      -5.207422      4.209090      4.519685
  C      -4.452598      4.871983      5.455589
  C      -5.044138      5.596572      6.499895
  C      -8.270450      3.397163      8.126256
  C       2.147075     -3.473319      6.229837
  C       1.002051     -3.324494      5.248979
  O       0.274601     -2.332168      5.210193
  N       0.853315     -4.405683      4.404712
  C      -0.071301     -4.555376      3.354219
  C       0.267695     -5.398263      2.281080
  C      -0.601377     -5.568536      1.207369
  C      -1.799523     -4.866908      1.196611
  F      -2.639772     -5.032911      0.141451
  C      -2.181920     -4.041144      2.257866
  C      -3.460612     -3.267105      2.286275
  O      -4.099791     -3.153656      3.322578
  C      -3.872644     -2.509829      1.010168
  C      -4.016579     -1.055910      1.378403
  C      -5.285004     -0.456951      1.499850
  C      -5.387560      0.801225      2.075375
  N      -4.309119      1.470113      2.510778
  C      -3.058824      0.931890      2.322667
  C      -2.881070     -0.332684      1.740148
  C      -1.312714     -3.911159      3.351440
  C      -7.405169     -6.820061     13.430733
  C      -7.357168     -7.138945     11.949419
  O      -7.402756     -8.284276     11.507813
  N      -7.256457     -6.016160     11.148866
  C      -7.192058     -5.929741      9.749923
  C      -7.229341     -7.055178      8.901800
  C      -7.162325     -6.878653      7.523387
  C      -7.059595     -5.602852      6.983715
  F      -6.999400     -5.505355      5.629204
  C      -7.018321     -4.456256      7.792773
  C      -6.905203     -3.037372      7.322267
  O      -6.856183     -2.125988      8.144894
  C      -6.845244     -2.754312      5.825176
  C      -6.734813     -1.295143      5.492060
  C      -7.836368     -0.555542      5.038377
  C      -7.626926      0.779629      4.695874
  N      -6.454640      1.410634      4.800089
  C      -5.392576      0.724577      5.285935
  C      -5.511884     -0.648359      5.617166
  C      -7.086983     -4.658523      9.180971
  H     -11.359884      0.750412      5.242175
  H     -12.396788      1.243221      6.598592
  H     -12.297586      2.272067      5.138404
  H     -10.001898      0.674573      7.318111
  H      -7.906811      0.003515      8.055657
  H      -5.769054      0.597065      9.122575
  H      -6.722906      7.148016      8.106589
  H      -8.182406      6.203011      7.692072
  H      -8.283076      5.076372      5.548312
  H      -7.094389      3.770675      3.784632
  H      -4.429487      6.027862      7.291317
  H      -8.976577      4.167824      7.832625
  H       3.105950     -3.582298      5.701211
  H       2.186207     -2.584985      6.867424
  H       2.008259     -4.365705      6.857703
  H       1.575463     -5.119552      4.458118
  H       1.226655     -5.920822      2.284101
  H      -0.353800     -6.230750      0.377659
  H      -3.121523     -2.648041      0.222614
  H      -4.826382     -2.924903      0.651885
  H      -6.184305     -0.991628      1.196960
  H      -6.353972      1.274669      2.241537
  H      -1.885463     -0.773470      1.671644
  H      -1.609086     -3.279240      4.183956
  H      -7.499073     -7.756263     13.989185
  H      -6.490017     -6.298670     13.749227
  H      -8.260861     -6.169539     13.665450
  H      -7.226263     -5.123909     11.635707
  H      -7.310297     -8.049486      9.332885
  H      -7.190314     -7.736768      6.851166
  H      -7.731571     -3.205426      5.352313
  H      -5.984562     -3.307055      5.412987
  H      -8.821224     -1.012267      4.926213
  H      -8.456484      1.382033      4.307319
  H      -4.639809     -1.230949      5.913281
  H      -7.054844     -3.766280      9.810648
  N      -3.289952      4.358992      2.365335
  H      -4.081604      4.261837      1.723717
  H      -2.439714      4.213933      1.815158
  H      -3.289868      5.321012      2.715249
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.395824353373
  N      -3.141734      4.531914      5.229213
  Mo     -3.473225      2.842014      4.088156
  N      -4.217406      1.389580      5.414605
  C      -3.252023      0.751306      6.300643
  C      -2.209652      1.778260      6.660372
  N      -1.672480      2.391772      5.406651
  C      -1.001577      3.693748      5.716363
  C      -2.052064      4.706564      6.158785
  C      -0.714306      1.422943      4.764718
  C      -0.791629      1.521583      3.245830
  N      -2.173692      1.755388      2.908151
  H      -1.622969      5.722541      6.109687
  H      -2.363741      4.544748      7.206530
  H      -0.517816      4.036183      4.790456
  H      -0.223185      3.540301      6.481426
  H      -0.389792      0.603280      2.789211
  H      -0.177238      2.361396      2.878088
  H      -1.010152      0.414820      5.074799
  H       0.301202      1.608490      5.147681
  H      -3.738484      0.403494      7.228161
  H      -2.788472     -0.140861      5.837619
  H      -2.679793      2.567934      7.256981
  H      -1.378562      1.346835      7.241885
  C     -11.649763      1.554095      5.812336
  C     -10.519180      2.363573      6.415087
  O     -10.336177      3.553982      6.157322
  N      -9.718763      1.640284      7.271271
  C      -8.525766      2.050669      7.892807
  C      -7.609095      1.057537      8.270109
  C      -6.402469      1.403473      8.864841
  C      -6.114939      2.743844      9.095236
  F      -4.899041      3.055108      9.611288
  C      -7.012071      3.762478      8.743557
  C      -6.683485      5.207581      8.950777
  O      -6.067927      5.607449      9.926332
  C      -7.074279      6.165597      7.806896
  C      -6.424524      5.647380      6.550140
  C      -7.185035      5.054502      5.523709
  C      -6.539556      4.318353      4.542355
  N      -5.203752      4.200207      4.513752
  C      -4.444872      4.861101      5.448389
  C      -5.031425      5.593190      6.489389
  C      -8.222281      3.393564      8.133776
  C       2.063945     -3.359014      6.256133
  C       0.935856     -3.235758      5.253014
  O       0.200946     -2.250103      5.184607
  N       0.810947     -4.330988      4.423775
  C      -0.093158     -4.500034      3.358091
  C       0.282701     -5.328228      2.286032
  C      -0.565453     -5.512820      1.197881
  C      -1.778992     -4.838717      1.172058
  F      -2.598092     -5.015522      0.102200
  C      -2.197443     -4.029145      2.231927
  C      -3.491864     -3.280932      2.242747
  O      -4.156496     -3.194499      3.264771
  C      -3.885019     -2.509790      0.969637
  C      -4.021979     -1.058999      1.351963
  C      -5.286561     -0.451819      1.470133
  C      -5.383813      0.802229      2.056461
  N      -4.304284      1.458081      2.506878
  C      -3.056713      0.913678      2.321773
  C      -2.883973     -0.346969      1.730142
  C      -1.349590     -3.886768      3.340253
  C      -7.392919     -6.816181     13.438106
  C      -7.363261     -7.136425     11.956873
  O      -7.423758     -8.281641     11.516658
  N      -7.260377     -6.015618     11.154106
  C      -7.209101     -5.931305      9.754534
  C      -7.265180     -7.057145      8.907829
  C      -7.210409     -6.882240      7.528756
  C      -7.101578     -5.607801      6.986972
  F      -7.053877     -5.511553      5.631967
  C      -7.041466     -4.461190      7.794477
  C      -6.919891     -3.043752      7.321861
  O      -6.852347     -2.132926      8.144018
  C      -6.878623     -2.760679      5.825008
  C      -6.761990     -1.302794      5.488559
  C      -7.857795     -0.563168      5.021763
  C      -7.640570      0.769572      4.672641
  N      -6.467552      1.398144      4.781145
  C      -5.411462      0.711457      5.279467
  C      -5.538616     -0.658146      5.619965
  C      -7.098006     -4.661761      9.183456
  H     -11.255980      0.696281      5.246060
  H     -12.311422      1.160759      6.598081
  H     -12.228411      2.196220      5.141575
  H      -9.907927      0.642562      7.323398
  H      -7.811224      0.004810      8.066117
  H      -5.679307      0.630809      9.128061
  H      -6.708703      7.161131      8.088949
  H      -8.166382      6.207648      7.689336
  H      -8.273921      5.084893      5.544707
  H      -7.092775      3.769428      3.782513
  H      -4.413973      6.023726      7.278993
  H      -8.940045      4.153882      7.841224
  H       3.032838     -3.469418      5.746540
  H       2.085329     -2.459989      6.879433
  H       1.920634     -4.241686      6.896499
  H       1.540182     -5.035823      4.497737
  H       1.254118     -5.826906      2.301080
  H      -0.289213     -6.163983      0.368550
  H      -3.124003     -2.643255      0.190871
  H      -4.836744     -2.914349      0.595007
  H      -6.187999     -0.975334      1.154614
  H      -6.347880      1.281426      2.218683
  H      -1.890412     -0.792576      1.664616
  H      -1.676368     -3.269350      4.172221
  H      -7.491751     -7.750836     13.998208
  H      -6.468675     -6.305099     13.746788
  H      -8.238676     -6.155794     13.680905
  H      -7.217015     -5.123215     11.639677
  H      -7.350952     -8.050238      9.340658
  H      -7.252912     -7.740571      6.857653
  H      -7.773940     -3.205597      5.363460
  H      -6.027760     -3.319973      5.401166
  H      -8.842828     -1.017751      4.902644
  H      -8.464891      1.372205      4.273145
  H      -4.671478     -1.240045      5.930730
  H      -7.051341     -3.769477      9.812051
  N      -3.283869      4.336033      2.367173
  H      -4.076821      4.245294      1.726091
  H      -2.434948      4.190854      1.814851
  H      -3.278805      5.296714      2.720872
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.396413493840
  N      -3.133257      4.512489      5.214711
  Mo     -3.470891      2.820140      4.079992
  N      -4.222244      1.368969      5.409237
  C      -3.262767      0.736205      6.304612
  C      -2.218359      1.762779      6.660811
  N      -1.676482      2.367726      5.405397
  C      -0.998720      3.667440      5.709789
  C      -2.044845      4.687891      6.145073
  C      -0.720769      1.391380      4.770357
  C      -0.791267      1.486228      3.251193
  N      -2.169234      1.729896      2.904229
  H      -1.611996      5.702000      6.092054
  H      -2.360315      4.531533      7.192639
  H      -0.511558      4.002552      4.783000
  H      -0.222259      3.513909      6.476712
  H      -0.394535      0.562860      2.800185
  H      -0.169355      2.320368      2.883245
  H      -1.020496      0.385285      5.082121
  H       0.294266      1.573455      5.155914
  H      -3.755441      0.397176      7.232096
  H      -2.799636     -0.160536      5.850532
  H      -2.685772      2.557017      7.253676
  H      -1.389375      1.330911      7.245088
  C     -11.608762      1.511803      5.871078
  C     -10.486354      2.337563      6.466677
  O     -10.318087      3.528904      6.203813
  N      -9.674533      1.627032      7.322834
  C      -8.478959      2.050148      7.930011
  C      -7.551637      1.066113      8.305328
  C      -6.342248      1.425805      8.887565
  C      -6.062970      2.769043      9.106679
  F      -4.844830      3.094157      9.609317
  C      -6.970566      3.778285      8.756280
  C      -6.649518      5.226269      8.951846
  O      -6.032182      5.635316      9.922295
  C      -7.046978      6.174742      7.801914
  C      -6.406873      5.647050      6.544055
  C      -7.174397      5.051895      5.524700
  C      -6.535305      4.309197      4.543378
  N      -5.200805      4.184898      4.507556
  C      -4.435547      4.846607      5.436244
  C      -5.014220      5.586197      6.475794
  C      -8.183055      3.396776      8.159525
  C       1.989306     -3.231071      6.284775
  C       0.879746     -3.135999      5.258654
  O       0.140060     -2.156593      5.155569
  N       0.777163     -4.248168      4.449899
  C      -0.104891     -4.439331      3.369012
  C       0.308269     -5.255408      2.301864
  C      -0.518170     -5.458256      1.200209
  C      -1.747045     -4.813442      1.156243
  F      -2.544095     -5.005607      0.072594
  C      -2.202177     -4.017732      2.211269
  C      -3.513459     -3.298487      2.202932
  O      -4.202583     -3.239275      3.210035
  C      -3.892047     -2.518259      0.931717
  C      -4.023956     -1.069762      1.325779
  C      -5.285997     -0.457341      1.441297
  C      -5.379434      0.794106      2.034601
  N      -4.299667      1.441115      2.494373
  C      -3.053617      0.892670      2.313124
  C      -2.884334     -0.366030      1.716435
  C      -1.375808     -3.858155      3.333116
  C      -7.425752     -6.816408     13.436689
  C      -7.400730     -7.139310     11.956072
  O      -7.471959     -8.284579     11.517741
  N      -7.288817     -6.020977     11.151126
  C      -7.238294     -5.939596      9.751433
  C      -7.305436     -7.066255      8.906549
  C      -7.251049     -6.893925      7.527317
  C      -7.131956     -5.621360      6.983207
  F      -7.085286     -5.527356      5.628125
  C      -7.060384     -4.474168      7.788731
  C      -6.927565     -3.058781      7.313365
  O      -6.848278     -2.148137      8.134446
  C      -6.893904     -2.777946      5.816585
  C      -6.770178     -1.321613      5.473867
  C      -7.859607     -0.584582      4.988537
  C      -7.636448      0.745602      4.632835
  N      -6.464731      1.374798      4.750077
  C      -5.414931      0.690119      5.265695
  C      -5.547591     -0.676652      5.615234
  C      -7.116650     -4.672089      9.178210
  H     -11.205091      0.656844      5.307442
  H     -12.262413      1.113267      6.660840
  H     -12.198132      2.143248      5.199554
  H      -9.849207      0.626573      7.374964
  H      -7.746482      0.010031      8.110217
  H      -5.610846      0.660579      9.149776
  H      -6.677488      7.171815      8.073685
  H      -8.139876      6.218704      7.693425
  H      -8.263020      5.085361      5.551545
  H      -7.094956      3.758211      3.789586
  H      -4.391276      6.018636      7.260090
  H      -8.908574      4.150437      7.868745
  H       2.967903     -3.346528      5.795306
  H       1.994892     -2.319162      6.889486
  H       1.838872     -4.100623      6.941193
  H       1.511551     -4.944728      4.548542
  H       1.291500     -5.729657      2.331272
  H      -0.213166     -6.100604      0.374103
  H      -3.123940     -2.648093      0.159380
  H      -4.842841     -2.913618      0.545752
  H      -6.188910     -0.972931      1.117175
  H      -6.341248      1.278466      2.194753
  H      -1.892346     -0.815344      1.653417
  H      -1.733313     -3.253080      4.161702
  H      -7.534490     -7.748741     13.998752
  H      -6.495376     -6.315314     13.743279
  H      -8.263911     -6.146186     13.678765
  H      -7.236901     -5.128064     11.634942
  H      -7.399506     -8.057864      9.341038
  H      -7.301997     -7.752929      6.857661
  H      -7.794771     -3.217865      5.361184
  H      -6.049451     -3.343822      5.388441
  H      -8.842847     -1.040254      4.858893
  H      -8.455049      1.346327      4.218540
  H      -4.685545     -1.256146      5.944040
  H      -7.061346     -3.779360      9.805386
  N      -3.282752      4.308938      2.355663
  H      -4.078778      4.219360      1.718224
  H      -2.436224      4.163648      1.799689
  H      -3.274488      5.269574      2.709612
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.397026713688
  N      -3.128855      4.493667      5.203490
  Mo     -3.474535      2.796828      4.077374
  N      -4.231887      1.352834      5.414066
  C      -3.276636      0.724150      6.315740
  C      -2.229573      1.750156      6.665386
  N      -1.685730      2.344681      5.405859
  C      -0.999680      3.641894      5.702604
  C      -2.039739      4.670579      6.132443
  C      -0.732970      1.360347      4.777487
  C      -0.798890      1.448472      3.257679
  N      -2.173708      1.700335      2.906150
  H      -1.603167      5.682674      6.074085
  H      -2.355989      4.520349      7.180834
  H      -0.511227      3.968549      4.773454
  H      -0.223436      3.487621      6.469507
  H      -0.408614      0.518676      2.814228
  H      -0.170327      2.275837      2.885427
  H      -1.036219      0.356547      5.092649
  H       0.281560      1.539421      5.165534
  H      -3.773110      0.393153      7.244068
  H      -2.815014     -0.177193      5.869841
  H      -2.693853      2.550186      7.252953
  H      -1.401093      1.319464      7.251245
  C     -11.525966      1.470395      5.873216
  C     -10.413725      2.309201      6.469637
  O     -10.260416      3.502916      6.209059
  N      -9.596285      1.608805      7.329008
  C      -8.405386      2.045241      7.935845
  C      -7.467469      1.072100      8.312062
  C      -6.262244      1.446020      8.895151
  C      -5.997201      2.792154      9.112074
  F      -4.781943      3.132303      9.612159
  C      -6.916331      3.790769      8.760733
  C      -6.610689      5.242757      8.952525
  O      -5.999892      5.661857      9.922700
  C      -7.021603      6.182854      7.800135
  C      -6.391572      5.649659      6.539808
  C      -7.166361      5.053122      5.527123
  C      -6.533930      4.301909      4.547517
  N      -5.200585      4.170145      4.505977
  C      -4.429163      4.833579      5.426802
  C      -4.999696      5.581998      6.464060
  C      -8.124557      3.395189      8.165225
  C       1.907084     -3.092995      6.314254
  C       0.815766     -3.027163      5.266784
  O       0.072386     -2.054777      5.129131
  N       0.733249     -4.156680      4.480962
  C      -0.127927     -4.370931      3.386959
  C       0.320581     -5.176750      2.326958
  C      -0.485171     -5.401004      1.214262
  C      -1.729002     -4.786971      1.152324
  F      -2.505515     -4.998957      0.057666
  C      -2.219121     -4.003056      2.200333
  C      -3.548531     -3.316929      2.172931
  O      -4.259172     -3.284528      3.166219
  C      -3.916789     -2.528536      0.904527
  C      -4.040672     -1.082412      1.311879
  C      -5.299597     -0.464210      1.428232
  C      -5.387293      0.784420      2.028344
  N      -4.305256      1.422502      2.493610
  C      -3.061441      0.868154      2.313923
  C      -2.897697     -0.388911      1.712161
  C      -1.412560     -3.822099      3.333287
  C      -7.441528     -6.839415     13.431635
  C      -7.425245     -7.158601     11.950154
  O      -7.507881     -8.302015     11.509259
  N      -7.307316     -6.039278     11.147452
  C      -7.261852     -5.955014      9.747872
  C      -7.341993     -7.079068      8.900765
  C      -7.292391     -6.903986      7.521902
  C      -7.165537     -5.631305      6.980001
  F      -7.124291     -5.534392      5.625016
  C      -7.080871     -4.486518      7.787712
  C      -6.939896     -3.071423      7.314069
  O      -6.843232     -2.163580      8.136528
  C      -6.916426     -2.788334      5.817937
  C      -6.785468     -1.332593      5.474726
  C      -7.869817     -0.594163      4.980446
  C      -7.641884      0.734132      4.622053
  N      -6.469297      1.361144      4.742442
  C      -5.424525      0.674521      5.267003
  C      -5.561935     -0.690011      5.622326
  C      -7.132200     -4.687131      9.177116
  H     -11.111705      0.620356      5.309939
  H     -12.175058      1.063994      6.662701
  H     -12.122833      2.094485      5.201473
  H      -9.756244      0.605605      7.376999
  H      -7.649191      0.013377      8.118365
  H      -5.523542      0.688250      9.158762
  H      -6.652888      7.182737      8.062776
  H      -8.115713      6.224238      7.702896
  H      -8.254589      5.090630      5.558604
  H      -7.100216      3.748513      3.800386
  H      -4.371285      6.015601      7.243379
  H      -8.857997      4.141022      7.874322
  H       2.894560     -3.214249      5.844495
  H       1.898211     -2.167903      6.898546
  H       1.749404     -3.948178      6.987575
  H       1.471689     -4.845044      4.604604
  H       1.314773     -5.626241      2.370592
  H      -0.153061     -6.036278      0.393181
  H      -3.145979     -2.656407      0.134721
  H      -4.869331     -2.913030      0.512567
  H      -6.204753     -0.971906      1.098134
  H      -6.345846      1.275033      2.189555
  H      -1.908264     -0.843617      1.648852
  H      -1.798470     -3.227052      4.156767
  H      -7.557855     -7.771839     13.991937
  H      -6.504671     -6.348999     13.735657
  H      -8.271707     -6.161072     13.678384
  H      -7.245971     -5.147915     11.633019
  H      -7.442352     -8.070844      9.333442
  H      -7.353336     -7.761019      6.850565
  H      -7.824180     -3.221046      5.369414
  H      -6.080325     -3.360355      5.381470
  H      -8.852538     -1.049393      4.845595
  H      -8.457062      1.335553      4.201847
  H      -4.703870     -1.269913      5.960913
  H      -7.066951     -3.796402      9.806073
  N      -3.284270      4.276311      2.343443
  H      -4.084027      4.185803      1.711075
  H      -2.440746      4.125836      1.784524
  H      -3.271099      5.238363      2.693322
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.397609461152
  N      -3.123293      4.473785      5.188726
  Mo     -3.474224      2.774049      4.066663
  N      -4.234091      1.337428      5.409843
  C      -3.280291      0.711394      6.314832
  C      -2.232999      1.738016      6.660427
  N      -1.686969      2.324794      5.398313
  C      -0.995704      3.620406      5.689164
  C      -2.031099      4.655632      6.113246
  C      -0.735876      1.335169      4.776440
  C      -0.797447      1.415228      3.256704
  N      -2.170271      1.670717      2.901505
  H      -1.593210      5.666524      6.046977
  H      -2.345136      4.512791      7.163427
  H      -0.506204      3.939909      4.758010
  H      -0.219982      3.465651      6.456444
  H      -0.410501      0.479906      2.821959
  H      -0.164718      2.237616      2.879950
  H      -1.039658      0.332843      5.095035
  H       0.277804      1.513572      5.167171
  H      -3.778369      0.384285      7.243539
  H      -2.818412     -0.193178      5.875729
  H      -2.697469      2.542281      7.241941
  H      -1.405367      1.309439      7.249051
  C     -11.502456      1.439519      5.948822
  C     -10.383432      2.285720      6.522183
  O     -10.245540      3.481096      6.261373
  N      -9.542526      1.590735      7.363894
  C      -8.345699      2.038696      7.950804
  C      -7.391045      1.076391      8.311788
  C      -6.183682      1.462889      8.883633
  C      -5.932062      2.811639      9.100564
  F      -4.715671      3.167029      9.587598
  C      -6.867071      3.799713      8.760614
  C      -6.574123      5.255150      8.950622
  O      -5.967385      5.681643      9.919951
  C      -6.996371      6.187107      7.796422
  C      -6.373462      5.648188      6.535217
  C      -7.155762      5.046888      5.530968
  C      -6.530509      4.288190      4.552034
  N      -5.197990      4.152547      4.503749
  C      -4.420272      4.819077      5.415282
  C      -4.982272      5.576550      6.450864
  C      -8.077446      3.391862      8.179339
  C       1.823323     -2.953776      6.346857
  C       0.756777     -2.918885      5.272674
  O       0.013083     -1.953237      5.093745
  N       0.695857     -4.066889      4.512924
  C      -0.139721     -4.303662      3.402978
  C       0.345277     -5.101089      2.353478
  C      -0.436535     -5.346654      1.228236
  C      -1.693274     -4.761706      1.143955
  F      -2.446440     -4.994457      0.037521
  C      -2.218800     -3.987018      2.181567
  C      -3.564917     -3.334077      2.131661
  O      -4.298394     -3.331293      3.108920
  C      -3.924248     -2.540622      0.864601
  C      -4.041710     -1.096720      1.285752
  C      -5.299574     -0.477057      1.404529
  C      -5.385364      0.766817      2.014089
  N      -4.302301      1.398404      2.486125
  C      -3.058756      0.842421      2.305954
  C      -2.896867     -0.411345      1.695590
  C      -1.435144     -3.783939      3.326496
  C      -7.492675     -6.857187     13.425814
  C      -7.473568     -7.174039     11.943788
  O      -7.560577     -8.316355     11.500968
  N      -7.346819     -6.054044     11.143212
  C      -7.296064     -5.968177      9.743926
  C      -7.380074     -7.090699      8.895336
  C      -7.324797     -6.914386      7.516935
  C      -7.188741     -5.642061      6.976740
  F      -7.142166     -5.544265      5.622034
  C      -7.099882     -4.498389      7.786076
  C      -6.949382     -3.083725      7.313808
  O      -6.846935     -2.177037      8.137217
  C      -6.928178     -2.799808      5.817554
  C      -6.790624     -1.344872      5.474648
  C      -7.872120     -0.604438      4.977931
  C      -7.643024      0.722333      4.617376
  N      -6.468978      1.347431      4.736871
  C      -5.426631      0.657815      5.263417
  C      -5.565185     -0.704824      5.623164
  C      -7.156841     -4.700194      9.175178
  H     -11.095996      0.593111      5.374664
  H     -12.130606      1.027382      6.752189
  H     -12.119102      2.060364      5.292070
  H      -9.689643      0.585400      7.409520
  H      -7.562555      0.015754      8.117766
  H      -5.433344      0.713638      9.139149
  H      -6.631041      7.190376      8.051057
  H      -8.091481      6.222900      7.706164
  H      -8.243646      5.086031      5.568172
  H      -7.103654      3.731633      3.812499
  H      -4.348416      6.012795      7.224312
  H      -8.822555      4.130536      7.899680
  H       2.821711     -3.083397      5.903073
  H       1.798596     -2.014180      6.907000
  H       1.652821     -3.791944      7.038224
  H       1.435304     -4.748104      4.666792
  H       1.348456     -5.527789      2.414820
  H      -0.076883     -5.976239      0.414365
  H      -3.151994     -2.666904      0.096183
  H      -4.879382     -2.915036      0.469901
  H      -6.205026     -0.980311      1.068581
  H      -6.341614      1.261193      2.177964
  H      -1.909386     -0.869785      1.630142
  H      -1.848919     -3.195772      4.141728
  H      -7.617631     -7.789595     13.984281
  H      -6.553137     -6.374275     13.733596
  H      -8.318679     -6.173164     13.670877
  H      -7.282038     -5.163659     11.630120
  H      -7.487698     -8.082396      9.326460
  H      -7.388379     -7.770303      6.844361
  H      -7.840435     -3.226734      5.372597
  H      -6.098058     -3.377365      5.376953
  H      -8.854873     -1.060071      4.844375
  H      -8.457667      1.324129      4.196907
  H      -4.708536     -1.284754      5.965425
  H      -7.088207     -3.810556      9.805331
  N      -3.280319      4.243723      2.325339
  H      -4.082731      4.152575      1.696675
  H      -2.438950      4.086369      1.765198
  H      -3.262312      5.207587      2.669981
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.398154185391
  N      -3.126071      4.475790      5.161098
  Mo     -3.481708      2.772513      4.042722
  N      -4.229172      1.338849      5.390772
  C      -3.269072      0.716821      6.292317
  C      -2.222879      1.747262      6.629220
  N      -1.685803      2.331810      5.361684
  C      -0.993069      3.628210      5.645332
  C      -2.025030      4.663669      6.074669
  C      -0.736101      1.343056      4.737577
  C      -0.803095      1.419220      3.218636
  N      -2.179123      1.669651      2.872657
  H      -1.589846      5.675108      6.000651
  H      -2.328181      4.524320      7.128472
  H      -0.511177      3.945574      4.709461
  H      -0.211615      3.473588      6.406728
  H      -0.416864      0.482432      2.786663
  H      -0.173860      2.241396      2.835420
  H      -1.034008      0.339523      5.058337
  H       0.278196      1.525057      5.125466
  H      -3.760733      0.391602      7.225187
  H      -2.806953     -0.188960      5.855795
  H      -2.687549      2.552263      7.209405
  H      -1.390330      1.323491      7.214206
  C     -11.458219      1.402214      5.997402
  C     -10.337982      2.257460      6.554920
  O     -10.207387      3.450982      6.282669
  N      -9.484821      1.571905      7.392625
  C      -8.288829      2.033262      7.971218
  C      -7.322310      1.082408      8.330348
  C      -6.117085      1.482980      8.897037
  C      -5.878318      2.834711      9.107686
  F      -4.662861      3.204105      9.586515
  C      -6.825283      3.811694      8.769406
  C      -6.543983      5.270639      8.955500
  O      -5.941063      5.704394      9.923780
  C      -6.974252      6.195374      7.799558
  C      -6.361289      5.651814      6.535654
  C      -7.152500      5.045583      5.540372
  C      -6.536841      4.282628      4.558855
  N      -5.204156      4.148250      4.499653
  C      -4.419193      4.819785      5.399623
  C      -4.971389      5.581487      6.438396
  C      -8.034216      3.390423      8.195668
  C       1.689390     -2.943371      6.470371
  C       0.660424     -2.901154      5.360263
  O      -0.074215     -1.932976      5.161004
  N       0.619908     -4.045054      4.594535
  C      -0.180298     -4.269116      3.455174
  C       0.343206     -5.044854      2.408683
  C      -0.405399     -5.286237      1.260621
  C      -1.668149     -4.718850      1.152127
  F      -2.390218     -4.951156      0.025412
  C      -2.231068     -3.962712      2.183969
  C      -3.590758     -3.339972      2.104406
  O      -4.350888     -3.366940      3.060958
  C      -3.935183     -2.544634      0.834315
  C      -4.046301     -1.100616      1.261046
  C      -5.305805     -0.484461      1.384831
  C      -5.393892      0.755736      1.999426
  N      -4.310594      1.389272      2.468748
  C      -3.065843      0.837723      2.282377
  C      -2.901376     -0.415733      1.669870
  C      -1.478951     -3.760597      3.350605
  C      -7.508164     -6.895204     13.403539
  C      -7.484967     -7.205044     11.919955
  O      -7.571909     -8.345129     11.471641
  N      -7.354472     -6.081067     11.125401
  C      -7.299113     -5.988494      9.726686
  C      -7.382163     -7.106902      8.872872
  C      -7.322033     -6.924637      7.495365
  C      -7.182144     -5.650315      6.961326
  F      -7.131059     -5.547273      5.607193
  C      -7.093836     -4.510123      7.776270
  C      -6.938936     -3.093699      7.310908
  O      -6.838806     -2.190694      8.138221
  C      -6.920203     -2.803513      5.815288
  C      -6.782820     -1.348135      5.474507
  C      -7.866750     -0.608612      4.982343
  C      -7.642182      0.717157      4.617461
  N      -6.466498      1.342349      4.727758
  C      -5.421392      0.654834      5.251674
  C      -5.556741     -0.706688      5.617902
  C      -7.155871     -4.717956      9.164201
  H     -11.055425      0.552368      5.425910
  H     -12.077828      0.994362      6.809548
  H     -12.082888      2.016135      5.341706
  H      -9.623190      0.565539      7.442799
  H      -7.484184      0.019379      8.139897
  H      -5.357665      0.744172      9.155031
  H      -6.610158      7.200766      8.047516
  H      -8.070148      6.227984      7.715800
  H      -8.240036      5.084419      5.586040
  H      -7.116908      3.723336      3.827057
  H      -4.330620      6.021193      7.204070
  H      -8.787982      4.120899      7.917919
  H       2.701848     -3.075685      6.060581
  H       1.649131     -2.005294      7.031995
  H       1.492461     -3.782980      7.152856
  H       1.350812     -4.730362      4.769117
  H       1.349412     -5.460401      2.491279
  H      -0.017115     -5.900741      0.448406
  H      -3.160373     -2.675769      0.069484
  H      -4.893010     -2.908259      0.436887
  H      -6.210070     -0.990661      1.050325
  H      -6.349866      1.248189      2.169288
  H      -1.914063     -0.873530      1.600080
  H      -1.919554     -3.184955      4.161316
  H      -7.637640     -7.830073     13.956846
  H      -6.568266     -6.416642     13.716871
  H      -8.332773     -6.209884     13.649535
  H      -7.290058     -5.193170     11.616818
  H      -7.492763     -8.100327      9.299158
  H      -7.384724     -7.777353      6.818700
  H      -7.834958     -3.228062      5.373011
  H      -6.093310     -3.381304      5.369319
  H      -8.849585     -1.067095      4.856967
  H      -8.460335      1.316363      4.200677
  H      -4.698635     -1.283537      5.960760
  H      -7.087535     -3.831267      9.798529
  N      -3.303604      4.238592      2.295148
  H      -4.112978      4.143798      1.676399
  H      -2.468312      4.076824      1.727437
  H      -3.282267      5.203878      2.635262
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.398691258169
  N      -3.124812      4.472530      5.142955
  Mo     -3.484468      2.768380      4.025533
  N      -4.227032      1.335366      5.372276
  C      -3.265798      0.715309      6.275076
  C      -2.219551      1.746500      6.609640
  N      -1.684636      2.328429      5.339718
  C      -0.989031      3.624206      5.618682
  C      -2.017673      4.661650      6.050125
  C      -0.738549      1.337441      4.714495
  C      -0.804445      1.416724      3.195045
  N      -2.181717      1.669006      2.852629
  H      -1.580906      5.672064      5.970250
  H      -2.315053      4.527245      7.106072
  H      -0.509694      3.939320      4.680741
  H      -0.205398      3.468925      6.377720
  H      -0.420257      0.480156      2.760994
  H      -0.173634      2.237995      2.812896
  H      -1.038347      0.333476      5.033147
  H       0.276400      1.516719      5.102700
  H      -3.755491      0.393092      7.210187
  H      -2.803462     -0.191515      5.841037
  H      -2.684198      2.552187      7.189067
  H      -1.386516      1.323965      7.194728
  C     -11.426442      1.370596      6.054048
  C     -10.306702      2.236174      6.596016
  O     -10.188980      3.429972      6.318638
  N      -9.439351      1.559569      7.426388
  C      -8.242753      2.032719      7.993744
  C      -7.265734      1.090349      8.347066
  C      -6.059577      1.502323      8.902697
  C      -5.829864      2.856774      9.107852
  F      -4.612679      3.235537      9.574636
  C      -6.787173      3.825347      8.775375
  C      -6.517105      5.287818      8.956300
  O      -5.917739      5.729866      9.922989
  C      -6.956615      6.203859      7.797534
  C      -6.350236      5.655015      6.532934
  C      -7.147204      5.044336      5.544851
  C      -6.538807      4.278030      4.562162
  N      -5.205700      4.144114      4.496112
  C      -4.415372      4.819490      5.388493
  C      -4.960999      5.585654      6.428283
  C      -7.997598      3.392865      8.212516
  C       1.518633     -2.948904      6.604366
  C       0.534987     -2.894011      5.454273
  O      -0.184795     -1.919696      5.231126
  N       0.517051     -4.032594      4.680566
  C      -0.241009     -4.241843      3.509326
  C       0.320902     -5.003760      2.472793
  C      -0.389260     -5.238981      1.299294
  C      -1.652133     -4.679607      1.157303
  F      -2.339245     -4.913666      0.009358
  C      -2.251442     -3.932999      2.176285
  C      -3.619184     -3.333711      2.060486
  O      -4.404962     -3.381730      2.995328
  C      -3.942949     -2.532431      0.788240
  C      -4.048135     -1.090177      1.222978
  C      -5.308328     -0.474924      1.350889
  C      -5.397483      0.760147      1.974381
  N      -4.313438      1.390188      2.449211
  C      -3.068106      0.840366      2.257635
  C      -2.903382     -0.408754      1.635708
  C      -1.537045     -3.735522      3.367402
  C      -7.489255     -6.908562     13.384798
  C      -7.458322     -7.219062     11.901325
  O      -7.532885     -8.360222     11.453309
  N      -7.336191     -6.093945     11.106864
  C      -7.276828     -6.001095      9.708158
  C      -7.346853     -7.120412      8.854302
  C      -7.283476     -6.938016      7.476656
  C      -7.153010     -5.662500      6.942922
  F      -7.098218     -5.559668      5.588950
  C      -7.077870     -4.521379      7.758093
  C      -6.933302     -3.103560      7.293805
  O      -6.838405     -2.200204      8.121444
  C      -6.908649     -2.812783      5.798064
  C      -6.774841     -1.357253      5.457268
  C      -7.860012     -0.621505      4.961435
  C      -7.638556      0.704512      4.595294
  N      -6.463964      1.331575      4.706779
  C      -5.417735      0.649246      5.233887
  C      -5.551405     -0.712062      5.603266
  C      -7.142959     -4.729493      9.145732
  H     -11.024366      0.520718      5.481954
  H     -12.034828      0.962064      6.874434
  H     -12.061957      1.977806      5.402437
  H      -9.568816      0.552208      7.479992
  H      -7.422611      0.025624      8.160020
  H      -5.291044      0.772272      9.158504
  H      -6.596119      7.212628      8.036911
  H      -8.053308      6.229960      7.719897
  H      -8.234610      5.083057      5.596878
  H      -7.122791      3.716384      3.835528
  H      -4.315768      6.027916      7.188685
  H      -8.759297      4.116496      7.938397
  H       2.545870     -3.087344      6.235183
  H       1.462404     -2.012780      7.167915
  H       1.288366     -3.790176      7.274276
  H       1.234791     -4.725138      4.878919
  H       1.326133     -5.415044      2.584325
  H       0.027513     -5.844427      0.494368
  H      -3.162157     -2.666159      0.030377
  H      -4.900808     -2.885479      0.382048
  H      -6.211710     -0.979915      1.012105
  H      -6.354135      1.250276      2.147174
  H      -1.916245     -0.866171      1.561755
  H      -2.003911     -3.167122      4.168751
  H      -7.613189     -7.844443     13.937798
  H      -6.554322     -6.422387     13.701447
  H      -8.319933     -6.229554     13.628078
  H      -7.281850     -5.205446     11.598391
  H      -7.450088     -8.114715      9.280518
  H      -7.336207     -7.791356      6.799898
  H      -7.820800     -3.240242      5.352921
  H      -6.078906     -3.387976      5.354251
  H      -8.841244     -1.082819      4.834737
  H      -8.457530      1.300768      4.176042
  H      -4.693187     -1.284860      5.952389
  H      -7.084601     -3.842053      9.780150
  N      -3.316422      4.235144      2.277843
  H      -4.130454      4.141598      1.664861
  H      -2.485572      4.069677      1.704620
  H      -3.290595      5.200772      2.616534
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.399216408846
  N      -3.131128      4.481083      5.119903
  Mo     -3.498372      2.778847      3.999071
  N      -4.226404      1.340633      5.343049
  C      -3.258400      0.722189      6.240733
  C      -2.211753      1.754915      6.570661
  N      -1.685948      2.339405      5.297866
  C      -0.988395      3.634971      5.572721
  C      -2.013608      4.670844      6.014679
  C      -0.743626      1.350703      4.664423
  C      -0.817436      1.440598      3.145183
  N      -2.198905      1.688553      2.814896
  H      -1.577585      5.681273      5.928945
  H      -2.299565      4.538297      7.073894
  H      -0.516631      3.951900      4.631613
  H      -0.198719      3.478339      6.325154
  H      -0.433388      0.508902      2.700668
  H      -0.191643      2.266357      2.765199
  H      -1.041961      0.344306      4.977924
  H       0.273469      1.528663      5.048188
  H      -3.740664      0.400604      7.179987
  H      -2.796937     -0.183261      5.803422
  H      -2.674539      2.558556      7.154674
  H      -1.374834      1.332805      7.150358
  C     -11.374825      1.321525      6.104771
  C     -10.261250      2.200944      6.636431
  O     -10.161589      3.396450      6.358537
  N      -9.378796      1.534878      7.458803
  C      -8.184728      2.022492      8.018550
  C      -7.194728      1.090169      8.363740
  C      -5.989914      1.516191      8.910537
  C      -5.773572      2.873373      9.113709
  F      -4.555958      3.263374      9.569950
  C      -6.743344      3.831536      8.789926
  C      -6.488152      5.297338      8.969699
  O      -5.889492      5.744419      9.934433
  C      -6.938920      6.209308      7.812109
  C      -6.343578      5.661226      6.541707
  C      -7.148905      5.049571      5.561115
  C      -6.550574      4.282925      4.573424
  N      -5.217445      4.149692      4.496371
  C      -4.419016      4.827728      5.379971
  C      -4.955251      5.594317      6.425146
  C      -7.953933      3.385267      8.236808
  C       1.313129     -3.028122      6.784839
  C       0.388568     -2.939758      5.588704
  O      -0.316537     -1.956618      5.354655
  N       0.403399     -4.058511      4.786873
  C      -0.301415     -4.234577      3.577088
  C       0.304035     -4.972457      2.547542
  C      -0.358596     -5.184037      1.341868
  C      -1.617653     -4.626290      1.163853
  F      -2.260864     -4.845701     -0.012222
  C      -2.257107     -3.898103      2.172744
  C      -3.629475     -3.318636      2.020439
  O      -4.441655     -3.395509      2.929860
  C      -3.939532     -2.518162      0.744302
  C      -4.051030     -1.077133      1.181185
  C      -5.316488     -0.472328      1.316474
  C      -5.413371      0.759932      1.944347
  N      -4.331739      1.397490      2.417603
  C      -3.082759      0.858397      2.217769
  C      -2.911198     -0.387249      1.590262
  C      -1.589479     -3.723026      3.393790
  C      -7.474855     -6.913276     13.364582
  C      -7.432373     -7.225297     11.881607
  O      -7.492108     -8.367677     11.434352
  N      -7.317378     -6.099653     11.086761
  C      -7.250491     -6.007295      9.688238
  C      -7.305112     -7.127842      8.834712
  C      -7.235431     -6.945826      7.457049
  C      -7.113651     -5.669283      6.923287
  F      -7.052509     -5.566774      5.569637
  C      -7.053536     -4.527270      7.738197
  C      -6.918020     -3.108432      7.274719
  O      -6.840019     -2.203610      8.102410
  C      -6.889207     -2.816876      5.779361
  C      -6.764642     -1.360446      5.438671
  C      -7.854821     -0.630407      4.944286
  C      -7.639207      0.696852      4.577386
  N      -6.466586      1.327464      4.685385
  C      -5.415712      0.652511      5.210520
  C      -5.544966     -0.709133      5.582471
  C      -7.125054     -4.735120      9.125454
  H     -10.967281      0.474951      5.531526
  H     -11.972558      0.907813      6.930470
  H     -12.021723      1.920510      5.456657
  H      -9.496197      0.526148      7.513978
  H      -7.343684      0.024095      8.176667
  H      -5.209900      0.797315      9.163001
  H      -6.580272      7.220017      8.045929
  H      -8.036524      6.230878      7.744843
  H      -8.235913      5.087140      5.623807
  H      -7.139818      3.719992      3.852221
  H      -4.303117      6.037264      7.179188
  H      -8.726029      4.100071      7.968762
  H       2.357136     -3.164369      6.465062
  H       1.232446     -2.105081      7.366771
  H       1.045024     -3.883960      7.421423
  H       1.104262     -4.762763      5.003007
  H       1.305052     -5.384382      2.691071
  H       0.090671     -5.771531      0.541096
  H      -3.152099     -2.650050     -0.006537
  H      -4.894298     -2.871254      0.331422
  H      -6.216252     -0.984432      0.978689
  H      -6.374215      1.240510      2.121076
  H      -1.920554     -0.836008      1.510323
  H      -2.084880     -3.168606      4.187844
  H      -7.593994     -7.849796     13.917664
  H      -6.546048     -6.418723     13.686425
  H      -8.312571     -6.241010     13.602524
  H      -7.275003     -5.210344     11.577993
  H      -7.401845     -8.122810      9.261032
  H      -7.276658     -7.799984      6.780521
  H      -7.797023     -3.250699      5.331101
  H      -6.053929     -3.385515      5.337823
  H      -8.834439     -1.095364      4.819317
  H      -8.461475      1.290166      4.160455
  H      -4.684167     -1.276582      5.933832
  H      -7.078408     -3.846757      9.759656
  N      -3.351831      4.251035      2.254281
  H      -4.173507      4.157926      1.651134
  H      -2.528297      4.083199      1.671191
  H      -3.320954      5.216918      2.591699
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.399743796334
  N      -3.126307      4.472049      5.106020
  Mo     -3.502918      2.771633      3.984895
  N      -4.226174      1.330074      5.327327
  C      -3.257062      0.712223      6.223566
  C      -2.207076      1.743372      6.550067
  N      -1.684481      2.327078      5.275850
  C      -0.982434      3.620980      5.546903
  C      -2.003115      4.659307      5.993625
  C      -0.746908      1.336628      4.637642
  C      -0.824907      1.435419      3.118718
  N      -2.206989      1.686412      2.794643
  H      -1.564335      5.668318      5.903725
  H      -2.284218      4.529549      7.054466
  H      -0.513501      3.936774      4.604112
  H      -0.189908      3.463080      6.296049
  H      -0.444237      0.506514      2.665454
  H      -0.199205      2.262353      2.741778
  H      -1.049265      0.330077      4.947377
  H       0.271968      1.509877      5.018680
  H      -3.737487      0.394007      7.164805
  H      -2.799333     -0.193070      5.784474
  H      -2.665580      2.547597      7.136794
  H      -1.369369      1.318981      7.126983
  C     -11.314276      1.286699      6.114225
  C     -10.212118      2.177322      6.650493
  O     -10.122804      3.373722      6.372527
  N      -9.325090      1.519439      7.473686
  C      -8.135325      2.016191      8.033750
  C      -7.139659      1.089335      8.379546
  C      -5.937852      1.524440      8.925207
  C      -5.729511      2.883262      9.125501
  F      -4.513203      3.280076      9.580047
  C      -6.704466      3.835077      8.801662
  C      -6.457616      5.302323      8.977860
  O      -5.859928      5.753250      9.941352
  C      -6.914556      6.211435      7.819979
  C      -6.328915      5.661112      6.545687
  C      -7.140887      5.050086      5.570925
  C      -6.550102      4.280468      4.581037
  N      -5.217949      4.143589      4.497034
  C      -4.412654      4.822356      5.374742
  C      -4.941142      5.591620      6.421518
  C      -7.913203      3.380150      8.250476
  C       1.161770     -3.007271      6.884761
  C       0.267637     -2.915563      5.666410
  O      -0.444458     -1.938903      5.426478
  N       0.319032     -4.022437      4.850084
  C      -0.353044     -4.193780      3.620924
  C       0.291445     -4.907818      2.598152
  C      -0.335799     -5.113807      1.372858
  C      -1.598767     -4.574318      1.169625
  F      -2.205967     -4.788551     -0.026626
  C      -2.276752     -3.869237      2.170229
  C      -3.656550     -3.316779      1.986795
  O      -4.487390     -3.412423      2.877157
  C      -3.951097     -2.510941      0.710780
  C      -4.061659     -1.071983      1.152229
  C      -5.327174     -0.467806      1.295352
  C      -5.422167      0.762396      1.927987
  N      -4.339667      1.398275      2.400477
  C      -3.092010      0.860403      2.193451
  C      -2.921843     -0.382040      1.559835
  C      -1.644349     -3.700988      3.411025
  C      -7.471622     -6.916843     13.358079
  C      -7.420535     -7.231074     11.875994
  O      -7.469016     -8.374584     11.430342
  N      -7.311649     -6.106145     11.079492
  C      -7.239807     -6.015772      9.681154
  C      -7.283162     -7.138101      8.829147
  C      -7.209737     -6.957711      7.451501
  C      -7.095196     -5.680984      6.916201
  F      -7.030142     -5.579508      5.562762
  C      -7.046109     -4.537697      7.729405
  C      -6.918454     -3.118841      7.264382
  O      -6.850700     -2.212564      8.091205
  C      -6.884364     -2.828777      5.769609
  C      -6.763511     -1.372127      5.426912
  C      -7.854604     -0.645440      4.929229
  C      -7.638825      0.682295      4.561506
  N      -6.467700      1.314577      4.669830
  C      -5.415919      0.643436      5.196856
  C      -5.545974     -0.718084      5.571624
  C      -7.121302     -4.743919      9.116717
  H     -10.894182      0.443371      5.545267
  H     -11.912739      0.868541      6.937072
  H     -11.962988      1.878255      5.461156
  H      -9.434310      0.509802      7.529379
  H      -7.283816      0.022546      8.192811
  H      -5.152303      0.812337      9.179748
  H      -6.553665      7.222459      8.048872
  H      -8.012633      6.233802      7.761597
  H      -8.227344      5.089508      5.641330
  H      -7.143343      3.716255      3.864086
  H      -4.283412      6.034613      7.170614
  H      -8.689964      4.089541      7.981547
  H       2.215465     -3.126459      6.591258
  H       1.053396     -2.092631      7.475414
  H       0.888089     -3.874469      7.503401
  H       1.022039     -4.721616      5.075503
  H       1.295868     -5.303282      2.762884
  H       0.144515     -5.681614      0.576000
  H      -3.155862     -2.642341     -0.031745
  H      -4.902776     -2.859506      0.287403
  H      -6.227848     -0.978391      0.957835
  H      -6.383412      1.240800      2.107893
  H      -1.930255     -0.827808      1.474327
  H      -2.167677     -3.164698      4.199359
  H      -7.587201     -7.853163     13.912204
  H      -6.547401     -6.415869     13.683128
  H      -8.314531     -6.249458     13.591219
  H      -7.278499     -5.215718     11.569423
  H      -7.374518     -8.133039      9.256697
  H      -7.242631     -7.813170      6.776225
  H      -7.788526     -3.266491      5.317688
  H      -6.044915     -3.394306      5.332082
  H      -8.833712     -1.110751      4.801677
  H      -8.460861      1.274929      4.142925
  H      -4.685437     -1.283291      5.927882
  H      -7.083359     -3.854361      9.749747
  N      -3.370626      4.247659      2.242392
  H      -4.198305      4.157899      1.646655
  H      -2.553322      4.077317      1.651287
  H      -3.333023      5.213386      2.579571
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.400262689685
  N      -3.126896      4.464104      5.095365
  Mo     -3.507573      2.766245      3.971281
  N      -4.220502      1.319705      5.314724
  C      -3.247530      0.704762      6.207930
  C      -2.198873      1.738275      6.531121
  N      -1.680525      2.322146      5.256359
  C      -0.978983      3.616456      5.523851
  C      -1.998389      4.654832      5.973774
  C      -0.744723      1.333387      4.613309
  C      -0.827516      1.441164      3.095508
  N      -2.210230      1.688687      2.777835
  H      -1.561289      5.664039      5.877611
  H      -2.273295      4.527942      7.036756
  H      -0.512908      3.931938      4.579603
  H      -0.183680      3.460273      6.270436
  H      -0.445533      0.517036      2.633408
  H      -0.206340      2.273087      2.721567
  H      -1.049875      0.326718      4.918952
  H       0.275004      1.503866      4.992710
  H      -3.725864      0.385692      7.149541
  H      -2.789438     -0.198064      5.766194
  H      -2.656458      2.542638      7.118360
  H      -1.359450      1.314625      7.106319
  C     -11.286544      1.269772      6.157900
  C     -10.184421      2.165640      6.685727
  O     -10.109553      3.365075      6.417007
  N      -9.281310      1.510532      7.493008
  C      -8.090069      2.014284      8.043569
  C      -7.084954      1.093063      8.378882
  C      -5.883593      1.535562      8.920115
  C      -5.684506      2.895731      9.124229
  F      -4.469214      3.301047      9.575432
  C      -6.667813      3.840940      8.807565
  C      -6.431441      5.309379      8.982585
  O      -5.837097      5.765528      9.945695
  C      -6.900409      6.212927      7.825168
  C      -6.321982      5.659175      6.548900
  C      -7.139269      5.043676      5.582633
  C      -6.552619      4.270067      4.592174
  N      -5.221785      4.133251      4.501136
  C      -4.412022      4.816068      5.370998
  C      -4.934357      5.589243      6.416574
  C      -7.876209      3.378417      8.262277
  C       1.008997     -3.009812      6.974991
  C       0.142600     -2.915466      5.737600
  O      -0.584262     -1.949624      5.497659
  N       0.237453     -4.004911      4.902103
  C      -0.402063     -4.169657      3.654926
  C       0.278961     -4.860415      2.639762
  C      -0.312917     -5.055991      1.395414
  C      -1.576879     -4.529017      1.165974
  F      -2.147028     -4.733605     -0.050355
  C      -2.290916     -3.847710      2.158139
  C      -3.674256     -3.312538      1.948194
  O      -4.523231     -3.427085      2.819570
  C      -3.954207     -2.499344      0.674518
  C      -4.066264     -1.063322      1.123594
  C      -5.331681     -0.461207      1.276474
  C      -5.424804      0.766344      1.914855
  N      -4.342055      1.401265      2.386351
  C      -3.095265      0.865809      2.171521
  C      -2.925751     -0.372379      1.529757
  C      -1.693722     -3.691688      3.417671
  C      -7.495339     -6.912287     13.353414
  C      -7.418320     -7.230776     11.873636
  O      -7.441566     -8.376494     11.431845
  N      -7.317284     -6.107638     11.073850
  C      -7.228047     -6.021929      9.676450
  C      -7.243837     -7.148179      8.828628
  C      -7.155477     -6.972112      7.451672
  C      -7.053023     -5.696002      6.912402
  F      -6.972519     -5.598194      5.559611
  C      -7.031328     -4.549040      7.721121
  C      -6.919426     -3.130642      7.250839
  O      -6.872370     -2.219970      8.074864
  C      -6.863778     -2.846822      5.756276
  C      -6.748351     -1.389692      5.413287
  C      -7.840612     -0.667262      4.912443
  C      -7.629182      0.662469      4.549840
  N      -6.461946      1.300092      4.661621
  C      -5.408225      0.630468      5.186939
  C      -5.533813     -0.731409      5.561514
  C      -7.120926     -4.750795      9.108420
  H     -10.865839      0.432393      5.580979
  H     -11.872723      0.843761      6.985421
  H     -11.946823      1.859227      5.514703
  H      -9.382817      0.499946      7.546807
  H      -7.224679      0.026595      8.187885
  H      -5.090732      0.828984      9.168249
  H      -6.542003      7.226352      8.047258
  H      -7.999108      6.230773      7.776659
  H      -8.224990      5.082021      5.660938
  H      -7.148445      3.700159      3.881714
  H      -4.272070      6.036254      7.159224
  H      -8.659681      4.083025      7.999907
  H       2.071451     -3.102554      6.704955
  H       0.867344     -2.107859      7.577902
  H       0.738838     -3.892709      7.572740
  H       0.946059     -4.696540      5.133538
  H       1.283997     -5.244341      2.826302
  H       0.196062     -5.605177      0.603417
  H      -3.151147     -2.626978     -0.060009
  H      -4.901927     -2.845142      0.240449
  H      -6.233492     -0.970456      0.940232
  H      -6.386386      1.242280      2.099731
  H      -1.932928     -0.813745      1.435980
  H      -2.243847     -3.174220      4.200042
  H      -7.605249     -7.848024     13.909518
  H      -6.583160     -6.396887     13.689573
  H      -8.351088     -6.256423     13.571728
  H      -7.305514     -5.214798     11.560406
  H      -7.326088     -8.142627      9.259034
  H      -7.167374     -7.830683      6.779698
  H      -7.757496     -3.292388      5.291549
  H      -6.013787     -3.407506      5.333179
  H      -8.817333     -1.135182      4.779140
  H      -8.452752      1.253350      4.131521
  H      -4.671703     -1.294041      5.919470
  H      -7.104368     -3.858384      9.738180
  N      -3.389030      4.243690      2.229505
  H      -4.221125      4.155318      1.639960
  H      -2.576622      4.070149      1.632646
  H      -3.345996      5.210371      2.563340
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.400758298209
  N      -3.126239      4.451787      5.085404
  Mo     -3.516004      2.754252      3.961882
  N      -4.213222      1.300253      5.305253
  C      -3.232576      0.689920      6.193720
  C      -2.185684      1.727236      6.508635
  N      -1.677579      2.311967      5.230550
  C      -0.974729      3.606248      5.493731
  C      -1.990321      4.644191      5.952824
  C      -0.744357      1.326696      4.578865
  C      -0.837392      1.443411      3.062538
  N      -2.222385      1.687017      2.755042
  H      -1.555193      5.653855      5.853022
  H      -2.255411      4.516067      7.018319
  H      -0.516937      3.922732      4.545749
  H      -0.173070      3.449934      6.233449
  H      -0.455190      0.524006      2.591065
  H      -0.222023      2.280683      2.690045
  H      -1.049635      0.319557      4.882623
  H       0.276972      1.496221      4.954020
  H      -3.705666      0.371173      7.137935
  H      -2.773141     -0.211793      5.750611
  H      -2.641436      2.531504      7.097400
  H      -1.341458      1.305658      7.078412
  C     -11.235091      1.243963      6.178490
  C     -10.136356      2.144579      6.706023
  O     -10.070820      3.345830      6.443195
  N      -9.226033      1.492379      7.507751
  C      -8.037657      2.002392      8.059531
  C      -7.026369      1.086879      8.393089
  C      -5.828487      1.536553      8.936899
  C      -5.638398      2.897429      9.143605
  F      -4.426129      3.310529      9.596489
  C      -6.627456      3.836624      8.827679
  C      -6.398562      5.305954      9.001456
  O      -5.804511      5.765761      9.963064
  C      -6.874854      6.206629      7.844745
  C      -6.308540      5.649932      6.564392
  C      -7.134514      5.033293      5.606188
  C      -6.555342      4.255309      4.613788
  N      -5.226158      4.116424      4.512465
  C      -4.408833      4.802020      5.372228
  C      -4.922059      5.577856      6.419723
  C      -7.832646      3.367053      8.281723
  C       0.914493     -2.934470      7.008352
  C       0.065389     -2.859182      5.757971
  O      -0.687591     -1.914509      5.512496
  N       0.208460     -3.938684      4.916224
  C      -0.406219     -4.115676      3.658532
  C       0.307515     -4.785614      2.651639
  C      -0.259277     -4.986750      1.396429
  C      -1.530360     -4.485516      1.147048
  F      -2.073159     -4.696953     -0.080660
  C      -2.276360     -3.826838      2.130914
  C      -3.666740     -3.315904      1.907508
  O      -4.522699     -3.448987      2.769408
  C      -3.948382     -2.500423      0.636511
  C      -4.070800     -1.067697      1.093470
  C      -5.339602     -0.476581      1.259010
  C      -5.436704      0.747143      1.904185
  N      -4.356271      1.388351      2.371532
  C      -3.106762      0.864104      2.146622
  C      -2.932724     -0.369634      1.496614
  C      -1.704003     -3.667776      3.401092
  C      -7.582365     -6.904022     13.366243
  C      -7.482768     -7.228336     11.889149
  O      -7.496015     -8.375888     11.451922
  N      -7.373172     -6.108241     11.086090
  C      -7.264332     -6.028015      9.689918
  C      -7.267540     -7.157610      8.846391
  C      -7.160883     -6.986956      7.470374
  C      -7.052454     -5.713073      6.927133
  F      -6.954808     -5.620617      5.575163
  C      -7.042249     -4.562683      7.731462
  C      -6.925691     -3.146219      7.256426
  O      -6.899706     -2.231970      8.077417
  C      -6.853411     -2.868137      5.761709
  C      -6.737557     -1.411356      5.415027
  C      -7.830615     -0.690025      4.914695
  C      -7.620977      0.638854      4.549851
  N      -6.454310      1.278332      4.657286
  C      -5.399199      0.608447      5.181607
  C      -5.522487     -0.752363      5.560241
  C      -7.150534     -4.758954      9.118421
  H     -10.810414      0.409510      5.600456
  H     -11.818000      0.814524      7.006497
  H     -11.899334      1.830532      5.536818
  H      -9.321062      0.481022      7.559637
  H      -7.159634      0.020230      8.199002
  H      -5.031091      0.835190      9.185076
  H      -6.512800      7.219910      8.061824
  H      -7.973962      6.227278      7.806556
  H      -8.219312      5.072794      5.693556
  H      -7.156992      3.682288      3.910673
  H      -4.252763      6.027607      7.154485
  H      -8.620538      4.067142      8.020793
  H       1.983227     -2.993085      6.754269
  H       0.735781     -2.041148      7.614211
  H       0.662166     -3.828572      7.597217
  H       0.932511     -4.611450      5.155371
  H       1.317296     -5.148352      2.853925
  H       0.274790     -5.520782      0.610612
  H      -3.141755     -2.617430     -0.095551
  H      -4.892367     -2.851778      0.198923
  H      -6.240078     -0.990761      0.926830
  H      -6.400352      1.215625      2.097787
  H      -1.937135     -0.802510      1.393253
  H      -2.280279     -3.170440      4.177492
  H      -7.700166     -7.837288     13.924805
  H      -6.675438     -6.386892     13.713701
  H      -8.441727     -6.247785     13.568540
  H      -7.371009     -5.213299     11.568934
  H      -7.354813     -8.150432      9.279451
  H      -7.163348     -7.848306      6.801826
  H      -7.741120     -3.316740      5.288557
  H      -5.998066     -3.428730      5.349899
  H      -8.807436     -1.158043      4.783643
  H      -8.446016      1.228342      4.132251
  H      -4.659244     -1.313217      5.918301
  H      -7.143311     -3.864069      9.744779
  N      -3.425230      4.236473      2.221933
  H      -4.265873      4.148046      1.645146
  H      -2.621522      4.062217      1.613592
  H      -3.376482      5.203182      2.554846
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.401236078839
  N      -3.126693      4.446162      5.071721
  Mo     -3.520305      2.750430      3.945502
  N      -4.202698      1.288097      5.285865
  C      -3.215363      0.679504      6.169482
  C      -2.172566      1.720919      6.482215
  N      -1.672871      2.309729      5.202976
  C      -0.971073      3.604562      5.464933
  C      -1.984886      4.640576      5.931190
  C      -0.741344      1.328811      4.542968
  C      -0.838409      1.454255      3.028283
  N      -2.225716      1.694449      2.728933
  H      -1.552036      5.651015      5.829600
  H      -2.241780      4.510779      6.998497
  H      -0.518828      3.923116      4.514932
  H      -0.165150      3.447887      6.200018
  H      -0.454370      0.539013      2.550258
  H      -0.227050      2.295867      2.658489
  H      -1.047651      0.320160      4.842931
  H       0.280588      1.496736      4.917690
  H      -3.684333      0.357302      7.114649
  H      -2.752571     -0.219853      5.724503
  H      -2.629130      2.523041      7.073230
  H      -1.324325      1.301574      7.047714
  C     -11.195874      1.197207      6.224066
  C     -10.101500      2.108061      6.743157
  O     -10.052299      3.310801      6.483464
  N      -9.174392      1.462857      7.531706
  C      -7.987509      1.984542      8.076266
  C      -6.965243      1.078876      8.402931
  C      -5.769089      1.539363      8.941319
  C      -5.591176      2.901750      9.149158
  F      -4.380975      3.326045      9.596700
  C      -6.590923      3.831946      8.838826
  C      -6.372919      5.303731      9.010720
  O      -5.781319      5.769931      9.970769
  C      -6.858326      6.199305      7.853890
  C      -6.299196      5.641870      6.571351
  C      -7.131079      5.021904      5.619894
  C      -6.557557      4.241964      4.625619
  N      -5.229081      4.104665      4.516404
  C      -4.406648      4.794175      5.367715
  C      -4.913493      5.571994      6.416903
  C      -7.794423      3.351419      8.298902
  C       0.767639     -2.948061      7.091700
  C      -0.053410     -2.861122      5.823406
  O      -0.828805     -1.932282      5.587435
  N       0.140615     -3.911437      4.956011
  C      -0.439068     -4.074350      3.679798
  C       0.313588     -4.711553      2.679723
  C      -0.217049     -4.900937      1.407347
  C      -1.491711     -4.421944      1.133548
  F      -1.997242     -4.622762     -0.111534
  C      -2.276444     -3.796807      2.108677
  C      -3.670927     -3.308809      1.860338
  O      -4.542945     -3.464326      2.702472
  C      -3.938722     -2.487199      0.590079
  C      -4.066468     -1.058042      1.056336
  C      -5.337724     -0.475350      1.230731
  C      -5.439013      0.742395      1.885690
  N      -4.360206      1.385863      2.353746
  C      -3.108430      0.870667      2.119679
  C      -2.930101     -0.357571      1.460300
  C      -1.738972     -3.647621      3.395878
  C      -7.629415     -6.883665     13.374536
  C      -7.510110     -7.215440     11.900518
  O      -7.508452     -8.365608     11.469834
  N      -7.400424     -6.098772     11.092523
  C      -7.276423     -6.025216      9.697222
  C      -7.263684     -7.159265      8.859767
  C      -7.143023     -6.995322      7.484073
  C      -7.036192     -5.723822      6.935191
  F      -6.924553     -5.638270      5.583837
  C      -7.041481     -4.568879      7.733594
  C      -6.928405     -3.154242      7.252106
  O      -6.918850     -2.235366      8.068495
  C      -6.837896     -2.883040      5.756895
  C      -6.722425     -1.427107      5.407257
  C      -7.817880     -0.706772      4.911509
  C      -7.612563      0.622050      4.545693
  N      -6.445872      1.263730      4.647969
  C      -5.387479      0.593309      5.167186
  C      -5.506475     -0.767310      5.547120
  C      -7.163808     -4.758358      9.120315
  H     -10.768766      0.366508      5.642467
  H     -11.768024      0.762690      7.056949
  H     -11.870797      1.777893      5.588253
  H      -9.257545      0.450327      7.581415
  H      -7.090599      0.011152      8.208383
  H      -4.963974      0.845625      9.184838
  H      -6.498428      7.214222      8.067017
  H      -7.957843      6.216714      7.822363
  H      -8.215256      5.059810      5.714435
  H      -7.163329      3.665649      3.928803
  H      -4.239954      6.025202      7.145642
  H      -8.590264      4.044218      8.042919
  H       1.843286     -2.969734      6.862005
  H       0.549252     -2.077724      7.717686
  H       0.527303     -3.864895      7.649726
  H       0.875812     -4.571411      5.196392
  H       1.324346     -5.059511      2.901896
  H       0.347189     -5.410983      0.626675
  H      -3.123582     -2.598522     -0.133354
  H      -4.877879     -2.836326      0.140700
  H      -6.236745     -0.992371      0.899059
  H      -6.403984      1.204700      2.087315
  H      -1.933040     -0.784729      1.348564
  H      -2.346275     -3.177336      4.165643
  H      -7.748403     -7.814504     13.936889
  H      -6.729679     -6.359392     13.729901
  H      -8.494915     -6.231369     13.562920
  H      -7.411242     -5.201208     11.570336
  H      -7.349772     -8.150241      9.297216
  H      -7.133226     -7.860207      6.820167
  H      -7.719299     -3.335549      5.275580
  H      -5.977402     -3.443872      5.356855
  H      -8.794841     -1.176227      4.785550
  H      -8.441061      1.209730      4.132618
  H      -4.640996     -1.326418      5.901920
  H      -7.168611     -3.860119      9.741881
  N      -3.454527      4.239090      2.208635
  H      -4.302320      4.151464      1.642537
  H      -2.658228      4.064823      1.590587
  H      -3.401253      5.205257      2.542226
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.401648252621
  N      -3.127333      4.436258      5.063395
  Mo     -3.523892      2.741886      3.936253
  N      -4.192511      1.269787      5.272019
  C      -3.200456      0.663263      6.153165
  C      -2.162097      1.709099      6.465656
  N      -1.669255      2.301852      5.185876
  C      -0.968607      3.597304      5.446556
  C      -1.981396      4.631988      5.917651
  C      -0.739578      1.325018      4.517632
  C      -0.837333      1.462768      3.003897
  N      -2.226353      1.701069      2.708874
  H      -1.549698      5.642783      5.814948
  H      -2.232828      4.501284      6.986102
  H      -0.520178      3.917455      4.495242
  H      -0.159703      3.440868      6.178467
  H      -0.450475      0.553062      2.517830
  H      -0.228598      2.309146      2.641061
  H      -1.049033      0.315191      4.811117
  H       0.282635      1.489229      4.893770
  H      -3.667153      0.338363      7.098674
  H      -2.733690     -0.233506      5.708265
  H      -2.619866      2.508998      7.058853
  H      -1.310768      1.292052      7.028264
  C     -11.161350      1.156323      6.276625
  C     -10.070344      2.076972      6.785149
  O     -10.038791      3.281460      6.530890
  N      -9.126692      1.438791      7.559660
  C      -7.941969      1.971735      8.097289
  C      -6.910812      1.075184      8.419915
  C      -5.715731      1.545749      8.951412
  C      -5.547786      2.909610      9.157747
  F      -4.339541      3.343710      9.600402
  C      -6.556835      3.831381      8.851415
  C      -6.349661      5.305528      9.019305
  O      -5.759341      5.779700      9.976133
  C      -6.844782      6.193826      7.860759
  C      -6.292664      5.633014      6.577197
  C      -7.129136      5.008288      5.632617
  C      -6.560319      4.224984      4.638394
  N      -5.232205      4.088345      4.523240
  C      -4.405600      4.783178      5.366057
  C      -4.907852      5.564875      6.414787
  C      -7.758874      3.340714      8.317551
  C       0.654962     -2.934091      7.131655
  C      -0.148948     -2.845423      5.852338
  O      -0.948505     -1.935083      5.623563
  N       0.092978     -3.869778      4.966676
  C      -0.458724     -4.029693      3.678038
  C       0.326860     -4.642303      2.687410
  C      -0.173339     -4.828529      1.402648
  C      -1.451257     -4.372275      1.105717
  F      -1.925506     -4.571534     -0.151633
  C      -2.268593     -3.773196      2.069938
  C      -3.665670     -3.304009      1.801960
  O      -4.550415     -3.482184      2.625871
  C      -3.922374     -2.470993      0.536205
  C      -4.056964     -1.046741      1.016166
  C      -5.330911     -0.474031      1.201503
  C      -5.437329      0.735451      1.870528
  N      -4.360377      1.380618      2.341407
  C      -3.106153      0.876307      2.096467
  C      -2.923011     -0.343939      1.423532
  C      -1.760757     -3.626236      3.369898
  C      -7.709892     -6.854377     13.391233
  C      -7.559951     -7.196546     11.922346
  O      -7.536308     -8.350015     11.501219
  N      -7.449638     -6.084929     11.107455
  C      -7.301889     -6.020814      9.713969
  C      -7.264168     -7.161056      8.885761
  C      -7.121174     -7.006626      7.510949
  C      -7.016440     -5.738443      6.954250
  F      -6.882086     -5.661957      5.604387
  C      -7.046227     -4.577559      7.743574
  C      -6.937889     -3.166087      7.252566
  O      -6.953912     -2.240392      8.061144
  C      -6.817942     -2.905622      5.757229
  C      -6.704509     -1.451161      5.401135
  C      -7.802133     -0.734120      4.905482
  C      -7.601631      0.594743      4.538117
  N      -6.436430      1.240147      4.638638
  C      -5.375206      0.571924      5.156311
  C      -5.489343     -0.788805      5.537375
  C      -7.190952     -4.757333      9.129301
  H     -10.733298      0.328358      5.691920
  H     -11.722116      0.718164      7.115392
  H     -11.847023      1.731137      5.646992
  H      -9.197376      0.425140      7.606084
  H      -7.030518      0.006198      8.228269
  H      -4.904490      0.858093      9.191209
  H      -6.486603      7.210683      8.067699
  H      -7.944591      6.208237      7.836545
  H      -8.212870      5.045008      5.732903
  H      -7.169597      3.644511      3.948114
  H      -4.231285      6.022705      7.137799
  H      -8.561511      4.026754      8.064467
  H       1.734242     -2.919301      6.918769
  H       0.401198     -2.083819      7.771790
  H       0.433716     -3.868633      7.667736
  H       0.843656     -4.511592      5.208359
  H       1.339033     -4.974276      2.927136
  H       0.416789     -5.320667      0.629623
  H      -3.099265     -2.572114     -0.179571
  H      -4.855898     -2.818393      0.074156
  H      -6.228345     -0.993030      0.868597
  H      -6.404312      1.189078      2.081880
  H      -1.924142     -0.764067      1.302373
  H      -2.395374     -3.177248      4.130037
  H      -7.830613     -7.781894     13.958712
  H      -6.821740     -6.318997     13.758995
  H      -8.584667     -6.208735     13.558495
  H      -7.480253     -5.183820     11.577689
  H      -7.348702     -8.149356      9.329593
  H      -7.092056     -7.876405      6.854058
  H      -7.687657     -3.366240      5.262221
  H      -5.947469     -3.465334      5.378155
  H      -8.778047     -1.206087      4.781235
  H      -8.432872      1.179089      4.125951
  H      -4.621210     -1.345128      5.889960
  H      -7.214699     -3.854418      9.743588
  N      -3.484673      4.237185      2.203403
  H      -4.339835      4.151698      1.648255
  H      -2.696377      4.063657      1.574906
  H      -3.426203      5.202308      2.539011
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.402007077751
  N      -3.132751      4.428853      5.058081
  Mo     -3.530308      2.735498      3.930268
  N      -4.185824      1.254564      5.260254
  C      -3.190997      0.650997      6.141527
  C      -2.157224      1.701425      6.454313
  N      -1.669939      2.297834      5.174077
  C      -0.970712      3.594281      5.433684
  C      -1.983688      4.626973      5.908135
  C      -0.741052      1.324817      4.499598
  C      -0.837115      1.474804      2.987014
  N      -2.227456      1.710808      2.693228
  H      -1.554153      5.638558      5.804370
  H      -2.231127      4.495657      6.977396
  H      -0.525073      3.915757      4.481510
  H      -0.159733      3.438169      6.163335
  H      -0.446355      0.570664      2.493928
  H      -0.230676      2.325988      2.632473
  H      -1.052545      0.313435      4.785285
  H       0.280914      1.485502      4.878429
  H      -3.656413      0.325037      7.087473
  H      -2.720075     -0.244301      5.699337
  H      -2.616863      2.499260      7.049003
  H      -1.302977      1.287559      7.014932
  C     -11.103227      1.091845      6.316898
  C     -10.023534      2.028238      6.820391
  O     -10.013740      3.233966      6.570117
  N      -9.064197      1.402600      7.585583
  C      -7.887038      1.952714      8.121430
  C      -6.845174      1.069801      8.446286
  C      -5.655380      1.555760      8.975337
  C      -5.503398      2.922073      9.177987
  F      -4.300331      3.371246      9.618923
  C      -6.523830      3.830931      8.869755
  C      -6.332776      5.308441      9.031958
  O      -5.748282      5.793217      9.986843
  C      -6.838878      6.187170      7.870303
  C      -6.292370      5.622938      6.586182
  C      -7.132523      4.991948      5.648826
  C      -6.568201      4.206126      4.654587
  N      -5.240097      4.071805      4.533640
  C      -4.409955      4.773306      5.367747
  C      -4.908427      5.558525      6.416164
  C      -7.720368      3.324909      8.337934
  C       0.549630     -2.937237      7.154257
  C      -0.231184     -2.840157      5.861017
  O      -1.046069     -1.942249      5.634792
  N       0.049402     -3.841793      4.961722
  C      -0.474078     -3.993707      3.660804
  C       0.341316     -4.583095      2.679890
  C      -0.129023     -4.762660      1.383215
  C      -1.408100     -4.324354      1.064310
  F      -1.853485     -4.518180     -0.204155
  C      -2.254136     -3.748997      2.017694
  C      -3.653253     -3.298080      1.730231
  O      -4.549509     -3.499832      2.535307
  C      -3.898597     -2.449157      0.472567
  C      -4.041153     -1.031991      0.972322
  C      -5.319008     -0.471126      1.165977
  C      -5.433852      0.728439      1.851483
  N      -4.360479      1.375334      2.329740
  C      -3.102774      0.883500      2.076798
  C      -2.911716     -0.327344      1.389127
  C      -1.775357     -3.606716      3.329440
  C      -7.802115     -6.809434     13.415624
  C      -7.619915     -7.164446     11.953394
  O      -7.572096     -8.321679     11.544790
  N      -7.509035     -6.059624     11.129413
  C      -7.335199     -6.007505      9.738345
  C      -7.270448     -7.155212      8.922268
  C      -7.102557     -7.012700      7.548734
  C      -6.999432     -5.748893      6.981988
  F      -6.839566     -5.683835      5.634274
  C      -7.055873     -4.580924      7.759332
  C      -6.951551     -3.173374      7.256857
  O      -6.994355     -2.239846      8.055528
  C      -6.799926     -2.925077      5.762024
  C      -6.689366     -1.472845      5.397478
  C      -7.788797     -0.760557      4.898749
  C      -7.592698      0.567722      4.527067
  N      -6.429360      1.216871      4.626639
  C      -5.366347      0.553186      5.146203
  C      -5.475884     -0.807003      5.530580
  C      -7.225531     -4.748660      9.143570
  H     -10.667270      0.266999      5.733644
  H     -11.656120      0.649456      7.158745
  H     -11.797902      1.656459      5.687825
  H      -9.116744      0.387568      7.627083
  H      -6.954189     -0.001205      8.258775
  H      -4.836408      0.877683      9.216315
  H      -6.485083      7.206972      8.070411
  H      -7.938967      6.196159      7.852637
  H      -8.215886      5.025898      5.754804
  H      -7.180357      3.620840      3.971008
  H      -4.229480      6.021727      7.133505
  H      -8.531091      4.000660      8.082671
  H       1.632445     -2.897710      6.963345
  H       0.266998     -2.104296      7.805040
  H       0.336548     -3.885608      7.668984
  H       0.809259     -4.471311      5.207343
  H       1.353490     -4.902597      2.936193
  H       0.484698     -5.237259      0.617569
  H      -3.067920     -2.537568     -0.236198
  H      -4.826766     -2.792247     -0.002946
  H      -6.213061     -0.991896      0.826741
  H      -6.403778      1.172268      2.070112
  H      -1.910464     -0.739485      1.260849
  H      -2.434440     -3.175860      4.079210
  H      -7.924313     -7.732691     13.989749
  H      -6.926696     -6.261437     13.795221
  H      -8.686328     -6.171142     13.559901
  H      -7.561033     -5.154363     11.589696
  H      -7.353882     -8.139906      9.374301
  H      -7.052435     -7.888374      6.901025
  H      -7.656277     -3.395650      5.252921
  H      -5.918476     -3.482996      5.406541
  H      -8.763103     -1.236037      4.775957
  H      -8.425955      1.147665      4.112996
  H      -4.605162     -1.359309      5.883077
  H      -7.269756     -3.840129      9.748374
  N      -3.518867      4.236208      2.200607
  H      -4.382310      4.152548      1.657913
  H      -2.739788      4.063731      1.560430
  H      -3.455054      5.200117      2.538644
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.402382824947
  N      -3.142093      4.419591      5.058808
  Mo     -3.537830      2.727735      3.929307
  N      -4.182547      1.235997      5.250182
  C      -3.188012      0.636100      6.134933
  C      -2.159894      1.691613      6.450901
  N      -1.675558      2.292397      5.171475
  C      -0.977975      3.589657      5.432137
  C      -1.992401      4.620079      5.907863
  C      -0.745823      1.323726      4.492496
  C      -0.835332      1.488131      2.980969
  N      -2.225814      1.722970      2.683158
  H      -1.565133      5.632680      5.804919
  H      -2.239008      4.487266      6.977101
  H      -0.532730      3.912751      4.480369
  H      -0.166730      3.433538      6.161456
  H      -0.439174      0.590006      2.481405
  H      -0.229852      2.344356      2.637964
  H      -1.060613      0.310702      4.767747
  H       0.274867      1.479439      4.877243
  H      -3.655315      0.309139      7.079766
  H      -2.711460     -0.257969      5.697379
  H      -2.622941      2.486873      7.046579
  H      -1.303490      1.281441      7.011087
  C     -11.045986      1.005676      6.379930
  C      -9.978053      1.961147      6.872196
  O      -9.999454      3.168921      6.632605
  N      -8.994018      1.350769      7.617852
  C      -7.824843      1.922408      8.147230
  C      -6.767085      1.057424      8.467661
  C      -5.583026      1.562609      8.991106
  C      -5.452343      2.931235      9.193863
  F      -4.255332      3.400030      9.630399
  C      -6.489127      3.823031      8.889236
  C      -6.320661      5.304255      9.047640
  O      -5.742220      5.800723      9.999946
  C      -6.841005      6.172460      7.883403
  C      -6.299078      5.607488      6.597924
  C      -7.141178      4.970804      5.666085
  C      -6.579465      4.183751      4.671911
  N      -5.251212      4.051745      4.547001
  C      -4.419155      4.760087      5.373830
  C      -4.915886      5.548187      6.421383
  C      -7.679602      3.297688      8.362534
  C       0.489332     -2.943040      7.142354
  C      -0.277178     -2.837105      5.840983
  O      -1.107220     -1.950915      5.621541
  N       0.035671     -3.815075      4.927369
  C      -0.467831     -3.958783      3.618077
  C       0.371867     -4.522520      2.642322
  C      -0.075236     -4.693702      1.336614
  C      -1.356947     -4.273904      1.003079
  F      -1.780192     -4.457567     -0.274166
  C      -2.226506     -3.725826      1.950575
  C      -3.628319     -3.291901      1.650274
  O      -4.533362     -3.521733      2.437035
  C      -3.865839     -2.422658      0.404793
  C      -4.017370     -1.014019      0.927272
  C      -5.299725     -0.466391      1.127707
  C      -5.424957      0.721992      1.830973
  N      -4.356669      1.370219      2.319644
  C      -3.094776      0.892557      2.060690
  C      -2.893773     -0.307465      1.356859
  C      -1.770420     -3.589866      3.271298
  C      -7.932401     -6.730019     13.450926
  C      -7.709720     -7.104574     11.999157
  O      -7.632882     -8.266956     11.610128
  N      -7.597390     -6.010807     11.160749
  C      -7.390436     -5.977177      9.773575
  C      -7.292452     -7.135882      8.976624
  C      -7.092501     -7.011778      7.605367
  C      -6.989894     -5.755251      7.022694
  F      -6.797113     -5.707735      5.678516
  C      -7.079107     -4.576864      7.780920
  C      -6.977632     -3.176084      7.260188
  O      -7.054243     -2.230814      8.042707
  C      -6.785129     -2.946874      5.766625
  C      -6.676920     -1.498317      5.388759
  C      -7.776376     -0.792439      4.880420
  C      -7.583297      0.534628      4.502824
  N      -6.422780      1.188285      4.605951
  C      -5.359871      0.530781      5.132994
  C      -5.466089     -0.828539      5.521810
  C      -7.281018     -4.726028      9.162822
  H     -10.603641      0.187017      5.792932
  H     -11.582233      0.555201      7.228330
  H     -11.756986      1.558336      5.758424
  H      -9.021540      0.334245      7.649384
  H      -6.860874     -0.015403      8.282072
  H      -4.753696      0.895754      9.227404
  H      -6.494100      7.195946      8.077017
  H      -7.941300      6.173560      7.873522
  H      -8.224302      5.000991      5.776487
  H      -7.193418      3.593722      3.994090
  H      -4.235842      6.016952      7.134094
  H      -8.502307      3.959901      8.110017
  H       1.573704     -2.880747      6.966587
  H       0.183770     -2.127180      7.804393
  H       0.287005     -3.903935      7.637874
  H       0.806923     -4.431075      5.172247
  H       1.385654     -4.828410      2.908840
  H       0.558392     -5.147999      0.574815
  H      -3.028637     -2.495511     -0.298332
  H      -4.788994     -2.760498     -0.083823
  H      -6.189534     -0.988585      0.779545
  H      -6.398376      1.155123      2.055633
  H      -1.889685     -0.710846      1.223055
  H      -2.450725     -3.179027      4.013358
  H      -8.057067     -7.646192     14.035828
  H      -7.073204     -6.165510     13.843265
  H      -8.827518     -6.100775     13.564454
  H      -7.675497     -5.099576     11.605319
  H      -7.375633     -8.114641      9.441471
  H      -7.016482     -7.896219      6.972271
  H      -7.623462     -3.431092      5.240279
  H      -5.890052     -3.502749      5.443629
  H      -8.748206     -1.272225      4.755668
  H      -8.416814      1.109214      4.081971
  H      -4.593812     -1.376401      5.877782
  H      -7.350337     -3.809258      9.752641
  N      -3.556084      4.234769      2.203494
  H      -4.427486      4.152119      1.673398
  H      -2.786004      4.065988      1.551543
  H      -3.488572      5.196847      2.545947
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.402814938671
  N      -3.154122      4.407923      5.064021
  Mo     -3.546494      2.720931      3.927576
  N      -4.184060      1.216022      5.233242
  C      -3.193532      0.618966      6.124086
  C      -2.169977      1.677837      6.446630
  N      -1.684793      2.284955      5.170405
  C      -0.988280      3.581946      5.436713
  C      -2.005097      4.609173      5.913945
  C      -0.753195      1.321708      4.487569
  C      -0.832645      1.505712      2.977472
  N      -2.221949      1.740485      2.671200
  H      -1.580452      5.623163      5.813957
  H      -2.253241      4.473173      6.982402
  H      -0.541349      3.908783      4.487143
  H      -0.178532      3.423420      6.167046
  H      -0.430011      0.615325      2.469327
  H      -0.227463      2.368135      2.650915
  H      -1.071412      0.305984      4.747256
  H       0.265597      1.470344      4.880283
  H      -3.665299      0.292231      7.066870
  H      -2.712120     -0.274868      5.692200
  H      -2.637323      2.469615      7.043781
  H      -1.313025      1.270036      7.007841
  C     -10.982999      0.898340      6.450644
  C      -9.927272      1.874055      6.929007
  O      -9.981015      3.082826      6.699609
  N      -8.917553      1.281533      7.653854
  C      -7.758664      1.876750      8.177992
  C      -6.684852      1.031222      8.496731
  C      -5.508559      1.557219      9.016897
  C      -5.401147      2.928063      9.218653
  F      -4.211801      3.418058      9.653184
  C      -6.454222      3.800610      8.914973
  C      -6.310646      5.284892      9.070799
  O      -5.740801      5.791737     10.022481
  C      -6.847549      6.144014      7.906452
  C      -6.309863      5.582625      6.617357
  C      -7.153033      4.942447      5.689117
  C      -6.593408      4.158093      4.692029
  N      -5.264875      4.029437      4.563076
  C      -4.431784      4.742772      5.385213
  C      -4.927572      5.530331      6.434078
  C      -7.636735      3.254779      8.391194
  C       0.434031     -2.960241      7.118032
  C      -0.309807     -2.841931      5.804472
  O      -1.150109     -1.964703      5.586044
  N       0.034174     -3.797520      4.879318
  C      -0.447324     -3.928082      3.560890
  C       0.414992     -4.465533      2.590060
  C      -0.008909     -4.624277      1.275104
  C      -1.291625     -4.218044      0.928119
  F      -1.694819     -4.387889     -0.357369
  C      -2.181799     -3.695486      1.870485
  C      -3.585663     -3.277742      1.556065
  O      -4.497675     -3.534154      2.325437
  C      -3.817383     -2.387781      0.324496
  C      -3.981140     -0.989415      0.871276
  C      -5.269765     -0.457582      1.075230
  C      -5.409435      0.718070      1.797448
  N      -4.348943      1.368387      2.300650
  C      -3.081844      0.907764      2.038460
  C      -2.866646     -0.279566      1.317604
  C      -1.749041     -3.571428      3.199942
  C      -8.066504     -6.618039     13.498082
  C      -7.805923     -7.016590     12.059059
  O      -7.698465     -8.184483     11.694894
  N      -7.695703     -5.937448     11.201683
  C      -7.456961     -5.926992      9.819256
  C      -7.325273     -7.098853      9.046790
  C      -7.093998     -6.997860      7.678401
  C      -6.993033     -5.751065      7.075000
  F      -6.767999     -5.725320      5.735234
  C      -7.115684     -4.560350      7.808432
  C      -7.017092     -3.168953      7.264025
  O      -7.129032     -2.209485      8.024996
  C      -6.781584     -2.964726      5.772582
  C      -6.674177     -1.521726      5.374903
  C      -7.772153     -0.822686      4.853104
  C      -7.578705      0.501839      4.465883
  N      -6.420389      1.158313      4.572835
  C      -5.359208      0.508450      5.110291
  C      -5.465545     -0.849472      5.506293
  C      -7.349261     -4.686227      9.187621
  H     -10.534927      0.083748      5.862642
  H     -11.502377      0.443149      7.307066
  H     -11.709993      1.436969      5.835218
  H      -8.918585      0.264193      7.675608
  H      -6.762621     -0.043001      8.312814
  H      -4.668878      0.902996      9.251420
  H      -6.509643      7.171391      8.095651
  H      -7.947891      6.134725      7.905073
  H      -8.235913      4.967431      5.804215
  H      -7.208244      3.564915      4.017822
  H      -4.246626      6.003094      7.143319
  H      -8.471464      3.902140      8.139231
  H       1.520762     -2.881515      6.964733
  H       0.105846     -2.159653      7.787882
  H       0.234417     -3.931910      7.593308
  H       0.812530     -4.404003      5.126071
  H       1.429385     -4.760712      2.866354
  H       0.643153     -5.057632      0.516635
  H      -2.974334     -2.443638     -0.373386
  H      -4.735626     -2.720418     -0.176617
  H      -6.152942     -0.982367      0.714280
  H      -6.387669      1.138159      2.025748
  H      -1.858579     -0.672189      1.181419
  H      -2.448060     -3.178792      3.934601
  H      -8.190567     -7.524975     14.097391
  H      -7.224195     -6.033790     13.898145
  H      -8.972739     -6.000011     13.580791
  H      -7.800506     -5.019380     11.626268
  H      -7.407178     -8.069779      9.528045
  H      -6.991768     -7.892858      7.064133
  H      -7.600173     -3.465454      5.230562
  H      -5.872561     -3.518289      5.487069
  H      -8.741995     -1.305880      4.726699
  H      -8.410597      1.071719      4.035573
  H      -4.592963     -1.393710      5.867601
  H      -7.443975     -3.759604      9.758153
  N      -3.593459      4.236922      2.209789
  H      -4.472055      4.155341      1.691389
  H      -2.831783      4.074794      1.546363
  H      -3.523920      5.196240      2.559530
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.403405459513
  N      -3.173180      4.395380      5.081740
  Mo     -3.556758      2.718231      3.929825
  N      -4.191227      1.194172      5.209302
  C      -3.210825      0.600346      6.111075
  C      -2.192285      1.661941      6.446706
  N      -1.701064      2.279352      5.177548
  C      -1.006136      3.575144      5.456924
  C      -2.028017      4.596220      5.936293
  C      -0.764453      1.324531      4.492380
  C      -0.827213      1.534433      2.984523
  N      -2.212577      1.771800      2.661812
  H      -1.607893      5.612813      5.843792
  H      -2.281936      4.452984      7.002441
  H      -0.554531      3.909621      4.512527
  H      -0.200442      3.411538      6.190376
  H      -0.416407      0.653252      2.466710
  H      -0.220771      2.403733      2.680451
  H      -1.085782      0.304832      4.728679
  H       0.251070      1.463175      4.896805
  H      -3.692066      0.273581      7.048925
  H      -2.723174     -0.293200      5.685993
  H      -2.667168      2.447615      7.046155
  H      -1.336485      1.256205      7.011254
  C     -10.890414      0.731368      6.516797
  C      -9.855036      1.732696      6.986406
  O      -9.954170      2.943016      6.781265
  N      -8.810021      1.162337      7.677139
  C      -7.667831      1.787656      8.200549
  C      -6.570768      0.968546      8.510351
  C      -5.407085      1.520539      9.031762
  C      -5.334110      2.892248      9.243205
  F      -4.156594      3.410561      9.679279
  C      -6.410125      3.737772      8.947403
  C      -6.304221      5.223691      9.112824
  O      -5.743881      5.735670     10.067018
  C      -6.865193      6.080123      7.956787
  C      -6.331473      5.537688      6.656746
  C      -7.173224      4.899246      5.726973
  C      -6.613234      4.126341      4.721188
  N      -5.284225      4.003945      4.587892
  C      -4.452764      4.719417      5.410565
  C      -4.950208      5.498890      6.464985
  C      -7.580287      3.166393      8.422803
  C       0.402635     -2.978912      7.066822
  C      -0.313629     -2.847487      5.739421
  O      -1.150927     -1.969470      5.512561
  N       0.049152     -3.791152      4.809867
  C      -0.415810     -3.905847      3.484488
  C       0.459455     -4.423371      2.515102
  C       0.051379     -4.566053      1.192985
  C      -1.230279     -4.161009      0.840046
  F      -1.623347     -4.311679     -0.451074
  C      -2.130805     -3.655736      1.782212
  C      -3.534237     -3.243873      1.454603
  O      -4.452704     -3.521066      2.208561
  C      -3.758400     -2.333683      0.237483
  C      -3.931817     -0.946213      0.807432
  C      -5.227483     -0.429489      1.009984
  C      -5.383653      0.731589      1.752248
  N      -4.333135      1.381355      2.274810
  C      -3.060618      0.938972      2.013190
  C      -2.828496     -0.234167      1.274739
  C      -1.715251     -3.550029      3.117627
  C      -8.219565     -6.430361     13.565514
  C      -7.921312     -6.865036     12.144451
  O      -7.779587     -8.039971     11.817365
  N      -7.817796     -5.809509     11.257366
  C      -7.545896     -5.834349      9.881449
  C      -7.376772     -7.025178      9.146046
  C      -7.111988     -6.959522      7.781636
  C      -7.013872     -5.728761      7.145770
  F      -6.754548     -5.736332      5.812044
  C      -7.173822     -4.520310      7.841162
  C      -7.077966     -3.144647      7.260158
  O      -7.231488     -2.164779      7.987675
  C      -6.791355     -2.979094      5.772388
  C      -6.681599     -1.545481      5.342590
  C      -7.773313     -0.855942      4.794032
  C      -7.573064      0.463846      4.392318
  N      -6.418022      1.122583      4.511499
  C      -5.363404      0.484497      5.070550
  C      -5.476089     -0.871805      5.476748
  C      -7.441659     -4.610692      9.217149
  H     -10.431951     -0.070650      5.920193
  H     -11.385327      0.261009      7.379553
  H     -11.640139      1.253694      5.914543
  H      -8.773017      0.144989      7.676795
  H      -6.624561     -0.104858      8.318116
  H      -4.553326      0.882252      9.258777
  H      -6.542183      7.111718      8.149457
  H      -7.965144      6.053414      7.967010
  H      -8.255825      4.914495      5.847452
  H      -7.226653      3.532668      4.046156
  H      -4.269166      5.972623      7.173590
  H      -8.432234      3.793400      8.176679
  H       1.492700     -2.901846      6.938808
  H       0.062176     -2.183185      7.736347
  H       0.189579     -3.954517      7.528091
  H       0.827201     -4.396783      5.060385
  H       1.473555     -4.715393      2.795965
  H       0.714479     -4.982593      0.434692
  H      -2.910727     -2.377244     -0.455836
  H      -4.673975     -2.656596     -0.274804
  H      -6.102307     -0.956363      0.632141
  H      -6.367280      1.137759      1.982321
  H      -1.816013     -0.616525      1.140982
  H      -2.425078     -3.169853      3.848448
  H      -8.339052     -7.322161     14.188071
  H      -7.396024     -5.819602     13.965140
  H      -9.138274     -5.827265     13.613232
  H      -7.951797     -4.881969     11.652073
  H      -7.456063     -7.983419      9.652525
  H      -6.980850     -7.869915      7.196179
  H      -7.584977     -3.503052      5.215351
  H      -5.866076     -3.529052      5.537168
  H      -8.740107     -1.342764      4.659511
  H      -8.397830      1.028573      3.941849
  H      -4.607086     -1.413811      5.850914
  H      -7.564572     -3.669915      9.758290
  N      -3.637355      4.247758      2.225733
  H      -4.522070      4.164235      1.718229
  H      -2.882758      4.101006      1.550718
  H      -3.571878      5.202402      2.588916
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.403983662366
  N      -3.193875      4.380733      5.104001
  Mo     -3.567286      2.715128      3.934293
  N      -4.198697      1.170578      5.184607
  C      -3.229726      0.579447      6.097671
  C      -2.216393      1.643394      6.448085
  N      -1.718522      2.272505      5.187120
  C      -1.025504      3.566775      5.481585
  C      -2.053141      4.580641      5.963872
  C      -0.776363      1.327139      4.499398
  C      -0.821689      1.564722      2.994644
  N      -2.202414      1.805748      2.654508
  H      -1.638206      5.600144      5.880230
  H      -2.313461      4.428721      7.027272
  H      -0.568919      3.910241      4.543151
  H      -0.224213      3.397268      6.218255
  H      -0.402445      0.693366      2.466752
  H      -0.214074      2.440775      2.714457
  H      -1.100221      0.303546      4.710322
  H       0.235625      1.454967      4.915738
  H      -3.721252      0.252056      7.029750
  H      -2.735787     -0.313608      5.679052
  H      -2.699419      2.422020      7.050398
  H      -1.361992      1.239433      7.016095
  C     -10.792769      0.556141      6.574117
  C      -9.779560      1.582346      7.038152
  O      -9.924949      2.792645      6.862114
  N      -8.699543      1.035234      7.691624
  C      -7.575610      1.689164      8.217170
  C      -6.455752      0.896680      8.515992
  C      -5.305792      1.473004      9.041309
  C      -5.267722      2.844068      9.266955
  F      -4.103150      3.389761      9.707045
  C      -6.366130      3.662162      8.980991
  C      -6.299523      5.148108      9.160730
  O      -5.749065      5.662509     10.118982
  C      -6.885362      6.003756      8.015377
  C      -6.355575      5.484577      6.702837
  C      -7.195294      4.849429      5.770142
  C      -6.634367      4.090538      4.754172
  N      -5.304843      3.975397      4.616228
  C      -4.475685      4.692200      5.440955
  C      -4.975474      5.461140      6.502273
  C      -7.522942      3.066740      8.453075
  C       0.377070     -2.997570      7.008431
  C      -0.310602     -2.852630      5.667620
  O      -1.141414     -1.971155      5.430616
  N       0.067637     -3.787018      4.735420
  C      -0.382389     -3.885105      3.403995
  C       0.503174     -4.384361      2.435211
  C       0.108747     -4.509986      1.106805
  C      -1.171464     -4.103003      0.750138
  F      -1.557158     -4.233156     -0.545605
  C      -2.079576     -3.612978      1.693420
  C      -3.481909     -3.204061      1.353533
  O      -4.406189     -3.500325      2.092761
  C      -3.698873     -2.273914      0.151430
  C      -3.881035     -0.897836      0.744286
  C      -5.183635     -0.395976      0.944796
  C      -5.356305      0.749617      1.707220
  N      -4.315987      1.397744      2.249590
  C      -3.038291      0.973811      1.989005
  C      -2.789163     -0.184396      1.232923
  C      -1.679300     -3.527271      3.033607
  C      -8.370033     -6.219194     13.633929
  C      -8.036256     -6.693094     12.233550
  O      -7.861224     -7.874043     11.947901
  N      -7.940201     -5.665214     11.313761
  C      -7.636483     -5.728621      9.945993
  C      -7.431169     -6.938777      9.252378
  C      -7.133944     -6.911758      7.893450
  C      -7.038455     -5.699931      7.221860
  F      -6.746021     -5.743880      5.895777
  C      -7.234473     -4.473566      7.874342
  C      -7.140622     -3.116553      7.253259
  O      -7.335047     -2.115911      7.942460
  C      -6.802934     -2.992785      5.771651
  C      -6.689912     -1.570212      5.307324
  C      -7.774110     -0.890940      4.730019
  C      -7.565514      0.423494      4.313140
  N      -6.414155      1.084419      4.445901
  C      -5.367370      0.458956      5.028078
  C      -5.487709     -0.895580      5.444684
  C      -7.535608     -4.525140      9.245752
  H     -10.323658     -0.231009      5.966750
  H     -11.262077      0.068531      7.441652
  H     -11.565267      1.062253      5.986784
  H      -8.623752      0.019884      7.664938
  H      -6.485335     -0.174441      8.311613
  H      -4.438625      0.849943      9.259048
  H      -6.578620      7.039257      8.214029
  H      -7.984424      5.957943      8.037453
  H      -8.277497      4.853625      5.896086
  H      -7.245793      3.497186      4.077075
  H      -4.294598      5.934982      7.211084
  H      -8.391746      3.673268      8.214288
  H       1.470190     -2.926847      6.905930
  H       0.027276     -2.204115      7.675838
  H       0.146870     -3.975353      7.456770
  H       0.843528     -4.394081      4.989878
  H       1.516816     -4.675168      2.719144
  H       0.780833     -4.910788      0.347984
  H      -2.847314     -2.306252     -0.537901
  H      -4.612564     -2.585948     -0.370967
  H      -6.049814     -0.924394      0.549614
  H      -6.345260      1.141569      1.938999
  H      -1.772381     -0.556766      1.102275
  H      -2.397762     -3.158068      3.761537
  H      -8.484277     -7.093092     14.282371
  H      -7.565079     -5.580904     14.028455
  H      -9.300352     -5.632400     13.646798
  H      -8.102418     -4.728599     11.674988
  H      -7.507909     -7.882066      9.786573
  H      -6.974923     -7.837898      7.340526
  H      -7.570406     -3.541798      5.202234
  H      -5.862878     -3.537244      5.588884
  H      -8.737574     -1.381365      4.586447
  H      -8.381773      0.982878      3.840882
  H      -4.623163     -1.435687      5.832843
  H      -7.685742     -3.570017      9.753774
  N      -3.682988      4.259045      2.245855
  H      -4.573390      4.172500      1.749031
  H      -2.935386      4.130048      1.559505
  H      -3.623044      5.208290      2.623981
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.404578510023
  N      -3.215177      4.353739      5.133177
  Mo     -3.579916      2.703538      3.940917
  N      -4.209614      1.136083      5.158990
  C      -3.251708      0.541805      6.078914
  C      -2.245462      1.606264      6.450331
  N      -1.738730      2.250765      5.201085
  C      -1.047188      3.541612      5.514930
  C      -2.079242      4.549785      5.999794
  C      -0.790697      1.316980      4.507877
  C      -0.818255      1.586593      3.007117
  N      -2.194295      1.832031      2.651355
  H      -1.667321      5.571323      5.926793
  H      -2.346671      4.388130      7.060046
  H      -0.583432      3.895171      4.583970
  H      -0.251582      3.363650      6.255614
  H      -0.390145      0.727191      2.466601
  H      -0.209856      2.470012      2.753447
  H      -1.118337      0.289685      4.691732
  H       0.217196      1.432917      4.937229
  H      -3.754818      0.206895      7.001951
  H      -2.750616     -0.347540      5.660728
  H      -2.737655      2.376176      7.056850
  H      -1.394321      1.200698      7.022112
  C     -10.756749      0.411979      6.709506
  C      -9.746503      1.454948      7.141829
  O      -9.930280      2.664063      6.996731
  N      -8.623783      0.926361      7.735563
  C      -7.502410      1.600821      8.239425
  C      -6.360435      0.828410      8.503506
  C      -5.211907      1.419447      9.014465
  C      -5.195880      2.788318      9.261637
  F      -4.035218      3.352527      9.691653
  C      -6.316282      3.586116      9.006387
  C      -6.283842      5.070433      9.205415
  O      -5.737192      5.585884     10.165087
  C      -6.903374      5.922868      8.074916
  C      -6.379665      5.425252      6.751111
  C      -7.218529      4.793601      5.816591
  C      -6.656217      4.048833      4.790043
  N      -5.326385      3.939460      4.647447
  C      -4.498974      4.656084      5.474814
  C      -5.000690      5.415211      6.541735
  C      -7.470712      2.975426      8.490457
  C       0.351703     -3.019297      6.945244
  C      -0.306840     -2.859173      5.591876
  O      -1.146113     -1.986299      5.352130
  N       0.102189     -3.771741      4.651208
  C      -0.327622     -3.852314      3.312288
  C       0.575792     -4.323455      2.346436
  C       0.200992     -4.429419      1.010227
  C      -1.079043     -4.028667      0.644916
  F      -1.449064     -4.136102     -0.657593
  C      -2.002808     -3.565426      1.586556
  C      -3.405370     -3.165359      1.235169
  O      -4.333100     -3.480619      1.962006
  C      -3.619993     -2.212698      0.051943
  C      -3.822516     -0.852628      0.673187
  C      -5.133994     -0.372740      0.872026
  C      -5.328826      0.752914      1.658858
  N      -4.301941      1.402484      2.224106
  C      -3.016742      1.003186      1.964872
  C      -2.745776     -0.135684      1.187548
  C      -1.623264     -3.502023      2.932839
  C      -8.534759     -5.968409     13.692419
  C      -8.158323     -6.491234     12.320621
  O      -7.943820     -7.677294     12.088919
  N      -8.069621     -5.500475     11.360254
  C      -7.727465     -5.611303     10.004854
  C      -7.475933     -6.842739      9.365565
  C      -7.139698     -6.862454      8.015739
  C      -7.049771     -5.676058      7.299636
  F      -6.716791     -5.764191      5.985433
  C      -7.291454     -4.430172      7.896719
  C      -7.202328     -3.097603      7.226034
  O      -7.450011     -2.074277      7.864116
  C      -6.805633     -3.020432      5.756297
  C      -6.691731     -1.608473      5.262387
  C      -7.772219     -0.936662      4.668649
  C      -7.561502      0.375548      4.245937
  N      -6.414495      1.040270      4.389554
  C      -5.372559      0.422386      4.984870
  C      -5.493763     -0.931873      5.403781
  C      -7.632711     -4.434635      9.259959
  H     -10.299560     -0.364080      6.079782
  H     -11.181778     -0.087841      7.592845
  H     -11.561670      0.907104      6.157359
  H      -8.522125     -0.085554      7.688238
  H      -6.377819     -0.239234      8.285664
  H      -4.333245      0.803416      9.204323
  H      -6.615583      6.963369      8.276224
  H      -8.000641      5.853780      8.113702
  H      -8.300215      4.788181      5.948061
  H      -7.266258      3.456046      4.111224
  H      -4.319795      5.888721      7.250822
  H      -8.355957      3.567386      8.275791
  H       1.446119     -2.935957      6.870514
  H      -0.021803     -2.240592      7.617156
  H       0.120577     -4.006915      7.371077
  H       0.882986     -4.371700      4.907802
  H       1.589394     -4.607626      2.637240
  H       0.887861     -4.807660      0.253124
  H      -2.762487     -2.223612     -0.630831
  H      -4.527356     -2.520058     -0.484159
  H      -5.988754     -0.904326      0.456784
  H      -6.325221      1.125079      1.892505
  H      -1.723102     -0.492530      1.058601
  H      -2.357165     -3.155012      3.656112
  H      -8.642063     -6.817423     14.374264
  H      -7.753556     -5.295182     14.076589
  H      -9.478847     -5.404703     13.662353
  H      -8.265403     -4.554687     11.678241
  H      -7.547485     -7.766091      9.934151
  H      -6.945047     -7.805884      7.505092
  H      -7.542305     -3.596645      5.173222
  H      -5.851073     -3.555568      5.631108
  H      -8.732546     -1.430113      4.519433
  H      -8.374064      0.931680      3.763228
  H      -4.630691     -1.470767      5.797880
  H      -7.817118     -3.463717      9.724773
  N      -3.719873      4.263042      2.269912
  H      -4.613022      4.175152      1.778622
  H      -2.975855      4.149382      1.576971
  H      -3.664925      5.207076      2.661691
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.404481239071
  N      -3.236609      4.339440      5.159475
  Mo     -3.589081      2.701806      3.948410
  N      -4.211214      1.114206      5.137047
  C      -3.262590      0.522696      6.066260
  C      -2.261496      1.589897      6.450437
  N      -1.752166      2.247957      5.208988
  C      -1.064821      3.538155      5.538287
  C      -2.104380      4.535138      6.030041
  C      -0.798398      1.325761      4.511325
  C      -0.812920      1.622599      3.015465
  N      -2.185055      1.870860      2.645624
  H      -1.700525      5.560611      5.967559
  H      -2.376037      4.361753      7.087338
  H      -0.599091      3.903290      4.613171
  H      -0.271677      3.354942      6.280041
  H      -0.376455      0.773770      2.464737
  H      -0.205739      2.512474      2.784188
  H      -1.124867      0.295085      4.670133
  H       0.206593      1.432492      4.949414
  H      -3.772671      0.186720      6.984582
  H      -2.756015     -0.365895      5.653386
  H      -2.761130      2.351381      7.061512
  H      -1.409701      1.186924      7.023166
  C     -10.621037      0.213212      6.694741
  C      -9.645773      1.281908      7.143775
  O      -9.875058      2.486736      7.030029
  N      -8.500358      0.781273      7.716159
  C      -7.407366      1.482636      8.242068
  C      -6.246545      0.738473      8.508702
  C      -5.119796      1.353053      9.040145
  C      -5.143582      2.719332      9.303720
  F      -4.003303      3.311351      9.752682
  C      -6.282602      3.488030      9.046161
  C      -6.290806      4.970003      9.263330
  O      -5.759346      5.483869     10.231920
  C      -6.928023      5.825604      8.143218
  C      -6.405496      5.357564      6.806514
  C      -7.240831      4.730766      5.866823
  C      -6.677014      4.004575      4.828528
  N      -5.346748      3.906613      4.680604
  C      -4.522877      4.624078      5.511842
  C      -5.027973      5.367438      6.589083
  C      -7.415847      2.853551      8.511857
  C       0.336919     -3.033761      6.880254
  C      -0.296894     -2.860383      5.516963
  O      -1.121606     -1.976892      5.266093
  N       0.116520     -3.770492      4.576515
  C      -0.304326     -3.834393      3.234316
  C       0.602441     -4.293347      2.266656
  C       0.234582     -4.382778      0.926877
  C      -1.043804     -3.974511      0.563527
  F      -1.413771     -4.062343     -0.740665
  C      -1.968278     -3.519960      1.509211
  C      -3.369077     -3.117389      1.149570
  O      -4.301291     -3.449693      1.862862
  C      -3.577736     -2.147229     -0.019591
  C      -3.781752     -0.797286      0.621345
  C      -5.098095     -0.328601      0.820240
  C      -5.304607      0.782336      1.624417
  N      -4.285227      1.427513      2.205391
  C      -2.997043      1.043429      1.945117
  C      -2.713472     -0.081393      1.152002
  C      -1.597358     -3.476070      2.857247
  C      -8.669238     -5.735270     13.757153
  C      -8.267018     -6.297149     12.408432
  O      -8.030815     -7.486268     12.218894
  N      -8.181158     -5.337810     11.416433
  C      -7.814802     -5.488122     10.071435
  C      -7.540835     -6.736632      9.475973
  C      -7.179535     -6.796284      8.133930
  C      -7.086336     -5.632220      7.382426
  F      -6.728504     -5.757926      6.077918
  C      -7.350416     -4.370859      7.934636
  C      -7.257063     -3.060524      7.224258
  O      -7.530511     -2.018151      7.822123
  C      -6.819771     -3.026226      5.763425
  C      -6.700157     -1.627868      5.234803
  C      -7.770731     -0.966990      4.610206
  C      -7.547942      0.338446      4.170314
  N      -6.403903      1.003763      4.327487
  C      -5.371246      0.398847      4.946693
  C      -5.503982     -0.952611      5.377619
  C      -7.717457     -4.335204      9.291009
  H     -10.140227     -0.543564      6.059774
  H     -11.033124     -0.307335      7.572264
  H     -11.439297      0.689691      6.145526
  H      -8.357396     -0.224618      7.637256
  H      -6.235192     -0.325024      8.274991
  H      -4.229161      0.753971      9.230844
  H      -6.656784      6.868107      8.357106
  H      -8.023672      5.737876      8.187947
  H      -8.321798      4.711097      6.003498
  H      -7.283748      3.413087      4.145645
  H      -4.348229      5.840074      7.299979
  H      -8.315062      3.423217      8.294838
  H       1.433636     -2.967440      6.826073
  H      -0.035999     -2.250796      7.547521
  H       0.082248     -4.019171      7.297790
  H       0.891419     -4.377185      4.835983
  H       1.615601     -4.580308      2.556418
  H       0.924895     -4.749650      0.167355
  H      -2.719364     -2.152179     -0.701472
  H      -4.486626     -2.440828     -0.560902
  H      -5.946307     -0.859718      0.391225
  H      -6.304430      1.142774      1.860839
  H      -1.687938     -0.431150      1.024908
  H      -2.333951     -3.133911      3.579993
  H      -8.775737     -6.563547     14.464214
  H      -7.900789     -5.041204     14.129846
  H      -9.619151     -5.183890     13.697503
  H      -8.395514     -4.385104     11.699902
  H      -7.614637     -7.642252     10.072158
  H      -6.967646     -7.753703      7.657340
  H      -7.534717     -3.626304      5.177405
  H      -5.856998     -3.554962      5.683651
  H      -8.728174     -1.463387      4.452164
  H      -8.349453      0.889240      3.663588
  H      -4.647293     -1.490448      5.787818
  H      -7.918818     -3.351896      9.721357
  N      -3.770069      4.276279      2.295699
  H      -4.669377      4.183418      1.816711
  H      -3.034798      4.183455      1.590414
  H      -3.721857      5.213804      2.703785
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.404749389259
  N      -3.235454      4.336051      5.154850
  Mo     -3.589850      2.700177      3.942317
  N      -4.214520      1.111237      5.127102
  C      -3.268737      0.517872      6.056537
  C      -2.266410      1.582949      6.443644
  N      -1.754572      2.242017      5.204230
  C      -1.065256      3.530765      5.535703
  C      -2.103663      4.529656      6.026357
  C      -0.801145      1.319476      4.507092
  C      -0.812589      1.619685      3.012174
  N      -2.183070      1.870644      2.640129
  H      -1.698228      5.554517      5.964037
  H      -2.377324      4.356882      7.083257
  H      -0.597583      3.895691      4.611559
  H      -0.273531      3.345158      6.278314
  H      -0.376507      0.771583      2.459917
  H      -0.203958      2.509378      2.784068
  H      -1.129467      0.288738      4.662415
  H       0.203402      1.423291      4.946748
  H      -3.780990      0.182834      6.974105
  H      -2.763394     -0.371479      5.643475
  H      -2.765863      2.344065      7.055339
  H      -1.415897      1.178134      7.016975
  C     -10.633356      0.232710      6.719145
  C      -9.653228      1.300782      7.158936
  O      -9.879685      2.505666      7.040065
  N      -8.508231      0.800562      7.732141
  C      -7.414502      1.501995      8.256068
  C      -6.257381      0.755581      8.532241
  C      -5.131468      1.369618      9.065567
  C      -5.150120      2.736299      9.320407
  F      -4.008843      3.324899      9.772333
  C      -6.284074      3.506816      9.052202
  C      -6.288638      4.988514      9.261192
  O      -5.758896      5.505970     10.228790
  C      -6.924483      5.838324      8.137288
  C      -6.402830      5.362424      6.802481
  C      -7.239346      4.735150      5.864453
  C      -6.676846      4.006322      4.826408
  N      -5.346583      3.905608      4.677363
  C      -4.521381      4.622811      5.508089
  C      -5.025239      5.368291      6.584097
  C      -7.417930      2.874202      8.516746
  C       0.319688     -3.042101      6.886458
  C      -0.304083     -2.867054      5.518964
  O      -1.124806     -1.981513      5.262595
  N       0.113772     -3.777408      4.580412
  C      -0.300133     -3.838525      3.235797
  C       0.611037     -4.294751      2.271260
  C       0.249513     -4.381265      0.929371
  C      -1.027281     -3.971802      0.561694
  F      -1.392203     -4.056726     -0.744240
  C      -1.955594     -3.518994      1.504727
  C      -3.355203     -3.117380      1.138331
  O      -4.289591     -3.451907      1.847408
  C      -3.561498     -2.147127     -0.030430
  C      -3.770669     -0.798195      0.610598
  C      -5.088805     -0.332325      0.806759
  C      -5.299390      0.777390      1.612066
  N      -4.282670      1.424096      2.195797
  C      -2.993484      1.043322      1.937465
  C      -2.705852     -0.080357      1.144550
  C      -1.591366     -3.479362      2.854457
  C      -8.659773     -5.756618     13.756693
  C      -8.255490     -6.313915     12.406792
  O      -8.011002     -7.500995     12.215362
  N      -8.177941     -5.352929     11.415741
  C      -7.811005     -5.498900     10.070546
  C      -7.529209     -6.744709      9.472944
  C      -7.167496     -6.799957      8.130916
  C      -7.081358     -5.634144      7.381312
  F      -6.722684     -5.755135      6.076640
  C      -7.353429     -4.375484      7.935450
  C      -7.267169     -3.063761      7.227368
  O      -7.547955     -2.026052      7.826850
  C      -6.826175     -3.025333      5.768130
  C      -6.705867     -1.627798      5.233694
  C      -7.777077     -0.966898      4.609272
  C      -7.553666      0.337500      4.166097
  N      -6.409169      1.002293      4.319565
  C      -5.376446      0.398495      4.937906
  C      -5.509355     -0.952788      5.372322
  C      -7.720953     -4.344270      9.291916
  H     -10.157086     -0.531178      6.089466
  H     -11.046153     -0.279067      7.601467
  H     -11.450563      0.708429      6.167734
  H      -8.368125     -0.206346      7.659873
  H      -6.250075     -0.309103      8.305357
  H      -4.245333      0.769308      9.265184
  H      -6.651500      6.881589      8.345078
  H      -8.020222      5.752679      8.183300
  H      -8.320330      4.718522      6.001149
  H      -7.284554      3.415089      4.144185
  H      -4.344046      5.841544      7.293173
  H      -8.313878      3.446273      8.292408
  H       1.416922     -2.979151      6.840416
  H      -0.055768     -2.257874      7.550766
  H       0.058874     -4.026810      7.301819
  H       0.885975     -4.385922      4.843606
  H       1.623039     -4.581794      2.564851
  H       0.943400     -4.745870      0.172093
  H      -2.700973     -2.150646     -0.709476
  H      -4.468385     -2.441648     -0.574611
  H      -5.934525     -0.865119      0.375018
  H      -6.300554      1.135221      1.847318
  H      -1.679245     -0.427898      1.020064
  H      -2.330813     -3.139160      3.575046
  H      -8.759712     -6.586561     14.462726
  H      -7.895357     -5.058073     14.129266
  H      -9.613390     -5.211482     13.699352
  H      -8.398649     -4.402137     11.700708
  H      -7.597288     -7.651818     10.067492
  H      -6.949750     -7.755299      7.652868
  H      -7.538003     -3.627285      5.180297
  H      -5.861536     -3.551365      5.693968
  H      -8.735358     -1.462191      4.454000
  H      -8.355495      0.888047      3.659585
  H      -4.651983     -1.490373      5.781354
  H      -7.928367     -3.362914      9.723749
  N      -3.772924      4.274986      2.290828
  H      -4.673464      4.183051      1.814115
  H      -3.039535      4.182180      1.583616
  H      -3.723031      5.212019      2.699836
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.404997434044
  N      -3.234808      4.335680      5.148201
  Mo     -3.589542      2.696506      3.939895
  N      -4.212195      1.108870      5.127813
  C      -3.264694      0.517241      6.057160
  C      -2.263537      1.583812      6.442404
  N      -1.752875      2.241216      5.201676
  C      -1.064175      3.530928      5.530244
  C      -2.102365      4.530993      6.019013
  C      -0.799412      1.318214      4.504924
  C      -0.811418      1.616988      3.009484
  N      -2.182493      1.866687      2.638046
  H      -1.696555      5.555547      5.954302
  H      -2.375433      4.360664      7.076458
  H      -0.597162      3.894016      4.604990
  H      -0.271967      3.347027      6.272781
  H      -0.374953      0.768746      2.457824
  H      -0.203272      2.506817      2.780517
  H      -1.127366      0.287434      4.662022
  H       0.205208      1.423291      4.944256
  H      -3.776219      0.182496      6.975427
  H      -2.758297     -0.371975      5.645151
  H      -2.763403      2.345631      7.052953
  H      -1.412672      1.180254      7.016109
  C     -10.648001      0.253368      6.749672
  C      -9.663021      1.320395      7.181165
  O      -9.886076      2.525384      7.057060
  N      -8.517879      0.819339      7.753489
  C      -7.419874      1.519999      8.269548
  C      -6.263226      0.772312      8.545194
  C      -5.134231      1.386837      9.071769
  C      -5.149495      2.754705      9.320571
  F      -4.006002      3.342760      9.767100
  C      -6.282536      3.526466      9.051681
  C      -6.283922      5.009460      9.252184
  O      -5.752905      5.531708     10.216556
  C      -6.921070      5.853710      8.125042
  C      -6.401182      5.370284      6.792447
  C      -7.238563      4.739313      5.857498
  C      -6.676531      4.005965      4.822104
  N      -5.346182      3.904360      4.672962
  C      -4.520449      4.624321      5.500519
  C      -5.023796      5.373907      6.573673
  C      -7.419230      2.893664      8.522823
  C       0.294727     -3.045938      6.894897
  C      -0.322619     -2.868917      5.524674
  O      -1.144552     -1.984854      5.266637
  N       0.101930     -3.776387      4.586318
  C      -0.304228     -3.835666      3.239207
  C       0.613298     -4.288486      2.279014
  C       0.259139     -4.373789      0.935102
  C      -1.016587     -3.966995      0.560785
  F      -1.373847     -4.052059     -0.747205
  C      -1.951209     -3.517476      1.499145
  C      -3.350258     -3.119540      1.127234
  O      -4.286809     -3.458039      1.831501
  C      -3.554140     -2.147616     -0.040680
  C      -3.766397     -0.800851      0.604113
  C      -5.085344     -0.338134      0.801773
  C      -5.297783      0.769396      1.609552
  N      -4.281920      1.417143      2.194152
  C      -2.992041      1.038911      1.935024
  C      -2.702693     -0.082801      1.139943
  C      -1.594019     -3.478514      2.850872
  C      -8.662764     -5.779470     13.749371
  C      -8.255976     -6.334438     12.399232
  O      -8.011174     -7.521229     12.206106
  N      -8.176461     -5.371566     11.410139
  C      -7.807357     -5.515030     10.065237
  C      -7.524838     -6.759727      9.465612
  C      -7.161273     -6.812383      8.123918
  C      -7.074033     -5.645125      7.376709
  F      -6.713555     -5.763590      6.072314
  C      -7.346616     -4.387494      7.933056
  C      -7.259430     -3.074260      7.227651
  O      -7.540929     -2.037855      7.828807
  C      -6.817895     -3.032512      5.768941
  C      -6.699438     -1.633696      5.237844
  C      -7.773123     -0.973044      4.617761
  C      -7.553004      0.332052      4.175247
  N      -6.408664      0.998242      4.325994
  C      -5.373820      0.394701      4.941588
  C      -5.503457     -0.956964      5.375415
  C      -7.716012     -4.358877      9.289000
  H     -10.176450     -0.514825      6.121502
  H     -11.059344     -0.253261      7.635651
  H     -11.465621      0.729327      6.199113
  H      -8.382374     -0.188496      7.687707
  H      -6.258935     -0.293899      8.323646
  H      -4.247884      0.786437      9.271761
  H      -6.647003      6.897887      8.326706
  H      -8.016831      5.768965      8.172809
  H      -8.319553      4.724183      5.994342
  H      -7.284807      3.412545      4.142266
  H      -4.342208      5.849785      7.280601
  H      -8.314478      3.466770      8.298209
  H       1.392025     -2.980093      6.854369
  H      -0.086044     -2.264419      7.559369
  H       0.034479     -4.032338      7.306594
  H       0.873749     -4.384070      4.852423
  H       1.624178     -4.574039      2.577848
  H       0.957830     -4.736230      0.181202
  H      -2.691724     -2.148446     -0.717249
  H      -4.459134     -2.442091     -0.587950
  H      -5.930113     -0.871536      0.368932
  H      -6.299371      1.125031      1.845837
  H      -1.675545     -0.428094      1.013985
  H      -2.338072     -3.140917      3.568000
  H      -8.764443     -6.610641     14.453714
  H      -7.898899     -5.081843     14.124791
  H      -9.616076     -5.233905     13.691033
  H      -8.397635     -4.421302     11.696568
  H      -7.593966     -7.668020     10.058230
  H      -6.942999     -7.766800      7.644272
  H      -7.529640     -3.633432      5.179882
  H      -5.853060     -3.557975      5.693394
  H      -8.731578     -1.469222      4.465359
  H      -8.357145      0.881893      3.671683
  H      -4.644480     -1.493403      5.782235
  H      -7.923903     -3.378292      9.722370
  N      -3.773560      4.268027      2.285937
  H      -4.675776      4.177824      1.812127
  H      -3.042547      4.170763      1.576859
  H      -3.719370      5.206036      2.692122
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.405432396982
  N      -3.238473      4.330340      5.142983
  Mo     -3.592616      2.688519      3.938284
  N      -4.208670      1.098370      5.126599
  C      -3.258722      0.509133      6.056145
  C      -2.260864      1.578639      6.441003
  N      -1.752244      2.236643      5.199873
  C      -1.065964      3.527983      5.526571
  C      -2.105268      4.528106      6.013299
  C      -0.798223      1.315615      4.500976
  C      -0.809148      1.618787      3.006390
  N      -2.180926      1.866191      2.634682
  H      -1.700089      5.552761      5.946848
  H      -2.377822      4.359327      7.071106
  H      -0.599559      3.890243      4.600633
  H      -0.273517      3.346216      6.269401
  H      -0.369395      0.773867      2.452437
  H      -0.202902      2.510979      2.781806
  H      -1.126806      0.284350      4.655927
  H       0.206115      1.420154      4.941428
  H      -3.770167      0.173602      6.974523
  H      -2.749304     -0.379333      5.646523
  H      -2.762455      2.340047      7.050794
  H      -1.409305      1.177065      7.015213
  C     -10.644084      0.256096      6.779775
  C      -9.661155      1.326321      7.208052
  O      -9.889426      2.530577      7.085382
  N      -8.512796      0.828659      7.776946
  C      -7.414914      1.532228      8.288720
  C      -6.256513      0.787825      8.568818
  C      -5.127342      1.408447      9.089049
  C      -5.144936      2.777349      9.329569
  F      -4.002589      3.369744      9.772794
  C      -6.279404      3.545398      9.056422
  C      -6.280900      5.029743      9.245050
  O      -5.751698      5.560313     10.205936
  C      -6.923004      5.864467      8.114125
  C      -6.404151      5.372264      6.784685
  C      -7.242214      4.733511      5.855034
  C      -6.680745      3.994074      4.823512
  N      -5.350569      3.893399      4.673804
  C      -4.524019      4.619762      5.495399
  C      -5.026934      5.375442      6.564509
  C      -7.415410      2.908061      8.532357
  C       0.263063     -3.071232      6.883124
  C      -0.347243     -2.884448      5.510838
  O      -1.182487     -2.010485      5.260183
  N       0.099440     -3.771959      4.563693
  C      -0.292512     -3.822266      3.212029
  C       0.640254     -4.256434      2.257625
  C       0.301653     -4.332774      0.909291
  C      -0.974165     -3.936764      0.523815
  F      -1.315479     -4.013961     -0.788760
  C      -1.923979     -3.506402      1.455508
  C      -3.323607     -3.118991      1.075701
  O      -4.262448     -3.471199      1.769649
  C      -3.525183     -2.133276     -0.081222
  C      -3.749129     -0.795915      0.580310
  C      -5.071368     -0.345774      0.784449
  C      -5.291090      0.752527      1.603342
  N      -4.278953      1.402703      2.192767
  C      -2.986536      1.036105      1.929275
  C      -2.690203     -0.076200      1.123662
  C      -1.581720     -3.475289      2.811735
  C      -8.705535     -5.777800     13.762748
  C      -8.290943     -6.335275     12.415996
  O      -8.047148     -7.522848     12.225803
  N      -8.203084     -5.373582     11.426351
  C      -7.826865     -5.519606     10.083646
  C      -7.547370     -6.766050      9.486179
  C      -7.177417     -6.821346      8.146183
  C      -7.081190     -5.654965      7.398736
  F      -6.714650     -5.775660      6.096236
  C      -7.350404     -4.395726      7.953248
  C      -7.254955     -3.083522      7.247028
  O      -7.531691     -2.046087      7.847521
  C      -6.808524     -3.044489      5.789829
  C      -6.690951     -1.647196      5.254124
  C      -7.768806     -0.988237      4.639629
  C      -7.553466      0.316011      4.192416
  N      -6.409084      0.984666      4.335649
  C      -5.370316      0.382395      4.946699
  C      -5.494275     -0.968843      5.383400
  C      -7.726027     -4.364338      9.307271
  H     -10.172193     -0.512792      6.152447
  H     -11.053485     -0.249396      7.667360
  H     -11.463343      0.729529      6.229471
  H      -8.375870     -0.179345      7.713203
  H      -6.250784     -0.280863      8.355423
  H      -4.238090      0.813203      9.291802
  H      -6.650516      6.910429      8.308543
  H      -8.018648      5.777922      8.163538
  H      -8.323078      4.718124      5.993013
  H      -7.289548      3.395647      4.148414
  H      -4.345260      5.856844      7.267626
  H      -8.311064      3.478968      8.303624
  H       1.359449     -2.987216      6.851522
  H      -0.134926     -2.305663      7.556048
  H       0.015956     -4.067363      7.279258
  H       0.878739     -4.370256      4.829216
  H       1.650738     -4.534638      2.564588
  H       1.012489     -4.681317      0.160173
  H      -2.657886     -2.119949     -0.751394
  H      -4.424269     -2.426496     -0.638695
  H      -5.912642     -0.880981      0.347072
  H      -6.294657      1.099155      1.844674
  H      -1.660804     -0.412361      0.991871
  H      -2.338286     -3.152954      3.522929
  H      -8.815855     -6.608015     14.466934
  H      -7.941632     -5.083031     14.143379
  H      -9.656098     -5.228339     13.696822
  H      -8.424038     -4.422485     11.710380
  H      -7.624113     -7.673664     10.078912
  H      -6.961396     -7.777069      7.668140
  H      -7.518780     -3.647167      5.200623
  H      -5.843518     -3.570229      5.719239
  H      -8.728322     -1.485335      4.495923
  H      -8.361381      0.863136      3.692134
  H      -4.631841     -1.502490      5.786055
  H      -7.931561     -3.382469      9.738869
  N      -3.789111      4.257969      2.285688
  H      -4.698519      4.175228      1.824354
  H      -3.068509      4.153284      1.567007
  H      -3.721088      5.196035      2.689682
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.405843717769
  N      -3.244166      4.327091      5.135814
  Mo     -3.597160      2.679762      3.938018
  N      -4.201962      1.087835      5.128704
  C      -3.247800      0.504079      6.058515
  C      -2.253395      1.578592      6.438871
  N      -1.751419      2.236355      5.194701
  C      -1.068076      3.530546      5.516234
  C      -2.108644      4.529318      6.003303
  C      -0.797168      1.317910      4.492366
  C      -0.809524      1.625681      2.998095
  N      -2.183232      1.869241      2.628651
  H      -1.705551      5.554561      5.933737
  H      -2.378145      4.362370      7.062133
  H      -0.605460      3.891893      4.588036
  H      -0.273033      3.352423      6.257156
  H      -0.366873      0.784128      2.441554
  H      -0.206300      2.520457      2.776266
  H      -1.124443      0.285739      4.645322
  H       0.207511      1.422876      4.932326
  H      -3.756608      0.169137      6.978677
  H      -2.735442     -0.383905      5.651835
  H      -2.756155      2.339376      7.048572
  H      -1.398548      1.181505      7.011382
  C     -10.610097      0.236187      6.806451
  C      -9.634713      1.314375      7.231731
  O      -9.875486      2.516750      7.113081
  N      -8.478852      0.825285      7.792616
  C      -7.384884      1.536901      8.300470
  C      -6.219573      0.802202      8.580270
  C      -5.093842      1.434080      9.095432
  C      -5.122248      2.803339      9.332749
  F      -3.984116      3.406115      9.772390
  C      -6.263368      3.561488      9.059837
  C      -6.274955      5.046771      9.241929
  O      -5.747824      5.586206     10.199058
  C      -6.924933      5.870843      8.107803
  C      -6.407982      5.371506      6.780531
  C      -7.246795      4.723503      5.857574
  C      -6.686624      3.977910      4.830328
  N      -5.356559      3.880154      4.678140
  C      -4.529492      4.615166      5.491031
  C      -5.031339      5.377007      6.556820
  C      -7.395317      2.913812      8.540229
  C       0.224257     -3.084735      6.875575
  C      -0.377040     -2.888775      5.500347
  O      -1.219841     -2.020831      5.253178
  N       0.086866     -3.761364      4.547795
  C      -0.290900     -3.802324      3.191698
  C       0.656579     -4.217659      2.243263
  C       0.333046     -4.285336      0.890868
  C      -0.942992     -3.900577      0.495018
  F      -1.269444     -3.970391     -0.821598
  C      -1.907336     -3.488882      1.420030
  C      -3.307808     -3.115146      1.030574
  O      -4.249216     -3.488197      1.709533
  C      -3.509025     -2.117945     -0.116846
  C      -3.740566     -0.789416      0.560809
  C      -5.065540     -0.351769      0.775213
  C      -5.290032      0.737734      1.604734
  N      -4.279630      1.390439      2.195185
  C      -2.985552      1.035534      1.923577
  C      -2.684630     -0.067809      1.107383
  C      -1.579440     -3.465030      2.780338
  C      -8.778161     -5.773345     13.769342
  C      -8.348348     -6.334159     12.428713
  O      -8.104421     -7.522547     12.243565
  N      -8.246760     -5.374237     11.438507
  C      -7.856141     -5.523731     10.100242
  C      -7.576739     -6.772365      9.507411
  C      -7.193201     -6.831518      8.171226
  C      -7.083975     -5.666634      7.423189
  F      -6.704343     -5.790855      6.124796
  C      -7.352733     -4.405318      7.973406
  C      -7.245928     -3.094699      7.266031
  O      -7.519699     -2.055042      7.864209
  C      -6.791936     -3.059575      5.810984
  C      -6.676365     -1.664134      5.270598
  C      -7.756576     -1.010373      4.654596
  C      -7.546437      0.293183      4.203252
  N      -6.403598      0.965691      4.343166
  C      -5.362095      0.368150      4.954609
  C      -5.481189     -0.981885      5.396635
  C      -7.741486     -4.370023      9.323479
  H     -10.134216     -0.530225      6.179033
  H     -11.014064     -0.271243      7.695486
  H     -11.434009      0.703180      6.257497
  H      -8.333658     -0.181943      7.726323
  H      -6.205095     -0.267911      8.371125
  H      -4.197860      0.848348      9.297702
  H      -6.656602      6.919250      8.294809
  H      -8.020154      5.779929      8.160569
  H      -8.327346      4.706112      5.998238
  H      -7.295845      3.372985      4.161342
  H      -4.349203      5.865240      7.254795
  H      -8.295805      3.477074      8.311779
  H       1.320061     -2.990124      6.853658
  H      -0.186226     -2.330383      7.553674
  H      -0.016356     -4.087355      7.259223
  H       0.870262     -4.353733      4.814531
  H       1.666887     -4.487694      2.558086
  H       1.055646     -4.619394      0.146372
  H      -2.639205     -2.092951     -0.783362
  H      -4.404716     -2.408584     -0.680951
  H      -5.904581     -0.889225      0.336303
  H      -6.294817      1.075266      1.854113
  H      -1.653518     -0.395153      0.967292
  H      -2.347316     -3.156436      3.485772
  H      -8.901682     -6.602291     14.472863
  H      -8.016127     -5.081716     14.159375
  H      -9.725059     -5.219343     13.690150
  H      -8.469067     -4.422139     11.718263
  H      -7.664332     -7.678730     10.100618
  H      -6.976879     -7.788945      7.696743
  H      -7.498263     -3.665864      5.220659
  H      -5.825700     -3.583946      5.747435
  H      -8.714757     -1.511006      4.513942
  H      -8.356380      0.835510      3.701186
  H      -4.616713     -1.510844      5.800599
  H      -7.946928     -3.386591      9.751597
  N      -3.814732      4.245344      2.284880
  H      -4.733422      4.168253      1.841238
  H      -3.108326      4.133180      1.553312
  H      -3.732189      5.183765      2.685317
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.406368213285
  N      -3.250132      4.311219      5.132457
  Mo     -3.601340      2.660894      3.938225
  N      -4.191303      1.063261      5.128969
  C      -3.231697      0.484194      6.057500
  C      -2.242459      1.564363      6.435267
  N      -1.748505      2.224949      5.189601
  C      -1.069784      3.522109      5.508420
  C      -2.112561      4.517822      5.997204
  C      -0.793644      1.312188      4.480762
  C      -0.805900      1.632794      2.988824
  N      -2.181545      1.870537      2.621132
  H      -1.712561      5.544129      5.926219
  H      -2.378757      4.350513      7.056794
  H      -0.610667      3.884624      4.578950
  H      -0.272396      3.347260      6.247619
  H      -0.356798      0.799406      2.425482
  H      -0.208014      2.533256      2.776318
  H      -1.122148      0.279060      4.626168
  H       0.210784      1.414228      4.922391
  H      -3.737767      0.147358      6.978653
  H      -2.715280     -0.401968      5.652253
  H      -2.747071      2.323073      7.046084
  H      -1.383664      1.171854      7.005201
  C     -10.597875      0.209652      6.863200
  C      -9.625401      1.294476      7.277788
  O      -9.875241      2.495088      7.157921
  N      -8.462979      0.812767      7.831285
  C      -7.372060      1.531111      8.334633
  C      -6.203632      0.803899      8.623651
  C      -5.080477      1.446497      9.132619
  C      -5.115406      2.817523      9.357486
  F      -3.981044      3.429622      9.793169
  C      -6.259619      3.567989      9.076290
  C      -6.276425      5.055092      9.243534
  O      -5.753191      5.606575     10.195956
  C      -6.930540      5.865927      8.102136
  C      -6.413488      5.357710      6.778575
  C      -7.252230      4.699494      5.862337
  C      -6.692272      3.946749      4.840575
  N      -5.362395      3.851694      4.687072
  C      -4.535409      4.596720      5.490600
  C      -5.037151      5.365559      6.551886
  C      -7.387753      2.910872      8.561274
  C       0.236148     -3.105635      6.816997
  C      -0.370278     -2.900309      5.445087
  O      -1.242385     -2.056289      5.216244
  N       0.125835     -3.735723      4.475680
  C      -0.242745     -3.765226      3.116936
  C       0.721759     -4.144321      2.169983
  C       0.411321     -4.197172      0.814090
  C      -0.869620     -3.835712      0.412054
  F      -1.182041     -3.889674     -0.908523
  C      -1.851271     -3.462732      1.334556
  C      -3.256652     -3.111103      0.943261
  O      -4.194950     -3.516508      1.607330
  C      -3.468570     -2.091002     -0.182096
  C      -3.717344     -0.779762      0.524228
  C      -5.046786     -0.364911      0.754975
  C      -5.280677      0.708977      1.602748
  N      -4.274999      1.366563      2.197061
  C      -2.977845      1.032458      1.913520
  C      -2.667847     -0.053767      1.078058
  C      -1.535364     -3.451686      2.698489
  C      -8.917261     -5.721625     13.796612
  C      -8.459599     -6.294118     12.470207
  O      -8.211801     -7.484062     12.300519
  N      -8.337748     -5.342758     11.473857
  C      -7.921621     -5.504533     10.144684
  C      -7.637872     -6.759231      9.567078
  C      -7.229559     -6.831140      8.238730
  C      -7.100865     -5.672789      7.483672
  F      -6.696561     -5.809005      6.193938
  C      -7.373750     -4.405792      8.018929
  C      -7.250289     -3.101695      7.302439
  O      -7.523658     -2.056015      7.890162
  C      -6.777001     -3.080199      5.853125
  C      -6.660730     -1.690178      5.299736
  C      -7.744628     -1.041138      4.685177
  C      -7.539773      0.260271      4.225896
  N      -6.397117      0.935738      4.356732
  C      -5.351141      0.341350      4.964614
  C      -5.464740     -1.006547      5.414590
  C      -7.786457     -4.357530      9.361313
  H     -10.120969     -0.562456      6.243696
  H     -11.000732     -0.289286      7.757608
  H     -11.423072      0.669536      6.310078
  H      -8.313130     -0.194927      7.768598
  H      -6.183334     -0.269160      8.427048
  H      -4.180418      0.868781      9.340197
  H      -6.665458      6.916711      8.280499
  H      -8.025557      5.772341      8.156122
  H      -8.332551      4.680246      6.004898
  H      -7.301585      3.334148      4.178518
  H      -4.355361      5.862130      7.244317
  H      -8.290083      3.468293      8.326256
  H       1.328334     -2.974844      6.798590
  H      -0.199132     -2.379796      7.510623
  H       0.028259     -4.123300      7.179644
  H       0.928050     -4.305922      4.734778
  H       1.735500     -4.396506      2.488624
  H       1.148101     -4.502501      0.071106
  H      -2.596953     -2.039184     -0.844818
  H      -4.358227     -2.381646     -0.755619
  H      -5.881543     -0.906102      0.312507
  H      -6.287847      1.030142      1.864049
  H      -1.633460     -0.364192      0.924346
  H      -2.317533     -3.172013      3.400452
  H      -9.060590     -6.544704     14.503261
  H      -8.161052     -5.030548     14.198786
  H      -9.859343     -5.163798     13.691483
  H      -8.565426     -4.388143     11.740585
  H      -7.741300     -7.660281     10.165845
  H      -7.008973     -7.793361      7.776071
  H      -7.473898     -3.694634      5.259959
  H      -5.808850     -3.603049      5.809350
  H      -8.703002     -1.543968      4.553172
  H      -8.353464      0.798197      3.725366
  H      -4.596903     -1.531435      5.816416
  H      -7.995038     -3.369794      9.777812
  N      -3.846494      4.224664      2.287808
  H      -4.777576      4.158138      1.868827
  H      -3.160288      4.102277      1.538828
  H      -3.742080      5.162678      2.684101
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.404340429562
  N      -3.286578      4.308091      5.117004
  Mo     -3.646673      2.644363      3.939136
  N      -4.200479      1.050469      5.162825
  C      -3.206070      0.483854      6.069594
  C      -2.220328      1.572701      6.412593
  N      -1.763858      2.227417      5.153596
  C      -1.093968      3.532035      5.449329
  C      -2.128566      4.527074      5.953974
  C      -0.818693      1.320567      4.424953
  C      -0.859597      1.641170      2.934347
  N      -2.246380      1.862473      2.602380
  H      -1.731741      5.553066      5.865405
  H      -2.363606      4.366846      7.022006
  H      -0.658939      3.891038      4.506400
  H      -0.277778      3.369745      6.171381
  H      -0.414920      0.812074      2.362001
  H      -0.272177      2.546770      2.707599
  H      -1.148404      0.286625      4.584540
  H       0.191745      1.429114      4.852031
  H      -3.685909      0.150755      7.006865
  H      -2.692714     -0.399836      5.651908
  H      -2.714927      2.333591      7.028162
  H      -1.347028      1.186308      6.964032
  C     -10.386400      0.247277      6.552123
  C      -9.442218      1.319272      7.055196
  O      -9.685459      2.523002      6.948583
  N      -8.310342      0.821306      7.658828
  C      -7.252260      1.532237      8.240034
  C      -6.090986      0.810826      8.568733
  C      -5.000337      1.452607      9.141487
  C      -5.059429      2.819715      9.386673
  F      -3.948497      3.431096      9.870327
  C      -6.201213      3.568649      9.076964
  C      -6.247923      5.056396      9.265008
  O      -5.739307      5.611050     10.224805
  C      -6.914252      5.866156      8.132673
  C      -6.421669      5.349855      6.808076
  C      -7.276342      4.681351      5.913525
  C      -6.725487      3.919939      4.890076
  N      -5.398115      3.832608      4.713868
  C      -4.563532      4.587233      5.494099
  C      -5.049543      5.358958      6.555565
  C      -7.296599      2.907125      8.500866
  C       0.371087     -3.116413      6.808252
  C      -0.288174     -2.899585      5.463203
  O      -1.210295     -2.096289      5.291513
  N       0.225853     -3.679011      4.454537
  C      -0.161909     -3.693717      3.098361
  C       0.806355     -4.019806      2.134506
  C       0.480133     -4.061477      0.782276
  C      -0.817642     -3.747656      0.395841
  F      -1.130277     -3.798659     -0.924595
  C      -1.808631     -3.434331      1.330153
  C      -3.232744     -3.129600      0.970562
  O      -4.149553     -3.579607      1.640229
  C      -3.499689     -2.125856     -0.159724
  C      -3.780381     -0.821482      0.546578
  C      -5.110512     -0.435478      0.805642
  C      -5.348142      0.635923      1.653081
  N      -4.345538      1.320768      2.225191
  C      -3.046575      1.012916      1.913268
  C      -2.732772     -0.069052      1.072727
  C      -1.472156     -3.428646      2.691599
  C      -9.017938     -5.809858     13.841315
  C      -8.569332     -6.366382     12.505192
  O      -8.347589     -7.558710     12.313473
  N      -8.427257     -5.398715     11.526672
  C      -8.014667     -5.544264     10.194663
  C      -7.755051     -6.794230      9.595517
  C      -7.351402     -6.850660      8.265425
  C      -7.204087     -5.683023      7.528512
  F      -6.806880     -5.808172      6.235573
  C      -7.453187     -4.418442      8.086145
  C      -7.315540     -3.103194      7.390301
  O      -7.571371     -2.064851      8.001368
  C      -6.856084     -3.059561      5.939036
  C      -6.714888     -1.659300      5.421092
  C      -7.807870     -0.975171      4.869326
  C      -7.599691      0.324854      4.417931
  N      -6.433470      0.974488      4.495514
  C      -5.374353      0.340248      5.051495
  C      -5.493941     -1.003409      5.503450
  C      -7.859908     -4.385732      9.430992
  H      -9.864392     -0.506872      5.946466
  H     -10.847700     -0.273859      7.404654
  H     -11.173288      0.720435      5.956570
  H      -8.158637     -0.187582      7.589484
  H      -6.047773     -0.257601      8.352861
  H      -4.100019      0.883423      9.379303
  H      -6.647538      6.918260      8.300786
  H      -8.008293      5.769974      8.203643
  H      -8.353484      4.661322      6.075615
  H      -7.341683      3.297195      4.243619
  H      -4.357936      5.865308      7.230650
  H      -8.192377      3.460501      8.234562
  H       1.453868     -2.928559      6.756883
  H      -0.077843     -2.436765      7.538925
  H       0.228474     -4.153617      7.145191
  H       1.056100     -4.220281      4.682201
  H       1.830147     -4.242595      2.442159
  H       1.219486     -4.330443      0.028082
  H      -2.639225     -2.042342     -0.832597
  H      -4.381765     -2.458250     -0.721999
  H      -5.943907     -0.995939      0.385420
  H      -6.355488      0.937875      1.929985
  H      -1.695375     -0.351868      0.891720
  H      -2.254866     -3.202859      3.410319
  H      -9.183318     -6.642238     14.531834
  H      -8.248054     -5.143891     14.259377
  H      -9.946428     -5.228937     13.741296
  H      -8.634257     -4.444731     11.811288
  H      -7.872306     -7.703179     10.179465
  H      -7.149211     -7.808831      7.786312
  H      -7.575592     -3.640527      5.339834
  H      -5.903611     -3.607842      5.867204
  H      -8.784616     -1.453175      4.775947
  H      -8.426469      0.884574      3.965767
  H      -4.624382     -1.550022      5.867540
  H      -8.050653     -3.401823      9.864794
  N      -3.918144      4.200463      2.286199
  H      -4.854991      4.132835      1.882378
  H      -3.242200      4.066616      1.529986
  H      -3.805941      5.144369      2.665467
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.407542530216
  N      -3.298357      4.293012      5.085270
  Mo     -3.635518      2.633464      3.891395
  N      -4.158535      1.014176      5.100213
  C      -3.147432      0.462748      6.004317
  C      -2.179259      1.562709      6.345644
  N      -1.740982      2.231981      5.090309
  C      -1.092555      3.543623      5.394247
  C      -2.134727      4.521465      5.913930
  C      -0.790772      1.346419      4.342993
  C      -0.837042      1.684083      2.859651
  N      -2.228153      1.895224      2.542901
  H      -1.749754      5.552182      5.829792
  H      -2.354367      4.349750      6.983339
  H      -0.669498      3.916496      4.450997
  H      -0.268519      3.389160      6.109784
  H      -0.388304      0.865730      2.275491
  H      -0.256204      2.596847      2.638348
  H      -1.117386      0.307714      4.495323
  H       0.219303      1.458851      4.770856
  H      -3.617533      0.116359      6.940899
  H      -2.621866     -0.408642      5.573109
  H      -2.681060      2.312238      6.968404
  H      -1.299077      1.181633      6.889452
  C     -10.559917      0.114558      7.097329
  C      -9.565844      1.198677      7.456055
  O      -9.825109      2.398931      7.339089
  N      -8.371721      0.717362      7.946098
  C      -7.269126      1.452011      8.405512
  C      -6.080840      0.748325      8.669954
  C      -4.957338      1.410886      9.143524
  C      -5.009556      2.784132      9.351302
  F      -3.872660      3.411890      9.738368
  C      -6.174717      3.522548      9.099202
  C      -6.220729      5.014798      9.261496
  O      -5.673952      5.595571     10.185613
  C      -6.917513      5.795447      8.131189
  C      -6.429733      5.266264      6.813529
  C      -7.282741      4.578651      5.930323
  C      -6.725542      3.833596      4.896550
  N      -5.400810      3.780358      4.701905
  C      -4.572967      4.544869      5.476376
  C      -5.059290      5.299526      6.546737
  C      -7.302973      2.836298      8.623410
  C       0.571354     -3.129839      6.744619
  C      -0.127891     -2.893223      5.424114
  O      -1.072449     -2.109139      5.299344
  N       0.383842     -3.632841      4.382343
  C      -0.025023     -3.621469      3.029215
  C       0.938601     -3.899733      2.045709
  C       0.592446     -3.922220      0.698252
  C      -0.717482     -3.638278      0.333497
  F      -1.036414     -3.675741     -0.985897
  C      -1.709298     -3.373675      1.282502
  C      -3.145161     -3.097535      0.943988
  O      -4.049811     -3.581576      1.610368
  C      -3.440260     -2.111533     -0.197362
  C      -3.742744     -0.808003      0.498785
  C      -5.074008     -0.436148      0.765070
  C      -5.317960      0.634064      1.609395
  N      -4.321741      1.329272      2.178743
  C      -3.021390      1.039753      1.854163
  C      -2.698534     -0.037313      1.009850
  C      -1.349796     -3.386394      2.640856
  C      -9.353942     -5.622677     13.798421
  C      -8.844391     -6.213589     12.499708
  O      -8.620786     -7.411891     12.348819
  N      -8.651422     -5.271064     11.504521
  C      -8.176534     -5.452733     10.198219
  C      -7.895151     -6.719947      9.646596
  C      -7.432057     -6.814515      8.338817
  C      -7.247189     -5.669239      7.575838
  F      -6.795493     -5.835198      6.305761
  C      -7.516331     -4.386678      8.086359
  C      -7.349541     -3.091717      7.359418
  O      -7.631091     -2.038293      7.935945
  C      -6.835628     -3.089241      5.925029
  C      -6.667560     -1.705833      5.367828
  C      -7.740435     -1.044943      4.756630
  C      -7.525586      0.239577      4.272663
  N      -6.364974      0.902415      4.369428
  C      -5.320787      0.283463      4.980428
  C      -5.445222     -1.043362      5.471489
  C      -7.981913     -4.315361      9.411066
  H     -10.099519     -0.662275      6.472364
  H     -10.931109     -0.370414      8.012857
  H     -11.404124      0.566231      6.567434
  H      -8.219641     -0.295378      7.890296
  H      -6.047252     -0.325708      8.494356
  H      -4.037434      0.858871      9.340781
  H      -6.667886      6.854467      8.280811
  H      -8.009065      5.680582      8.217043
  H      -8.357034      4.539703      6.103933
  H      -7.333676      3.201551      4.251495
  H      -4.369401      5.820528      7.212385
  H      -8.221798      3.374773      8.413605
  H       1.647705     -2.916410      6.666256
  H       0.127320     -2.480016      7.504764
  H       0.461554     -4.177978      7.058116
  H       1.227766     -4.162882      4.580465
  H       1.969994     -4.105303      2.339162
  H       1.328001     -4.159482     -0.069957
  H      -2.583141     -2.014779     -0.871430
  H      -4.313614     -2.471444     -0.756064
  H      -5.904190     -1.007678      0.353584
  H      -6.327392      0.931092      1.882996
  H      -1.658622     -0.302517      0.819413
  H      -2.124561     -3.210449      3.379972
  H      -9.560668     -6.436606     14.499525
  H      -8.600739     -4.951974     14.238636
  H     -10.271201     -5.038109     13.636053
  H      -8.865252     -4.309191     11.754654
  H      -8.041502     -7.611838     10.249889
  H      -7.212510     -7.786491      7.896509
  H      -7.533542     -3.686887      5.317539
  H      -5.883683     -3.642849      5.902707
  H      -8.712889     -1.529337      4.647792
  H      -8.340301      0.776673      3.774531
  H      -4.589375     -1.571105      5.887942
  H      -8.189968     -3.319640      9.808699
  N      -3.950410      4.205057      2.264324
  H      -4.889200      4.129008      1.868470
  H      -3.278003      4.091794      1.501367
  H      -3.850467      5.147227      2.650916
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.406975349792
  N      -3.231427      4.290346      5.079159
  Mo     -3.618441      2.617388      3.922614
  N      -4.200644      1.040959      5.158239
  C      -3.227215      0.484543      6.090740
  C      -2.224731      1.563955      6.419569
  N      -1.749131      2.187507      5.151986
  C      -1.054942      3.483864      5.429383
  C      -2.073539      4.503911      5.913128
  C      -0.820241      1.252234      4.439778
  C      -0.836925      1.562573      2.951062
  N      -2.213781      1.812720      2.603269
  H      -1.659214      5.521406      5.808333
  H      -2.315609      4.365389      6.982712
  H      -0.606497      3.819183      4.484616
  H      -0.246493      3.320736      6.159859
  H      -0.404144      0.720007      2.388964
  H      -0.227070      2.451974      2.723973
  H      -1.183500      0.232331      4.599336
  H       0.187828      1.332337      4.878133
  H      -3.721025      0.178023      7.026904
  H      -2.729117     -0.414728      5.691434
  H      -2.709685      2.343900      7.018390
  H      -1.361083      1.173282      6.983827
  C     -10.650106      0.447972      6.896291
  C      -9.650708      1.509816      7.303411
  O      -9.878147      2.715740      7.178327
  N      -8.494906      0.997145      7.843898
  C      -7.397728      1.690594      8.366749
  C      -6.258571      0.938454      8.702526
  C      -5.126843      1.558137      9.219825
  C      -5.123296      2.934832      9.403707
  F      -3.972978      3.524186      9.824347
  C      -6.241426      3.714113      9.091194
  C      -6.214378      5.204418      9.222665
  O      -5.671259      5.772330     10.155016
  C      -6.847281      5.991909      8.055058
  C      -6.348590      5.419305      6.752639
  C      -7.210161      4.738577      5.873723
  C      -6.673793      3.943840      4.871601
  N      -5.351765      3.835357      4.693893
  C      -4.502880      4.594005      5.457998
  C      -4.973145      5.399770      6.505669
  C      -7.378680      3.075085      8.574349
  C       0.571871     -2.977050      6.700657
  C      -0.152374     -2.826226      5.380011
  O      -1.101941     -2.056521      5.219859
  N       0.346803     -3.615299      4.372592
  C      -0.093917     -3.675989      3.035857
  C       0.845905     -3.994941      2.042206
  C       0.471245     -4.066121      0.704878
  C      -0.845486     -3.784532      0.362937
  F      -1.202059     -3.854269     -0.946068
  C      -1.810663     -3.481879      1.327762
  C      -3.247440     -3.193853      1.001000
  O      -4.143818     -3.625175      1.707717
  C      -3.536740     -2.187194     -0.121170
  C      -3.791278     -0.870072      0.571979
  C      -5.113520     -0.456340      0.834795
  C      -5.328062      0.633293      1.666160
  N      -4.312835      1.300054      2.229951
  C      -3.022890      0.966746      1.917367
  C      -2.728593     -0.125057      1.081761
  C      -1.425609     -3.453652      2.677074
  C      -9.234856     -6.004627     13.739913
  C      -8.672390     -6.519947     12.431076
  O      -8.362922     -7.693526     12.248907
  N      -8.534617     -5.538454     11.465472
  C      -8.032988     -5.649536     10.161295
  C      -7.663141     -6.878288      9.576908
  C      -7.175778     -6.903497      8.274598
  C      -7.054399     -5.725323      7.549924
  F      -6.571820     -5.818051      6.283599
  C      -7.413541     -4.481369      8.092514
  C      -7.317000     -3.162511      7.402638
  O      -7.663937     -2.143319      8.002724
  C      -6.772877     -3.102880      5.977442
  C      -6.662385     -1.711108      5.417861
  C      -7.736127     -1.093558      4.758009
  C      -7.536743      0.192173      4.259314
  N      -6.400504      0.884455      4.378083
  C      -5.361433      0.313297      5.030832
  C      -5.472424     -1.009529      5.542446
  C      -7.901752     -4.479452      9.411046
  H     -10.178349     -0.348947      6.307531
  H     -11.084243     -0.016642      7.794422
  H     -11.451596      0.916286      6.315880
  H      -8.362280     -0.018541      7.776607
  H      -6.264042     -0.137457      8.540159
  H      -4.245800      0.969677      9.462013
  H      -6.557417      7.041558      8.197090
  H      -7.944575      5.927875      8.113915
  H      -8.287479      4.739653      6.034793
  H      -7.298512      3.317284      4.237971
  H      -4.273379      5.915762      7.165424
  H      -8.260842      3.650760      8.313447
  H       1.645763     -2.764033      6.593395
  H       0.137538     -2.283136      7.426725
  H       0.471803     -4.004941      7.079313
  H       1.203174     -4.124077      4.580462
  H       1.885819     -4.186230      2.315555
  H       1.188989     -4.328202     -0.072464
  H      -2.686772     -2.115766     -0.808843
  H      -4.430822     -2.516020     -0.666664
  H      -5.960208     -1.005954      0.426450
  H      -6.330421      0.965447      1.936501
  H      -1.695876     -0.422750      0.896518
  H      -2.186106     -3.241206      3.424563
  H      -9.394679     -6.852404     14.412729
  H      -8.531819     -5.300505     14.210002
  H     -10.186759     -5.476003     13.584736
  H      -8.817013     -4.600871     11.739295
  H      -7.759652     -7.795262     10.152096
  H      -6.886340     -7.845243      7.807595
  H      -7.414714     -3.738404      5.346249
  H      -5.789849     -3.599429      5.982846
  H      -8.683872     -1.611707      4.615559
  H      -8.345539      0.699501      3.721045
  H      -4.607970     -1.511025      5.980076
  H      -8.178440     -3.512168      9.835331
  N      -3.905914      4.150829      2.252600
  H      -4.850667      4.088219      1.864362
  H      -3.241996      4.006860      1.487178
  H      -3.780097      5.097254      2.622276
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.408903592532
  N      -3.268983      4.283402      5.068133
  Mo     -3.636920      2.608898      3.904392
  N      -4.208504      1.026964      5.139407
  C      -3.228307      0.471898      6.067411
  C      -2.232212      1.556402      6.397038
  N      -1.764027      2.190676      5.131579
  C      -1.083118      3.493119      5.412763
  C      -2.109678      4.504130      5.900785
  C      -0.825506      1.268179      4.414114
  C      -0.843878      1.590759      2.926437
  N      -2.225333      1.825123      2.580951
  H      -1.702552      5.524787      5.797507
  H      -2.346915      4.362148      6.970993
  H      -0.639676      3.835515      4.467816
  H      -0.271490      3.334850      6.140884
  H      -0.400873      0.757725      2.358243
  H      -0.244154      2.488884      2.705542
  H      -1.177844      0.242484      4.567132
  H       0.180556      1.356582      4.855832
  H      -3.717837      0.160054      7.005207
  H      -2.726508     -0.423152      5.663137
  H      -2.721755      2.329954      7.000829
  H      -1.365738      1.167684      6.957998
  C     -10.551762      0.223798      7.094639
  C      -9.569128      1.319582      7.451298
  O      -9.833372      2.516513      7.316852
  N      -8.382455      0.849636      7.963487
  C      -7.289122      1.584417      8.438697
  C      -6.114253      0.873983      8.742206
  C      -4.988745      1.537542      9.216717
  C      -5.028821      2.915868      9.390746
  F      -3.889520      3.546457      9.777787
  C      -6.181408      3.655435      9.103787
  C      -6.204961      5.148628      9.224899
  O      -5.665825      5.738945     10.145658
  C      -6.885722      5.914183      8.068784
  C      -6.393328      5.359691      6.757497
  C      -7.251480      4.673622      5.878801
  C      -6.707968      3.897342      4.864650
  N      -5.383621      3.808298      4.682001
  C      -4.543191      4.571901      5.447983
  C      -5.020620      5.363815      6.501120
  C      -7.310932      2.971484      8.628665
  C       0.507906     -3.013653      6.714472
  C      -0.173501     -2.839055      5.373795
  O      -1.134765     -2.085833      5.201995
  N       0.368076     -3.599587      4.365753
  C      -0.030072     -3.632988      3.014583
  C       0.941030     -3.923245      2.042176
  C       0.602020     -3.978038      0.694357
  C      -0.709089     -3.709161      0.321423
  F      -1.028201     -3.775808     -0.997400
  C      -1.703602     -3.427892      1.263826
  C      -3.137130     -3.162103      0.909044
  O      -4.039127     -3.617142      1.593415
  C      -3.427423     -2.156269     -0.214275
  C      -3.723756     -0.856302      0.492377
  C      -5.058162     -0.475046      0.737790
  C      -5.309847      0.596622      1.580799
  N      -4.317559      1.279080      2.170041
  C      -3.014627      0.976160      1.875320
  C      -2.685411     -0.098382      1.030672
  C      -1.352578     -3.414653      2.622054
  C      -9.277446     -5.841395     13.777874
  C      -8.765520     -6.390900     12.461930
  O      -8.508263     -7.577979     12.284160
  N      -8.606620     -5.422999     11.486005
  C      -8.135394     -5.562477     10.172873
  C      -7.822379     -6.807958      9.590352
  C      -7.362205     -6.858948      8.278765
  C      -7.211316     -5.690726      7.543534
  F      -6.758935     -5.811323      6.268523
  C      -7.512391     -4.430358      8.084751
  C      -7.379285     -3.116845      7.387147
  O      -7.685734     -2.082939      7.983333
  C      -6.858411     -3.075424      5.956093
  C      -6.717888     -1.684087      5.409004
  C      -7.788113     -1.034216      4.776782
  C      -7.571154      0.252748      4.291737
  N      -6.417075      0.917601      4.397600
  C      -5.378562      0.312985      5.022466
  C      -5.509886     -1.010624      5.524881
  C      -7.975739     -4.403072      9.411601
  H     -10.075558     -0.571850      6.505559
  H     -10.946896     -0.235337      8.013380
  H     -11.381888      0.659599      6.529820
  H      -8.227653     -0.160837      7.916608
  H      -6.088826     -0.205890      8.590900
  H      -4.077907      0.982662      9.440145
  H      -6.625627      6.972428      8.204265
  H      -7.979262      5.816129      8.147889
  H      -8.327657      4.657412      6.046715
  H      -7.326450      3.266370      4.228720
  H      -4.325144      5.883207      7.162391
  H      -8.221628      3.513768      8.393710
  H       1.581218     -2.781413      6.648580
  H       0.037867     -2.345877      7.442729
  H       0.412544     -4.052513      7.063413
  H       1.220442     -4.107798      4.589555
  H       1.974325     -4.109585      2.342535
  H       1.342078     -4.223502     -0.067354
  H      -2.568937     -2.058628     -0.887424
  H      -4.304546     -2.500899     -0.776921
  H      -5.885502     -1.037857      0.308260
  H      -6.323170      0.898004      1.841922
  H      -1.643958     -0.370126      0.856185
  H      -2.131916     -3.218185      3.354955
  H      -9.459021     -6.676162     14.461387
  H      -8.535553     -5.164018     14.227160
  H     -10.209206     -5.273982     13.637765
  H      -8.843767     -4.472598     11.759006
  H      -7.941953     -7.717271     10.173257
  H      -7.117556     -7.813627      7.812413
  H      -7.533512     -3.685352      5.334008
  H      -5.891771     -3.602749      5.937852
  H      -8.751112     -1.527477      4.646419
  H      -8.379817      0.785486      3.778122
  H      -4.654060     -1.532709      5.952482
  H      -8.207884     -3.423337      9.834150
  N      -3.924338      4.151922      2.244173
  H      -4.867367      4.087496      1.852930
  H      -3.258101      4.011131      1.480304
  H      -3.802570      5.098341      2.614955
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.408667136688
  N      -3.310583      4.264980      5.070861
  Mo     -3.661727      2.593015      3.894213
  N      -4.188741      0.987927      5.124909
  C      -3.181699      0.448376      6.040759
  C      -2.201369      1.546073      6.357663
  N      -1.764604      2.193993      5.090265
  C      -1.104843      3.505185      5.371190
  C      -2.137113      4.497511      5.884600
  C      -0.824191      1.293206      4.346940
  C      -0.862682      1.637220      2.864040
  N      -2.254564      1.855530      2.547569
  H      -1.744769      5.523817      5.781082
  H      -2.347939      4.344915      6.958807
  H      -0.684040      3.862070      4.420801
  H      -0.277667      3.354993      6.083908
  H      -0.417460      0.817933      2.278764
  H      -0.275623      2.545808      2.645301
  H      -1.168290      0.259991      4.494158
  H       0.184724      1.387720      4.782156
  H      -3.653713      0.126814      6.985759
  H      -2.668038     -0.436575      5.624544
  H      -2.693777      2.309536      6.971619
  H      -1.322243      1.165264      6.903666
  C     -10.422761      0.090266      7.045172
  C      -9.454011      1.189181      7.429107
  O      -9.726016      2.385760      7.304520
  N      -8.269299      0.722395      7.951445
  C      -7.192457      1.467258      8.451438
  C      -6.011725      0.773860      8.775729
  C      -4.904825      1.453887      9.268099
  C      -4.970612      2.831128      9.442735
  F      -3.847791      3.474310      9.847388
  C      -6.131752      3.556890      9.143481
  C      -6.186509      5.051497      9.273200
  O      -5.661111      5.651419     10.196771
  C      -6.900616      5.807385      8.135199
  C      -6.423095      5.264014      6.819207
  C      -7.285771      4.565984      5.953159
  C      -6.741599      3.810010      4.921289
  N      -5.418299      3.752466      4.715314
  C      -4.581743      4.524561      5.472185
  C      -5.055605      5.294609      6.538878
  C      -7.240072      2.855032      8.644901
  C       0.658144     -3.060119      6.642226
  C      -0.066922     -2.851648      5.329853
  O      -1.068062     -2.138157      5.223679
  N       0.490103     -3.534577      4.272563
  C       0.076278     -3.526098      2.922424
  C       1.048306     -3.742911      1.930816
  C       0.694699     -3.765911      0.585561
  C      -0.630106     -3.543530      0.231500
  F      -0.951823     -3.585111     -1.087462
  C      -1.628407     -3.335849      1.188625
  C      -3.076898     -3.118676      0.867114
  O      -3.951029     -3.632461      1.549158
  C      -3.428659     -2.120829     -0.247990
  C      -3.750815     -0.840137      0.481121
  C      -5.084342     -0.499065      0.776265
  C      -5.335201      0.554586      1.641308
  N      -4.342785      1.262754      2.202685
  C      -3.043444      0.999554      1.854427
  C      -2.713888     -0.059643      0.991158
  C      -1.258935     -3.348517      2.543573
  C      -9.544012     -5.600632     13.820735
  C      -9.006731     -6.200871     12.537315
  O      -8.777670     -7.399791     12.400327
  N      -8.795015     -5.265271     11.539610
  C      -8.290461     -5.453842     10.245130
  C      -7.991686     -6.723161      9.707624
  C      -7.499912     -6.822946      8.410436
  C      -7.303514     -5.681283      7.644917
  F      -6.824520     -5.853161      6.385766
  C      -7.588142     -4.397259      8.142195
  C      -7.412917     -3.105694      7.411340
  O      -7.713765     -2.051152      7.974220
  C      -6.862701     -3.106748      5.993545
  C      -6.695381     -1.728612      5.425030
  C      -7.760628     -1.084647      4.783189
  C      -7.541289      0.189162      4.271370
  N      -6.384053      0.856449      4.368502
  C      -5.348787      0.255076      5.012027
  C      -5.478666     -1.058508      5.535287
  C      -8.083626     -4.320807      9.455332
  H      -9.923716     -0.701969      6.469241
  H     -10.842363     -0.371027      7.951954
  H     -11.237982      0.522430      6.456845
  H      -8.107428     -0.288656      7.902757
  H      -5.966186     -0.307015      8.626899
  H      -3.984304      0.918127      9.509266
  H      -6.660496      6.870879      8.267991
  H      -7.990481      5.684530      8.232373
  H      -8.358128      4.529428      6.140320
  H      -7.357134      3.172598      4.288591
  H      -4.359124      5.823198      7.191325
  H      -8.154593      3.384439      8.394050
  H       1.717420     -2.775240      6.557864
  H       0.178759     -2.452045      7.415313
  H       0.620656     -4.117591      6.941877
  H       1.365236     -4.016466      4.459236
  H       2.089872     -3.900671      2.218032
  H       1.435530     -3.958272     -0.190299
  H      -2.590724     -1.984849     -0.939565
  H      -4.302550     -2.498015     -0.794108
  H      -5.910703     -1.079950      0.369703
  H      -6.346072      0.827704      1.934813
  H      -1.672282     -0.298293      0.776869
  H      -2.033346     -3.211478      3.292842
  H      -9.774331     -6.410112     14.519681
  H      -8.796896     -4.933768     14.276938
  H     -10.452276     -5.009537     13.632873
  H      -9.014360     -4.301747     11.779390
  H      -8.147940     -7.612051     10.312916
  H      -7.266719     -7.796286      7.978173
  H      -7.537915     -3.717181      5.372358
  H      -5.905274     -3.651117      5.999314
  H      -8.730799     -1.572982      4.669677
  H      -8.351332      0.714052      3.752588
  H      -4.630626     -1.570413      5.986175
  H      -8.305173     -3.324034      9.842725
  N      -3.991708      4.152496      2.260456
  H      -4.938483      4.081691      1.881899
  H      -3.333848      4.023756      1.487314
  H      -3.875559      5.098610      2.632992
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.409748175767
  N      -3.289790      4.255725      5.053003
  Mo     -3.659658      2.570980      3.901675
  N      -4.205539      0.989074      5.152293
  C      -3.210255      0.448890      6.076904
  C      -2.217694      1.540777      6.384602
  N      -1.770253      2.168413      5.110083
  C      -1.094749      3.476120      5.374365
  C      -2.118478      4.487400      5.867596
  C      -0.837550      1.248360      4.381763
  C      -0.862692      1.583558      2.897011
  N      -2.249476      1.811681      2.566162
  H      -1.714825      5.507833      5.750016
  H      -2.338145      4.354063      6.942666
  H      -0.664486      3.814024      4.421689
  H      -0.273286      3.327035      6.093611
  H      -0.419233      0.757414      2.319821
  H      -0.267351      2.485841      2.679050
  H      -1.196080      0.222238      4.530896
  H       0.169901      1.330879      4.822295
  H      -3.689087      0.144287      7.023233
  H      -2.707318     -0.447478      5.674433
  H      -2.703269      2.316920      6.988154
  H      -1.343142      1.158849      6.937580
  C     -10.463573      0.191352      7.109446
  C      -9.488206      1.292550      7.469210
  O      -9.767021      2.488290      7.351428
  N      -8.292450      0.827643      7.965650
  C      -7.208215      1.569993      8.449797
  C      -6.026197      0.873983      8.763876
  C      -4.910755      1.553374      9.241736
  C      -4.969720      2.931366      9.411948
  F      -3.840418      3.575446      9.801769
  C      -6.130671      3.657285      9.119834
  C      -6.175559      5.151174      9.236279
  O      -5.633964      5.756108     10.146454
  C      -6.874393      5.898542      8.081379
  C      -6.396281      5.328804      6.773681
  C      -7.262966      4.625554      5.916377
  C      -6.727049      3.840967      4.903476
  N      -5.404615      3.761328      4.702755
  C      -4.559702      4.538124      5.447824
  C      -5.027128      5.336948      6.498873
  C      -7.247076      2.958003      8.637685
  C       0.613344     -3.014743      6.633933
  C      -0.102186     -2.834206      5.311847
  O      -1.115045     -2.141282      5.186650
  N       0.478273     -3.513313      4.266404
  C       0.074570     -3.523488      2.915257
  C       1.056696     -3.731205      1.931770
  C       0.714688     -3.761864      0.583988
  C      -0.610335     -3.555775      0.220405
  F      -0.925307     -3.598005     -1.100311
  C      -1.616912     -3.360631      1.170917
  C      -3.064244     -3.155792      0.835187
  O      -3.939698     -3.684077      1.502141
  C      -3.411277     -2.145535     -0.268858
  C      -3.734443     -0.869093      0.468679
  C      -5.070374     -0.527905      0.756338
  C      -5.326777      0.524054      1.623171
  N      -4.337426      1.224990      2.197607
  C      -3.035790      0.957862      1.864447
  C      -2.701610     -0.094371      0.994762
  C      -1.259538     -3.366043      2.528631
  C      -9.542173     -5.781761     13.803641
  C      -8.989157     -6.346509     12.510899
  O      -8.736463     -7.537462     12.351569
  N      -8.790637     -5.388226     11.532452
  C      -8.276909     -5.542964     10.237156
  C      -7.954638     -6.796273      9.676653
  C      -7.453744     -6.862853      8.380733
  C      -7.271892     -5.703047      7.639290
  F      -6.780838     -5.839854      6.380372
  C      -7.580645     -4.434920      8.159398
  C      -7.420641     -3.129120      7.452914
  O      -7.738899     -2.089409      8.032759
  C      -6.864118     -3.103109      6.036138
  C      -6.713449     -1.719525      5.472442
  C      -7.780226     -1.081481      4.824312
  C      -7.564297      0.195311      4.315291
  N      -6.409763      0.863864      4.410681
  C      -5.373037      0.268329      5.052553
  C      -5.503686     -1.043036      5.584039
  C      -8.084538     -4.391693      9.470841
  H      -9.976649     -0.607745      6.534049
  H     -10.869440     -0.260137      8.027327
  H     -11.287695      0.619881      6.530453
  H      -8.131527     -0.183852      7.912269
  H      -5.985754     -0.207303      8.620154
  H      -3.989800      1.017434      9.473815
  H      -6.620657      6.960448      8.200484
  H      -7.966196      5.792807      8.175132
  H      -8.336386      4.604821      6.100232
  H      -7.349441      3.198710      4.282684
  H      -4.326268      5.869593      7.143563
  H      -8.162357      3.488918      8.394739
  H       1.668301     -2.712000      6.558401
  H       0.115307     -2.406678      7.395179
  H       0.590956     -4.069508      6.945001
  H       1.362428     -3.974919      4.464682
  H       2.098993     -3.871862      2.225543
  H       1.464068     -3.943739     -0.186315
  H      -2.568744     -2.004607     -0.954533
  H      -4.283763     -2.514826     -0.822764
  H      -5.894650     -1.105297      0.340547
  H      -6.340012      0.796432      1.913195
  H      -1.658644     -0.333882      0.786830
  H      -2.042924     -3.232492      3.270194
  H      -9.763543     -6.609425     14.483984
  H      -8.807143     -5.113915     14.277723
  H     -10.458199     -5.200093     13.624131
  H      -9.028691     -4.433621     11.789416
  H      -8.099377     -7.699103     10.263954
  H      -7.201382     -7.823518      7.931166
  H      -7.524204     -3.720692      5.405626
  H      -5.898026     -3.631923      6.046006
  H      -8.744356     -1.576134      4.701289
  H      -8.373552      0.717028      3.791888
  H      -4.652090     -1.552336      6.033529
  H      -8.324040     -3.406561      9.876570
  N      -3.987265      4.106929      2.244941
  H      -4.939240      4.042749      1.876736
  H      -3.338787      3.959071      1.467178
  H      -3.854950      5.056128      2.604485
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.409864773687
  N      -3.280238      4.236731      5.047082
  Mo     -3.647224      2.548191      3.900350
  N      -4.210653      0.978076      5.154690
  C      -3.229592      0.438005      6.090481
  C      -2.229734      1.525666      6.398907
  N      -1.770194      2.146259      5.124132
  C      -1.090143      3.452852      5.387406
  C      -2.115300      4.468752      5.868597
  C      -0.834470      1.219410      4.408448
  C      -0.845506      1.551109      2.922567
  N      -2.228010      1.784701      2.577332
  H      -1.708727      5.487879      5.748788
  H      -2.345155      4.341975      6.942369
  H      -0.650997      3.785240      4.437211
  H      -0.275097      3.303964      6.113668
  H      -0.400739      0.721371      2.351258
  H      -0.245165      2.450025      2.707786
  H      -1.195578      0.195296      4.553244
  H       0.169404      1.297634      4.857367
  H      -3.716675      0.144700      7.035337
  H      -2.732864     -0.465177      5.697446
  H      -2.714519      2.306566      6.997127
  H      -1.360016      1.142637      6.958793
  C     -10.417389      0.131920      7.151603
  C      -9.459540      1.252571      7.498380
  O      -9.741762      2.441235      7.329364
  N      -8.273343      0.812957      8.037276
  C      -7.202099      1.574377      8.519711
  C      -6.026870      0.889300      8.878262
  C      -4.919706      1.583814      9.354161
  C      -4.980401      2.966634      9.478633
  F      -3.857187      3.623967      9.868502
  C      -6.135347      3.681171      9.143489
  C      -6.182326      5.176465      9.222868
  O      -5.662272      5.799686     10.132740
  C      -6.883019      5.899514      8.051704
  C      -6.395070      5.319872      6.749623
  C      -7.256792      4.615468      5.889145
  C      -6.718803      3.829411      4.880257
  N      -5.395525      3.746935      4.685808
  C      -4.552826      4.523521      5.434792
  C      -5.024487      5.327047      6.482633
  C      -7.243795      2.967019      8.663525
  C       0.558509     -2.955837      6.595186
  C      -0.132131     -2.791668      5.257682
  O      -1.142338     -2.101662      5.103339
  N       0.465262     -3.481259      4.229979
  C       0.075550     -3.503142      2.876136
  C       1.067157     -3.706864      1.901931
  C       0.737067     -3.745063      0.551402
  C      -0.586788     -3.548079      0.178474
  F      -0.894725     -3.597679     -1.143933
  C      -1.601065     -3.354547      1.121680
  C      -3.045887     -3.162140      0.766317
  O      -3.922804     -3.693281      1.427492
  C      -3.389294     -2.133151     -0.320439
  C      -3.704615     -0.865311      0.435424
  C      -5.041735     -0.519806      0.717374
  C      -5.299940      0.524757      1.593201
  N      -4.311673      1.212964      2.182270
  C      -3.009549      0.939494      1.860064
  C      -2.672808     -0.103896      0.981100
  C      -1.256088     -3.355304      2.481638
  C      -9.544616     -5.780033     13.818938
  C      -8.999560     -6.342238     12.521671
  O      -8.746051     -7.532234     12.359082
  N      -8.805540     -5.382282     11.544253
  C      -8.294842     -5.534139     10.247465
  C      -7.968673     -6.785583      9.685160
  C      -7.469644     -6.849149      8.388322
  C      -7.293123     -5.687730      7.648133
  F      -6.803378     -5.820128      6.388205
  C      -7.605567     -4.422100      8.169679
  C      -7.448345     -3.116443      7.463906
  O      -7.768373     -2.076507      8.042858
  C      -6.890560     -3.092543      6.047099
  C      -6.737800     -1.712142      5.474684
  C      -7.795131     -1.076943      4.806428
  C      -7.565415      0.195166      4.288594
  N      -6.409567      0.856893      4.391007
  C      -5.383094      0.267247      5.050045
  C      -5.529558     -1.039079      5.592386
  C      -8.108252     -4.381803      9.481749
  H      -9.909139     -0.689221      6.628342
  H     -10.852560     -0.281640      8.073849
  H     -11.222989      0.531598      6.527317
  H      -8.108937     -0.199269      8.020885
  H      -5.984380     -0.195153      8.769436
  H      -4.004665      1.055788      9.621269
  H      -6.639389      6.965038      8.158285
  H      -7.974303      5.787199      8.143187
  H      -8.331411      4.596872      6.066827
  H      -7.338985      3.188205      4.256662
  H      -4.326173      5.860402      7.129649
  H      -8.155441      3.488778      8.389598
  H       1.615458     -2.656417      6.536691
  H       0.047361     -2.336565      7.338475
  H       0.527301     -4.006697      6.919046
  H       1.347987     -3.939233      4.444407
  H       2.108587     -3.836440      2.204115
  H       1.493392     -3.922776     -0.213158
  H      -2.547741     -1.988099     -1.006756
  H      -4.266916     -2.486829     -0.876242
  H      -5.865625     -1.087684      0.287738
  H      -6.314771      0.798436      1.879022
  H      -1.629222     -0.346042      0.778546
  H      -2.045282     -3.218832      3.217272
  H      -9.763286     -6.609543     14.497995
  H      -8.805471     -5.115070     14.290741
  H     -10.460762     -5.196034     13.647419
  H      -9.043080     -4.428259     11.803873
  H      -8.109148     -7.689485     10.271894
  H      -7.214270     -7.808366      7.937300
  H      -7.548378     -3.713886      5.417695
  H      -5.923521     -3.619627      6.059983
  H      -8.758505     -1.568941      4.673690
  H      -8.364860      0.716991      3.750068
  H      -4.685870     -1.547705      6.058809
  H      -8.350548     -3.397972      9.888939
  N      -3.965510      4.075512      2.233227
  H      -4.916215      4.008871      1.861120
  H      -3.314314      3.925128      1.458155
  H      -3.834946      5.025807      2.590733
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.410299946737
  N      -3.288751      4.222502      5.037595
  Mo     -3.655318      2.527642      3.897837
  N      -4.200585      0.955861      5.159438
  C      -3.208937      0.423345      6.091006
  C      -2.212930      1.516336      6.388932
  N      -1.767558      2.136953      5.110035
  C      -1.092832      3.447193      5.365755
  C      -2.118025      4.461053      5.850457
  C      -0.833470      1.215647      4.385607
  C      -0.848734      1.558563      2.902120
  N      -2.235163      1.784954      2.565711
  H      -1.714473      5.480612      5.724315
  H      -2.338944      4.337548      6.926478
  H      -0.661379      3.779081      4.411819
  H      -0.272349      3.303574      6.087087
  H      -0.401404      0.735294      2.323864
  H      -0.253262      2.461992      2.691470
  H      -1.195732      0.190185      4.524966
  H       0.171159      1.291373      4.833961
  H      -3.688391      0.130946      7.040478
  H      -2.709984     -0.478916      5.696911
  H      -2.696343      2.296413      6.989394
  H      -1.337300      1.137559      6.942484
  C     -10.417216      0.151914      7.155773
  C      -9.451988      1.265443      7.504885
  O      -9.737572      2.456952      7.362196
  N      -8.258516      0.816126      8.020118
  C      -7.185100      1.571600      8.506997
  C      -6.006734      0.886818      8.858932
  C      -4.900161      1.581841      9.337265
  C      -4.964927      2.963679      9.471400
  F      -3.843101      3.620516      9.863409
  C      -6.122193      3.678299      9.142430
  C      -6.172856      5.173989      9.224190
  O      -5.646560      5.799881     10.128940
  C      -6.876306      5.893714      8.053851
  C      -6.395163      5.306286      6.754012
  C      -7.260788      4.593348      5.904100
  C      -6.726075      3.800355      4.898463
  N      -5.403609      3.721352      4.696502
  C      -4.559050      4.505602      5.433404
  C      -5.026193      5.314000      6.478923
  C      -7.229002      2.963804      8.660326
  C       0.529995     -3.029963      6.581597
  C      -0.155609     -2.839781      5.244859
  O      -1.195154     -2.189570      5.110201
  N       0.481479     -3.461486      4.197060
  C       0.111269     -3.449039      2.836838
  C       1.123366     -3.590467      1.872152
  C       0.813603     -3.598727      0.516257
  C      -0.510422     -3.435877      0.127641
  F      -0.795096     -3.457871     -1.200601
  C      -1.544609     -3.303250      1.059199
  C      -2.990982     -3.148663      0.693149
  O      -3.857443     -3.728060      1.327318
  C      -3.356242     -2.108932     -0.376699
  C      -3.691516     -0.861413      0.404642
  C      -5.030986     -0.544279      0.705898
  C      -5.297725      0.483133      1.599493
  N      -4.315015      1.180694      2.188662
  C      -3.011467      0.934381      1.848500
  C      -2.666839     -0.090280      0.951258
  C      -1.218442     -3.330964      2.424110
  C      -9.630838     -5.754500     13.852099
  C      -9.078003     -6.325067     12.561759
  O      -8.835127     -7.518145     12.404277
  N      -8.864251     -5.368992     11.584352
  C      -8.341574     -5.528738     10.293267
  C      -8.022753     -6.784771      9.736915
  C      -7.512097     -6.856336      8.445001
  C      -7.317169     -5.698589      7.703708
  F      -6.816885     -5.839892      6.448930
  C      -7.621816     -4.428144      8.219733
  C      -7.447661     -3.124995      7.512524
  O      -7.759194     -2.081772      8.090347
  C      -6.883331     -3.107234      6.099038
  C      -6.727019     -1.730564      5.519226
  C      -7.787216     -1.099065      4.852889
  C      -7.559854      0.166686      4.320174
  N      -6.401539      0.828044      4.407679
  C      -5.371965      0.241691      5.067532
  C      -5.515490     -1.058411      5.624582
  C      -8.135892     -4.379888      9.527027
  H      -9.915028     -0.671276      6.630161
  H     -10.854508     -0.260362      8.077713
  H     -11.221039      0.558912      6.533926
  H      -8.097335     -0.197123      7.987580
  H      -5.960977     -0.197888      8.745469
  H      -3.979743      1.059546      9.600500
  H      -6.631267      6.959571      8.154519
  H      -7.967419      5.782733      8.150092
  H      -8.334218      4.573459      6.088575
  H      -7.348049      3.153148      4.282745
  H      -4.325478      5.854534      7.117218
  H      -8.142025      3.485089      8.390128
  H       1.574726     -2.687315      6.544632
  H      -0.011403     -2.461678      7.343983
  H       0.537922     -4.093107      6.864008
  H       1.378421     -3.893124      4.406077
  H       2.163598     -3.697103      2.187051
  H       1.586322     -3.729975     -0.241247
  H      -2.519420     -1.933845     -1.061800
  H      -4.227076     -2.471423     -0.937126
  H      -5.849661     -1.120169      0.276987
  H      -6.313672      0.736318      1.898746
  H      -1.621777     -0.309054      0.731353
  H      -2.021257     -3.241057      3.151759
  H      -9.871920     -6.580377     14.527972
  H      -8.887026     -5.101958     14.333803
  H     -10.534777     -5.155349     13.668653
  H      -9.094730     -4.412046     11.839617
  H      -8.178107     -7.685838     10.324240
  H      -7.262068     -7.819080      7.998549
  H      -7.540567     -3.729348      5.469816
  H      -5.918141     -3.637559      6.117161
  H      -8.753485     -1.589693      4.732631
  H      -8.363051      0.683860      3.783019
  H      -4.670751     -1.562024      6.093438
  H      -8.372715     -3.392859      9.929744
  N      -4.004190      4.050180      2.234070
  H      -4.961086      3.983284      1.878765
  H      -3.365931      3.896286      1.448951
  H      -3.867031      5.001919      2.585046
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.410527208986
  N      -3.287914      4.190903      5.037898
  Mo     -3.660626      2.491219      3.905148
  N      -4.203588      0.925188      5.175667
  C      -3.208332      0.394844      6.105955
  C      -2.209347      1.486391      6.395611
  N      -1.768847      2.102360      5.113531
  C      -1.092178      3.412452      5.363123
  C      -2.113689      4.430501      5.846053
  C      -0.838889      1.179636      4.386016
  C      -0.853332      1.527477      2.903434
  N      -2.240729      1.754634      2.571360
  H      -1.707450      5.448249      5.713746
  H      -2.330873      4.312902      6.923500
  H      -0.662593      3.740421      4.406982
  H      -0.270081      3.270076      6.082984
  H      -0.408169      0.705094      2.322409
  H      -0.256402      2.430530      2.694312
  H      -1.207886      0.155066      4.522376
  H       0.165873      1.249164      4.835541
  H      -3.684696      0.107390      7.058877
  H      -2.712697     -0.509741      5.712728
  H      -2.688072      2.269590      6.995828
  H      -1.332413      1.106632      6.946420
  C     -10.418582      0.171858      7.171480
  C      -9.445302      1.279596      7.517055
  O      -9.729025      2.472626      7.383258
  N      -8.248788      0.824254      8.021270
  C      -7.172636      1.575578      8.509131
  C      -5.994245      0.889243      8.858838
  C      -4.887328      1.582734      9.338700
  C      -4.951735      2.964348      9.476668
  F      -3.830245      3.618611      9.872055
  C      -6.108232      3.681224      9.148152
  C      -6.158326      5.177383      9.227452
  O      -5.623922      5.806051     10.125724
  C      -6.858618      5.894203      8.054388
  C      -6.384519      5.294761      6.758280
  C      -7.256121      4.579386      5.916239
  C      -6.726837      3.777401      4.914088
  N      -5.405189      3.693088      4.708087
  C      -4.555632      4.478553      5.437066
  C      -5.016423      5.293994      6.479173
  C      -7.214888      2.967831      8.664686
  C       0.608745     -2.953182      6.510152
  C      -0.095299     -2.781759      5.180538
  O      -1.156232     -2.164784      5.057862
  N       0.556443     -3.373646      4.124250
  C       0.179263     -3.368128      2.765393
  C       1.192947     -3.468780      1.797096
  C       0.879604     -3.477083      0.442221
  C      -0.449945     -3.356450      0.057555
  F      -0.735322     -3.377242     -1.270547
  C      -1.486476     -3.268173      0.991500
  C      -2.938090     -3.156881      0.629443
  O      -3.784045     -3.781260      1.248979
  C      -3.337944     -2.108455     -0.419251
  C      -3.684567     -0.879988      0.387301
  C      -5.024569     -0.588338      0.709292
  C      -5.296397      0.421754      1.620673
  N      -4.317707      1.125855      2.209187
  C      -3.014314      0.903912      1.850719
  C      -2.664911     -0.101979      0.934648
  C      -1.155581     -3.294692      2.355801
  C      -9.748062     -5.731078     13.877361
  C      -9.185858     -6.309705     12.594711
  O      -8.953962     -7.505739     12.442174
  N      -8.951718     -5.357753     11.617836
  C      -8.414831     -5.524924     10.333569
  C      -8.097831     -6.784783      9.784701
  C      -7.572952     -6.863510      8.498990
  C      -7.362085     -5.709443      7.756375
  F      -6.848454     -5.858740      6.507906
  C      -7.664083     -4.435033      8.265222
  C      -7.474236     -3.134472      7.556309
  O      -7.784122     -2.088199      8.129139
  C      -6.901227     -3.123393      6.147523
  C      -6.738086     -1.750553      5.560728
  C      -7.796260     -1.120963      4.890097
  C      -7.564743      0.137871      4.343417
  N      -6.403434      0.796333      4.422868
  C      -5.376560      0.212625      5.091045
  C      -5.523830     -1.080877      5.661863
  C      -8.192676     -4.379626      9.566436
  H      -9.921248     -0.663369      6.660561
  H     -10.869217     -0.223080      8.094703
  H     -11.212662      0.580269      6.538200
  H      -8.094394     -0.189831      7.986142
  H      -5.949314     -0.195712      8.743889
  H      -3.964931      1.063083      9.602117
  H      -6.606995      6.959296      8.146912
  H      -7.950181      5.790428      8.153903
  H      -8.328954      4.565063      6.104426
  H      -7.352945      3.128907      4.303718
  H      -4.311630      5.836381      7.111227
  H      -8.127620      3.489891      8.394970
  H       1.642914     -2.581050      6.462895
  H       0.058794     -2.401379      7.278519
  H       0.649529     -4.015736      6.791822
  H       1.469109     -3.774483      4.325488
  H       2.236879     -3.541926      2.109182
  H       1.654222     -3.576133     -0.318197
  H      -2.513963     -1.905560     -1.112388
  H      -4.209275     -2.478965     -0.973306
  H      -5.839503     -1.170609      0.281921
  H      -6.312227      0.655865      1.934144
  H      -1.619487     -0.300190      0.698167
  H      -1.957910     -3.239026      3.087061
  H     -10.011979     -6.553267     14.549179
  H      -9.000388     -5.091290     14.370057
  H     -10.639423     -5.117087     13.681930
  H      -9.176037     -4.398171     11.868535
  H      -8.266091     -7.683054     10.372695
  H      -7.324139     -7.829185      8.058261
  H      -7.557159     -3.745646      5.517082
  H      -5.938034     -3.657136      6.172376
  H      -8.765687     -1.608109      4.776790
  H      -8.366926      0.651900      3.801870
  H      -4.681615     -1.581685      6.137525
  H      -8.427910     -3.389891      9.963426
  N      -4.021501      4.007542      2.239717
  H      -4.981322      3.941643      1.892687
  H      -3.390012      3.848353      1.450176
  H      -3.879099      4.960852      2.584200
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.410772662883
  N      -3.290078      4.187031      5.023358
  Mo     -3.662037      2.480479      3.898717
  N      -4.199166      0.923342      5.181400
  C      -3.200644      0.399361      6.111425
  C      -2.199670      1.492341      6.390024
  N      -1.766255      2.103492      5.103577
  C      -1.091781      3.416373      5.345705
  C      -2.114547      4.433804      5.826433
  C      -0.836952      1.181114      4.376505
  C      -0.852360      1.529124      2.894449
  N      -2.240843      1.753123      2.564466
  H      -1.711298      5.451917      5.687214
  H      -2.328537      4.321938      6.905136
  H      -0.665049      3.741551      4.387511
  H      -0.267801      3.279163      6.064380
  H      -0.408210      0.706176      2.313392
  H      -0.256264      2.432233      2.683436
  H      -1.206834      0.156827      4.510123
  H       0.167832      1.248679      4.826387
  H      -3.671997      0.119030      7.068780
  H      -2.707608     -0.508094      5.719847
  H      -2.675043      2.277725      6.990071
  H      -1.319379      1.115520      6.937466
  C     -10.401863      0.174833      7.164840
  C      -9.429769      1.283917      7.509467
  O      -9.711351      2.475781      7.361621
  N      -8.237343      0.832136      8.027145
  C      -7.166617      1.586155      8.522755
  C      -5.993655      0.900534      8.890243
  C      -4.891009      1.595027      9.377252
  C      -4.953868      2.977963      9.504262
  F      -3.835096      3.632408      9.907280
  C      -6.105197      3.694800      9.158202
  C      -6.153280      5.191428      9.225337
  O      -5.622018      5.826006     10.121320
  C      -6.852456      5.900283      8.046773
  C      -6.380918      5.292658      6.753261
  C      -7.255009      4.572827      5.917893
  C      -6.729149      3.767017      4.917265
  N      -5.408463      3.683710      4.705425
  C      -4.556605      4.472722      5.427881
  C      -5.013736      5.291329      6.469502
  C      -7.207964      2.979339      8.668339
  C       0.541287     -3.044149      6.515563
  C      -0.145322     -2.847874      5.180429
  O      -1.219723     -2.254012      5.059246
  N       0.537746     -3.389687      4.116779
  C       0.179219     -3.352586      2.753169
  C       1.207509     -3.403301      1.796517
  C       0.912111     -3.381848      0.437497
  C      -0.415147     -3.281677      0.038999
  F      -0.684308     -3.271974     -1.292773
  C      -1.464721     -3.241232      0.961303
  C      -2.913474     -3.153498      0.581135
  O      -3.751938     -3.817502      1.168741
  C      -3.323648     -2.095802     -0.453286
  C      -3.674327     -0.877566      0.367248
  C      -5.014963     -0.596881      0.696185
  C      -5.290364      0.404917      1.615921
  N      -4.314489      1.110374      2.206976
  C      -3.011075      0.899604      1.842281
  C      -2.658153     -0.095898      0.916966
  C      -1.151435     -3.296901      2.328270
  C      -9.774406     -5.738214     13.889530
  C      -9.207434     -6.314950     12.608205
  O      -8.977563     -7.511110     12.454110
  N      -8.966451     -5.361448     11.634600
  C      -8.420868     -5.526455     10.353852
  C      -8.095461     -6.785047      9.806950
  C      -7.562163     -6.861568      8.524710
  C      -7.351065     -5.706669      7.783484
  F      -6.829108     -5.854230      6.538184
  C      -7.661015     -4.433413      8.290297
  C      -7.471574     -3.132215      7.582411
  O      -7.784516     -2.086291      8.154558
  C      -6.895054     -3.120960      6.175857
  C      -6.734209     -1.750447      5.582149
  C      -7.789184     -1.129510      4.898006
  C      -7.554452      0.123643      4.339016
  N      -6.394174      0.783182      4.417671
  C      -5.371465      0.209900      5.100523
  C      -5.522411     -1.077382      5.685085
  C      -8.198131     -4.380228      9.588247
  H      -9.898438     -0.681537      6.697224
  H     -10.887121     -0.184367      8.085195
  H     -11.171154      0.571360      6.494363
  H      -8.086455     -0.182658      8.001528
  H      -5.949817     -0.184676      8.782983
  H      -3.972100      1.077578      9.655541
  H      -6.600803      6.965998      8.131608
  H      -7.943971      5.798222      8.148663
  H      -8.327023      4.558344      6.110641
  H      -7.356721      3.115863      4.311162
  H      -4.306738      5.837241      7.095988
  H      -8.117462      3.500002      8.385523
  H       1.569761     -2.654381      6.495260
  H      -0.029907     -2.523070      7.289888
  H       0.594877     -4.113370      6.768462
  H       1.456222     -3.776004      4.319966
  H       2.248553     -3.461775      2.121148
  H       1.698168     -3.442158     -0.315190
  H      -2.504917     -1.878384     -1.148823
  H      -4.195688     -2.466076     -1.006107
  H      -5.827517     -1.182035      0.268133
  H      -6.306923      0.629817      1.934211
  H      -1.612262     -0.283009      0.673674
  H      -1.962984     -3.278517      3.051133
  H     -10.050308     -6.561743     14.554893
  H      -9.024076     -5.108463     14.391074
  H     -10.658807     -5.114870     13.692134
  H      -9.190794     -4.402114     11.885946
  H      -8.264316     -7.684019     10.393693
  H      -7.306774     -7.826207      8.085465
  H      -7.546342     -3.747791      5.545116
  H      -5.929535     -3.650505      6.203738
  H      -8.757299     -1.618432      4.782491
  H      -8.353082      0.630584      3.785618
  H      -4.683082     -1.572448      6.172047
  H      -8.439962     -3.391506      9.983810
  N      -4.044889      3.984943      2.227762
  H      -5.007106      3.911288      1.888864
  H      -3.419049      3.826046      1.433641
  H      -3.905618      4.940959      2.566011
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.411004504455
  N      -3.287470      4.163118      5.014762
  Mo     -3.658729      2.450416      3.897848
  N      -4.193250      0.901592      5.189820
  C      -3.194268      0.380241      6.120283
  C      -2.191107      1.473437      6.392302
  N      -1.760963      2.081401      5.102975
  C      -1.087878      3.396200      5.340047
  C      -2.111950      4.414517      5.816370
  C      -0.831643      1.159769      4.375767
  C      -0.843867      1.513803      2.894711
  N      -2.232757      1.736274      2.563300
  H      -1.709646      5.432387      5.672437
  H      -2.326003      4.307713      6.895569
  H      -0.661319      3.718438      4.380891
  H      -0.263945      3.262386      6.059325
  H      -0.398468      0.693036      2.311579
  H      -0.248095      2.417884      2.688088
  H      -1.203960      0.135751      4.503078
  H       0.172219      1.223246      4.828380
  H      -3.663831      0.105280      7.080048
  H      -2.703952     -0.529762      5.731471
  H      -2.663976      2.260876      6.991765
  H      -1.309369      1.097880      6.938336
  C     -10.402736      0.164569      7.203472
  C      -9.426997      1.274484      7.534104
  O      -9.708961      2.465386      7.379338
  N      -8.232774      0.825425      8.049699
  C      -7.160669      1.581051      8.539009
  C      -5.987174      0.896307      8.906831
  C      -4.883112      1.592583      9.388110
  C      -4.945058      2.976208      9.509828
  F      -3.825263      3.631474      9.908635
  C      -6.096068      3.692143      9.161351
  C      -6.141980      5.188994      9.218236
  O      -5.613224      5.828566     10.112154
  C      -6.843743      5.891473      8.037183
  C      -6.375381      5.278099      6.744935
  C      -7.251072      4.554298      5.914794
  C      -6.727306      3.742473      4.918175
  N      -5.407039      3.657123      4.704786
  C      -4.553599      4.450173      5.420580
  C      -5.008869      5.274764      6.458807
  C      -7.200154      2.974920      8.676856
  C       0.493483     -3.044940      6.484041
  C      -0.174135     -2.838650      5.140666
  O      -1.265477     -2.278027      5.012343
  N       0.541453     -3.340292      4.078916
  C       0.201893     -3.291135      2.711197
  C       1.244909     -3.298958      1.769375
  C       0.968744     -3.265824      0.406526
  C      -0.355133     -3.197007     -0.009665
  F      -0.606226     -3.176099     -1.344932
  C      -1.418148     -3.199000      0.897906
  C      -2.863098     -3.149546      0.496336
  O      -3.689452     -3.843769      1.064986
  C      -3.291710     -2.075879     -0.512557
  C      -3.648786     -0.877324      0.334505
  C      -4.990354     -0.617193      0.676928
  C      -5.271768      0.369764      1.611388
  N      -4.300150      1.077694      2.206458
  C      -2.996925      0.883018      1.834048
  C      -2.638222     -0.093861      0.891943
  C      -1.123589     -3.265041      2.268247
  C      -9.835270     -5.712957     13.915205
  C      -9.267410     -6.295270     12.636812
  O      -9.046538     -7.493333     12.484712
  N      -9.011142     -5.344231     11.664773
  C      -8.457845     -5.514332     10.388045
  C      -8.135272     -6.775505      9.845428
  C      -7.594072     -6.856959      8.566722
  C      -7.372741     -5.704399      7.824876
  F      -6.843185     -5.856316      6.583234
  C      -7.679413     -4.428978      8.327498
  C      -7.479717     -3.130510      7.617796
  O      -7.783170     -2.080903      8.188309
  C      -6.901806     -3.126597      6.212175
  C      -6.737404     -1.759738      5.610694
  C      -7.790816     -1.139428      4.923094
  C      -7.551831      0.109569      4.356170
  N      -6.389006      0.764581      4.429090
  C      -5.367960      0.192433      5.114727
  C      -5.523748     -1.090145      5.708563
  C      -8.224248     -4.370651      9.621942
  H      -9.901332     -0.713504      6.776189
  H     -10.912709     -0.155916      8.124879
  H     -11.153461      0.547727      6.504531
  H      -8.085463     -0.190144      8.032124
  H      -5.944478     -0.189560      8.804406
  H      -3.963023      1.077595      9.666850
  H      -6.591380      6.957466      8.115974
  H      -7.935164      5.790933      8.142555
  H      -8.322699      4.540563      6.109722
  H      -7.356081      3.087914      4.316952
  H      -4.300591      5.823662      7.081308
  H      -8.109883      3.494383      8.392592
  H       1.513889     -2.634156      6.489524
  H      -0.102120     -2.550420      7.257424
  H       0.564535     -4.117415      6.718479
  H       1.467327     -3.704276      4.289980
  H       2.282423     -3.334077      2.108456
  H       1.766662     -3.293686     -0.335541
  H      -2.481164     -1.835433     -1.210207
  H      -4.164939     -2.444102     -1.064587
  H      -5.798960     -1.205439      0.245477
  H      -6.289055      0.579203      1.938734
  H      -1.591812     -0.264615      0.639018
  H      -1.945359     -3.279910      2.980006
  H     -10.130646     -6.533855     14.575507
  H      -9.077650     -5.098645     14.424983
  H     -10.706933     -5.073238     13.713784
  H      -9.228768     -4.382874     11.914407
  H      -8.312856     -7.672598     10.432521
  H      -7.340445     -7.823567      8.130785
  H      -7.553917     -3.754811      5.583471
  H      -5.937444     -3.658197      6.243056
  H      -8.760802     -1.624840      4.811294
  H      -8.348818      0.615707      3.799655
  H      -4.685957     -1.584564      6.199111
  H      -8.463627     -3.379970     10.014113
  N      -4.061774      3.943776      2.222341
  H      -5.028144      3.868279      1.895447
  H      -3.445453      3.780560      1.421595
  H      -3.918495      4.901728      2.553480
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.411229496813
  N      -3.288102      4.139789      5.011546
  Mo     -3.664241      2.424689      3.898784
  N      -4.203816      0.886620      5.199587
  C      -3.206176      0.362571      6.128982
  C      -2.197020      1.451255      6.397095
  N      -1.766435      2.055561      5.106142
  C      -1.090386      3.369501      5.340975
  C      -2.112969      4.391221      5.813177
  C      -0.840140      1.131935      4.378946
  C      -0.847981      1.490796      2.898961
  N      -2.235862      1.717126      2.565343
  H      -1.708782      5.408013      5.666692
  H      -2.328539      4.288008      6.892438
  H      -0.661635      3.688830      4.381932
  H      -0.267900      3.235257      6.061780
  H      -0.405365      0.669312      2.314534
  H      -0.248551      2.393047      2.695490
  H      -1.219346      0.109503      4.500136
  H       0.163130      1.187905      4.833752
  H      -3.675059      0.091478      7.090059
  H      -2.721530     -0.550086      5.739970
  H      -2.664526      2.241829      6.996632
  H      -1.315842      1.072605      6.941873
  C     -10.383956      0.150283      7.241723
  C      -9.408137      1.263580      7.559346
  O      -9.693219      2.452544      7.395946
  N      -8.211875      0.822074      8.076319
  C      -7.141451      1.584121      8.558769
  C      -5.963831      0.904523      8.922355
  C      -4.860813      1.605687      9.397532
  C      -4.927095      2.989597      9.515689
  F      -3.808377      3.649744      9.909142
  C      -6.081721      3.700529      9.168931
  C      -6.131153      5.197032      9.219150
  O      -5.597798      5.841445     10.106900
  C      -6.831828      5.894269      8.034240
  C      -6.368567      5.273197      6.743485
  C      -7.249078      4.551283      5.916989
  C      -6.730506      3.733776      4.921966
  N      -5.411419      3.640859      4.706418
  C      -4.552751      4.432230      5.418361
  C      -5.002595      5.261921      6.455019
  C      -7.185765      2.977766      8.692135
  C       0.505162     -3.024977      6.450852
  C      -0.159375     -2.816735      5.106265
  O      -1.260219     -2.275856      4.977676
  N       0.572406     -3.289210      4.042454
  C       0.236126     -3.236388      2.674305
  C       1.282952     -3.205161      1.737474
  C       1.012317     -3.164429      0.373799
  C      -0.311277     -3.127195     -0.047080
  F      -0.558153     -3.095218     -1.383081
  C      -1.377573     -3.170870      0.855505
  C      -2.820758     -3.156708      0.442206
  O      -3.630112     -3.889553      0.986144
  C      -3.271366     -2.074591     -0.546161
  C      -3.633681     -0.888448      0.316027
  C      -4.976189     -0.646403      0.667824
  C      -5.264908      0.330245      1.610919
  N      -4.298674      1.042910      2.208510
  C      -2.995330      0.863663      1.830340
  C      -2.629791     -0.098753      0.876661
  C      -1.088210     -3.244208      2.226297
  C      -9.900341     -5.690254     13.925833
  C      -9.330890     -6.277797     12.650642
  O      -9.121586     -7.478031     12.499500
  N      -9.057827     -5.329225     11.680905
  C      -8.496762     -5.504414     10.408357
  C      -8.174181     -6.767934      9.871210
  C      -7.624491     -6.854229      8.596485
  C      -7.394988     -5.704300      7.853097
  F      -6.857162     -5.860894      6.615485
  C      -7.701144     -4.426794      8.350268
  C      -7.493146     -3.130953      7.638357
  O      -7.791246     -2.078238      8.205838
  C      -6.917354     -3.133847      6.231970
  C      -6.751784     -1.769679      5.623921
  C      -7.802728     -1.151955      4.930061
  C      -7.560205      0.093974      4.357456
  N      -6.397129      0.748320      4.430572
  C      -5.378968      0.178697      5.122137
  C      -5.538206     -1.100666      5.721657
  C      -8.254470     -4.363446      9.640901
  H      -9.881844     -0.754144      6.875590
  H     -10.933247     -0.116649      8.157696
  H     -11.104309      0.509951      6.499365
  H      -8.062247     -0.192942      8.067030
  H      -5.918538     -0.181114      8.820949
  H      -3.938203      1.094199      9.673407
  H      -6.574750      6.959608      8.106335
  H      -7.923447      5.799302      8.142892
  H      -8.320376      4.542998      6.113660
  H      -7.363407      3.079939      4.324229
  H      -4.290608      5.809319      7.074692
  H      -8.098799      3.492610      8.409784
  H       1.523161     -2.608573      6.462987
  H      -0.096664     -2.538847      7.224777
  H       0.581146     -4.098389      6.679317
  H       1.505997     -3.633092      4.253318
  H       2.319526     -3.215132      2.081024
  H       1.813821     -3.161119     -0.364893
  H      -2.470629     -1.817534     -1.249292
  H      -4.147617     -2.444907     -1.091875
  H      -5.780123     -1.240471      0.235469
  H      -6.283241      0.526299      1.943530
  H      -1.582518     -0.254819      0.617960
  H      -1.911969     -3.292253      2.934423
  H     -10.219891     -6.508248     14.578503
  H      -9.134180     -5.096215     14.446852
  H     -10.755701     -5.030268     13.720341
  H      -9.268077     -4.365875     11.929119
  H      -8.358716     -7.662981     10.459288
  H      -7.370336     -7.822663      8.164922
  H      -7.569995     -3.764396      5.606129
  H      -5.952961     -3.665361      6.264068
  H      -8.773034     -1.636274      4.818058
  H      -8.354854      0.598048      3.795671
  H      -4.702208     -1.593421      6.217254
  H      -8.493208     -3.370914     10.028781
  N      -4.082548      3.908509      2.218630
  H      -5.050452      3.827832      1.897521
  H      -3.470002      3.746397      1.414707
  H      -3.941941      4.868255      2.545905
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.411414294415
  N      -3.286511      4.116396      5.003728
  Mo     -3.666946      2.396761      3.898631
  N      -4.202506      0.867403      5.209259
  C      -3.200763      0.344056      6.134921
  C      -2.187872      1.431111      6.394696
  N      -1.763495      2.032220      5.100314
  C      -1.087437      3.347201      5.329321
  C      -2.108718      4.370413      5.800977
  C      -0.840712      1.109322      4.368710
  C      -0.850799      1.473458      2.889501
  N      -2.239974      1.700812      2.559554
  H      -1.704906      5.386713      5.650203
  H      -2.321145      4.270572      6.881196
  H      -0.661478      3.664050      4.368297
  H      -0.262922      3.215092      6.048209
  H      -0.410969      0.652588      2.302012
  H      -0.250479      2.375261      2.687081
  H      -1.222840      0.087403      4.486685
  H       0.163717      1.161505      4.821541
  H      -3.665198      0.076366      7.099016
  H      -2.720077     -0.570435      5.745471
  H      -2.650107      2.224129      6.995081
  H      -1.304531      1.051840      6.935498
  C     -10.385491      0.172904      7.240576
  C      -9.402923      1.278644      7.562707
  O      -9.678557      2.469187      7.394317
  N      -8.212041      0.830007      8.085769
  C      -7.137733      1.585999      8.569608
  C      -5.964231      0.899497      8.934016
  C      -4.857655      1.594559      9.409542
  C      -4.915595      2.979175      9.525567
  F      -3.792990      3.632745      9.918179
  C      -6.065803      3.696733      9.177496
  C      -6.105117      5.193768      9.221490
  O      -5.575251      5.838951     10.110878
  C      -6.809738      5.889553      8.038064
  C      -6.355515      5.262320      6.747305
  C      -7.242107      4.538258      5.929385
  C      -6.730021      3.714671      4.935754
  N      -5.412574      3.618295      4.713219
  C      -4.548690      4.411860      5.415694
  C      -4.991282      5.247199      6.450848
  C      -7.174398      2.979832      8.702214
  C       0.507158     -2.995244      6.422538
  C      -0.153411     -2.789163      5.075640
  O      -1.265937     -2.273675      4.944635
  N       0.598175     -3.229060      4.011678
  C       0.267850     -3.172474      2.642288
  C       1.318235     -3.097129      1.712074
  C       1.053833     -3.049831      0.347366
  C      -0.268025     -3.049233     -0.080435
  F      -0.508240     -3.009239     -1.417540
  C      -1.337445     -3.137170      0.815429
  C      -2.778227     -3.162174      0.392208
  O      -3.565329     -3.937277      0.909483
  C      -3.256059     -2.075739     -0.577714
  C      -3.624600     -0.904004      0.301194
  C      -4.966583     -0.685472      0.670005
  C      -5.260205      0.279029      1.623819
  N      -4.298250      1.001098      2.217310
  C      -2.996490      0.843624      1.824461
  C      -2.626769     -0.104249      0.858270
  C      -1.053320     -3.218119      2.186740
  C      -9.963341     -5.672229     13.940806
  C      -9.393808     -6.265067     12.668156
  O      -9.202049     -7.468053     12.515385
  N      -9.099469     -5.318398     11.702791
  C      -8.532437     -5.498920     10.433669
  C      -8.217432     -6.765394      9.898934
  C      -7.661059     -6.856939      8.627473
  C      -7.417729     -5.709415      7.884831
  F      -6.873661     -5.871280      6.650599
  C      -7.715657     -4.429012      8.379814
  C      -7.493411     -3.135295      7.668319
  O      -7.778806     -2.079321      8.236489
  C      -6.924271     -3.144336      6.259170
  C      -6.756040     -1.782257      5.647128
  C      -7.806384     -1.164319      4.952835
  C      -7.560858      0.077553      4.372988
  N      -6.395684      0.729167      4.441236
  C      -5.378712      0.160108      5.135415
  C      -5.540412     -1.115972      5.740858
  C      -8.275713     -4.360339      9.667291
  H      -9.889540     -0.756929      6.935545
  H     -10.984231     -0.041638      8.139211
  H     -11.063202      0.517476      6.451967
  H      -8.069137     -0.185847      8.080082
  H      -5.925588     -0.186474      8.832347
  H      -3.938106      1.077673      9.686494
  H      -6.548719      6.954279      8.105142
  H      -7.901072      5.798474      8.152969
  H      -8.312223      4.532150      6.132352
  H      -7.367375      3.058074      4.345640
  H      -4.274888      5.796134      7.064059
  H      -8.084118      3.499829      8.418411
  H       1.521246     -2.569761      6.441774
  H      -0.103355     -2.518713      7.195643
  H       0.591700     -4.068977      6.646537
  H       1.539494     -3.549757      4.224491
  H       2.352665     -3.078051      2.061616
  H       1.858838     -3.012850     -0.386579
  H      -2.466991     -1.800613     -1.287060
  H      -4.134197     -2.452114     -1.116082
  H      -5.766031     -1.288223      0.241269
  H      -6.277901      0.458127      1.967667
  H      -1.580188     -0.241025      0.586507
  H      -1.878578     -3.300338      2.889902
  H     -10.312918     -6.486357     14.582887
  H      -9.186851     -5.104663     14.475929
  H     -10.797361     -4.986730     13.731442
  H      -9.298032     -4.352742     11.951523
  H      -8.413286     -7.658558     10.486208
  H      -7.412226     -7.827682      8.197996
  H      -7.581587     -3.774047      5.637566
  H      -5.961567     -3.679127      6.288491
  H      -8.778935     -1.645463      4.846104
  H      -8.354841      0.580872      3.809632
  H      -4.705522     -1.608163      6.238427
  H      -8.507984     -3.365544     10.053310
  N      -4.112872      3.870072      2.216670
  H      -5.084351      3.784098      1.908332
  H      -3.509521      3.708544      1.405690
  H      -3.972957      4.831752      2.538677
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.411604926946
  N      -3.287972      4.100091      4.999216
  Mo     -3.672627      2.378191      3.899744
  N      -4.207661      0.856834      5.218487
  C      -3.202838      0.332107      6.140590
  C      -2.186976      1.416806      6.396006
  N      -1.765303      2.014743      5.099798
  C      -1.089001      3.330118      5.324851
  C      -2.108990      4.355370      5.794342
  C      -0.845912      1.091805      4.365430
  C      -0.855957      1.460896      2.887291
  N      -2.245140      1.692316      2.557056
  H      -1.704841      5.371103      5.641098
  H      -2.320483      4.257667      6.875005
  H      -0.663437      3.644476      4.362911
  H      -0.264095      3.199438      6.043606
  H      -0.418628      0.640297      2.297426
  H      -0.253126      2.361614      2.687794
  H      -1.232048      0.071137      4.481008
  H       0.159295      1.140013      4.817098
  H      -3.665192      0.064661      7.105805
  H      -2.724352     -0.583296      5.749574
  H      -2.645082      2.212442      6.996037
  H      -1.303184      1.036000      6.935019
  C     -10.356289      0.166299      7.250065
  C      -9.375656      1.273868      7.570849
  O      -9.658383      2.463715      7.409024
  N      -8.180275      0.829727      8.086987
  C      -7.105424      1.590388      8.564010
  C      -5.923913      0.909224      8.912602
  C      -4.817223      1.608698      9.381465
  C      -4.882687      2.992295      9.504780
  F      -3.760616      3.651379      9.889044
  C      -6.040897      3.704237      9.172153
  C      -6.087766      5.200939      9.221728
  O      -5.550791      5.846557     10.106493
  C      -6.793496      5.896398      8.038806
  C      -6.347148      5.262905      6.748582
  C      -7.239356      4.537902      5.937901
  C      -6.732807      3.707667      4.946224
  N      -5.416878      3.605563      4.719025
  C      -4.548006      4.400200      5.413778
  C      -4.984175      5.241915      6.446079
  C      -7.150090      2.983126      8.704773
  C       0.442505     -3.013562      6.418834
  C      -0.201086     -2.798383      5.065256
  O      -1.327992     -2.316879      4.925714
  N       0.582377     -3.191169      4.005371
  C       0.270783     -3.121745      2.632248
  C       1.331073     -2.999306      1.718317
  C       1.083865     -2.938656      0.350644
  C      -0.231508     -2.970624     -0.096019
  F      -0.454073     -2.915083     -1.435747
  C      -1.309662     -3.104486      0.783541
  C      -2.745002     -3.162150      0.343724
  O      -3.514474     -3.970748      0.835385
  C      -3.243375     -2.067838     -0.606175
  C      -3.619274     -0.911103      0.289366
  C      -4.960676     -0.711394      0.670356
  C      -5.258476      0.242492      1.633667
  N      -4.300555      0.971975      2.225677
  C      -3.000203      0.831758      1.822342
  C      -2.626981     -0.104047      0.846021
  C      -1.041523     -3.199848      2.156734
  C     -10.017496     -5.658816     13.944344
  C      -9.438290     -6.255545     12.677975
  O      -9.252535     -7.459835     12.527783
  N      -9.127871     -5.311223     11.715360
  C      -8.550411     -5.496039     10.451604
  C      -8.229488     -6.764254      9.924473
  C      -7.662644     -6.860196      8.658001
  C      -7.414821     -5.715436      7.912705
  F      -6.859231     -5.881325      6.684153
  C      -7.718278     -4.433322      8.400191
  C      -7.492328     -3.142501      7.684757
  O      -7.770119     -2.083710      8.251318
  C      -6.923911     -3.157501      6.274865
  C      -6.756671     -1.796884      5.659410
  C      -7.807731     -1.181753      4.964415
  C      -7.563433      0.057673      4.379095
  N      -6.399149      0.712004      4.445797
  C      -5.382668      0.146224      5.144076
  C      -5.541574     -1.128753      5.751792
  C      -8.288487     -4.360079      9.683020
  H      -9.863629     -0.783988      7.010921
  H     -11.000856      0.005169      8.127976
  H     -10.993136      0.483739      6.416781
  H      -8.029882     -0.184754      8.078471
  H      -5.879891     -0.175802      8.803510
  H      -3.892726      1.093823      9.645922
  H      -6.527145      6.960119      8.101778
  H      -7.884620      5.810166      8.158354
  H      -8.308572      4.535168      6.145404
  H      -7.374871      3.049154      4.363198
  H      -4.263931      5.791731      7.053924
  H      -8.065372      3.499502      8.432437
  H       1.451564     -2.577945      6.459242
  H      -0.184881     -2.555126      7.189379
  H       0.535003     -4.089471      6.629085
  H       1.529633     -3.487147      4.227236
  H       2.359623     -2.955289      2.082571
  H       1.897640     -2.866233     -0.370852
  H      -2.461364     -1.775832     -1.316550
  H      -4.120390     -2.448353     -1.143437
  H      -5.756501     -1.319393      0.242203
  H      -6.275803      0.409504      1.984214
  H      -1.581213     -0.223571      0.563473
  H      -1.873985     -3.316626      2.845946
  H     -10.395185     -6.469373     14.574951
  H      -9.237303     -5.112994     14.496482
  H     -10.832288     -4.953327     13.726334
  H      -9.324740     -4.344442     11.960829
  H      -8.429195     -7.655270     10.513675
  H      -7.408496     -7.832336      8.234857
  H      -7.579815     -3.790452      5.655523
  H      -5.960443     -3.690832      6.307659
  H      -8.780573     -1.663827      4.861607
  H      -8.358162      0.558140      3.814303
  H      -4.705924     -1.618208      6.250556
  H      -8.524524     -3.363925     10.063122
  N      -4.144396      3.840291      2.215123
  H      -5.118104      3.746960      1.916554
  H      -3.547206      3.681667      1.399075
  H      -4.008782      4.803967      2.533167
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.411760539299
  N      -3.287255      4.086865      4.984939
  Mo     -3.673245      2.361499      3.892645
  N      -4.204631      0.849794      5.221475
  C      -3.195493      0.324875      6.138798
  C      -2.176207      1.407889      6.386428
  N      -1.760725      2.003070      5.087315
  C      -1.085835      3.320150      5.306472
  C      -2.105742      4.345642      5.775576
  C      -0.844656      1.080619      4.349191
  C      -0.856064      1.454799      2.872462
  N      -2.245805      1.688986      2.543741
  H      -1.703337      5.361493      5.618823
  H      -2.314165      4.250188      6.857064
  H      -0.663151      3.632333      4.342658
  H      -0.258840      3.192883      6.023488
  H      -0.421023      0.634801      2.280033
  H      -0.251795      2.354851      2.674908
  H      -1.232800      0.060152      4.462501
  H       0.161934      1.126055      4.798318
  H      -3.653320      0.060131      7.106843
  H      -2.721158     -0.592168      5.746336
  H      -2.629469      2.205743      6.987117
  H      -1.290339      1.026658      6.921763
  C     -10.343348      0.159495      7.255409
  C      -9.362964      1.266619      7.577519
  O      -9.643811      2.455653      7.405806
  N      -8.173617      0.825096      8.108589
  C      -7.098636      1.588855      8.582027
  C      -5.917995      0.908615      8.935302
  C      -4.809477      1.609819      9.397163
  C      -4.872745      2.994230      9.509160
  F      -3.748944      3.655005      9.885419
  C      -6.030947      3.705204      9.175052
  C      -6.075667      5.202552      9.221062
  O      -5.533513      5.849401     10.101600
  C      -6.778131      5.896516      8.035144
  C      -6.337043      5.255773      6.746841
  C      -7.233567      4.527616      5.944034
  C      -6.732116      3.692504      4.953953
  N      -5.417891      3.589678      4.719834
  C      -4.545318      4.387610      5.405657
  C      -4.975363      5.233505      6.437268
  C      -7.142230      2.982598      8.714328
  C       0.428112     -3.017863      6.413119
  C      -0.206535     -2.789918      5.057661
  O      -1.338950     -2.322571      4.915856
  N       0.590711     -3.156578      3.998521
  C       0.285658     -3.078396      2.624011
  C       1.348134     -2.923616      1.717735
  C       1.107483     -2.855983      0.349108
  C      -0.203959     -2.915118     -0.105944
  F      -0.419910     -2.850270     -1.446435
  C      -1.284084     -3.081748      0.765390
  C      -2.715277     -3.167197      0.314589
  O      -3.467420     -4.003619      0.785767
  C      -3.230928     -2.071215     -0.624440
  C      -3.610174     -0.920557      0.277372
  C      -4.950578     -0.735478      0.669530
  C      -5.251369      0.213905      1.636240
  N      -4.296546      0.950500      2.224447
  C      -2.998498      0.822831      1.812262
  C      -2.622565     -0.104543      0.829069
  C      -1.021922     -3.181611      2.139473
  C     -10.056187     -5.661233     13.950048
  C      -9.483409     -6.256752     12.680241
  O      -9.318752     -7.462822     12.520029
  N      -9.149694     -5.309490     11.728330
  C      -8.571286     -5.493787     10.465000
  C      -8.263641     -6.762743      9.931728
  C      -7.696036     -6.858543      8.665597
  C      -7.434539     -5.712847      7.926516
  F      -6.879471     -5.878478      6.697747
  C      -7.723778     -4.429833      8.420568
  C      -7.483564     -3.138643      7.711230
  O      -7.741851     -2.078999      8.285804
  C      -6.930904     -3.154530      6.294417
  C      -6.762247     -1.793848      5.679218
  C      -7.813795     -1.175727      4.987743
  C      -7.567048      0.061340      4.398737
  N      -6.399140      0.710327      4.457503
  C      -5.382186      0.141898      5.153126
  C      -5.543774     -1.130307      5.765256
  C      -8.294827     -4.356723      9.703125
  H      -9.861289     -0.814610      7.109899
  H     -11.052148      0.071628      8.093346
  H     -10.915313      0.436775      6.362309
  H      -8.021358     -0.189538      8.108328
  H      -5.875691     -0.176930      8.833869
  H      -3.886840      1.093216      9.664143
  H      -6.506929      6.959264      8.094060
  H      -7.869483      5.815820      8.156372
  H      -8.301662      4.525459      6.156985
  H      -7.377616      3.031421      4.377547
  H      -4.252061      5.786358      7.038722
  H      -8.057185      3.498714      8.440749
  H       1.442325     -2.595507      6.461527
  H      -0.198166     -2.556894      7.183100
  H       0.505700     -4.096209      6.617247
  H       1.540514     -3.441982      4.223052
  H       2.373269     -2.859612      2.088591
  H       1.923800     -2.757808     -0.366433
  H      -2.454561     -1.772731     -1.338726
  H      -4.108421     -2.456813     -1.157062
  H      -5.743354     -1.350812      0.246103
  H      -6.267947      0.370415      1.993982
  H      -1.577793     -0.209847      0.537489
  H      -1.856059     -3.320549      2.822351
  H     -10.470982     -6.468298     14.561594
  H      -9.262130     -5.156155     14.520954
  H     -10.840839     -4.921299     13.736283
  H      -9.331357     -4.341605     11.980972
  H      -8.474880     -7.654494     10.515826
  H      -7.452111     -7.831320      8.237917
  H      -7.595255     -3.784298      5.681212
  H      -5.969420     -3.692028      6.317841
  H      -8.788892     -1.654187      4.890449
  H      -8.361536      0.563190      3.834917
  H      -4.708081     -1.621603      6.262068
  H      -8.520287     -3.359942     10.088019
  N      -4.180714      3.810486      2.207051
  H      -5.157692      3.707291      1.922862
  H      -3.593319      3.656244      1.383080
  H      -4.050305      4.776266      2.521000
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.411894807556
  N      -3.291358      4.083571      4.972021
  Mo     -3.680741      2.354869      3.887927
  N      -4.206060      0.849335      5.224344
  C      -3.192668      0.325398      6.137449
  C      -2.171370      1.408398      6.378192
  N      -1.762238      2.000750      5.075684
  C      -1.087699      3.319287      5.287280
  C      -2.106359      4.345607      5.756609
  C      -0.849396      1.078858      4.333448
  C      -0.863823      1.458214      2.857887
  N      -2.254679      1.691661      2.530896
  H      -1.705168      5.361207      5.595234
  H      -2.310840      4.253374      6.839144
  H      -0.668885      3.628459      4.320878
  H      -0.257798      3.195625      6.001577
  H      -0.428295      0.640757      2.262366
  H      -0.261123      2.359565      2.662861
  H      -1.237691      0.058471      4.445742
  H       0.158888      1.122875      4.779174
  H      -3.646389      0.061966      7.107889
  H      -2.720615     -0.592623      5.744232
  H      -2.621191      2.208057      6.979205
  H      -1.283228      1.027872      6.910408
  C     -10.303671      0.142552      7.253681
  C      -9.330314      1.252844      7.586515
  O      -9.615655      2.440570      7.413002
  N      -8.143248      0.816558      8.125383
  C      -7.069355      1.585062      8.594363
  C      -5.885508      0.909224      8.944624
  C      -4.776244      1.614934      9.399001
  C      -4.843225      2.999216      9.507815
  F      -3.719225      3.665208      9.875280
  C      -6.005119      3.705587      9.177591
  C      -6.052635      5.203365      9.222279
  O      -5.518563      5.850638     10.107064
  C      -6.764439      5.896787      8.040766
  C      -6.330762      5.258201      6.748674
  C      -7.231751      4.528088      5.952907
  C      -6.736421      3.689676      4.962855
  N      -5.423474      3.584507      4.723020
  C      -4.547242      4.385777      5.399733
  C      -4.971046      5.236737      6.430265
  C      -7.116715      2.978992      8.724065
  C       0.352920     -3.043850      6.415947
  C      -0.259047     -2.799644      5.053071
  O      -1.394378     -2.343165      4.898729
  N       0.560984     -3.140161      4.002633
  C       0.276505     -3.049516      2.624436
  C       1.349829     -2.865332      1.736709
  C       1.128866     -2.785665      0.365343
  C      -0.173958     -2.863546     -0.111156
  F      -0.370987     -2.785951     -1.453908
  C      -1.263910     -3.059491      0.741109
  C      -2.687176     -3.164109      0.269589
  O      -3.429072     -4.021457      0.717540
  C      -3.210591     -2.060377     -0.656576
  C      -3.600357     -0.923173      0.257733
  C      -4.940859     -0.759664      0.659688
  C      -5.248574      0.178259      1.635621
  N      -4.299930      0.923955      2.223225
  C      -3.003126      0.817149      1.802715
  C      -2.620920     -0.098672      0.811254
  C      -1.021149     -3.169714      2.117959
  C     -10.112888     -5.658359     13.946000
  C      -9.528424     -6.254425     12.681775
  O      -9.369847     -7.461144     12.520656
  N      -9.175135     -5.307019     11.737071
  C      -8.584182     -5.492347     10.479666
  C      -8.272990     -6.761789      9.949661
  C      -7.693540     -6.858766      8.688945
  C      -7.423949     -5.713585      7.952014
  F      -6.857219     -5.879938      6.728757
  C      -7.715710     -4.430111      8.443299
  C      -7.468048     -3.139936      7.735179
  O      -7.720625     -2.079142      8.310143
  C      -6.917222     -3.157889      6.317488
  C      -6.754558     -1.798799      5.697679
  C      -7.808614     -1.187378      5.003617
  C      -7.566441      0.047614      4.408424
  N      -6.400488      0.699800      4.462832
  C      -5.381937      0.138762      5.161297
  C      -5.538882     -1.130360      5.780464
  C      -8.298448     -4.355833      9.720491
  H      -9.830597     -0.844351      7.184902
  H     -11.067636      0.108192      8.045567
  H     -10.813579      0.383509      6.313185
  H      -7.985378     -0.197112      8.126679
  H      -5.840248     -0.176711      8.846562
  H      -3.851856      1.099832      9.662319
  H      -6.495118      6.959936      8.099539
  H      -7.854928      5.813727      8.168945
  H      -8.298509      4.525367      6.172421
  H      -7.385800      3.027306      4.392510
  H      -4.244606      5.791801      7.025828
  H      -8.034194      3.492442      8.454074
  H       1.373206     -2.639117      6.482312
  H      -0.277426     -2.578138      7.179797
  H       0.409157     -4.124766      6.614048
  H       1.510244     -3.417670      4.239209
  H       2.367908     -2.786883      2.123883
  H       1.954367     -2.663867     -0.335944
  H      -2.433498     -1.749730     -1.365453
  H      -4.082906     -2.447594     -1.196322
  H      -5.727805     -1.382784      0.236694
  H      -6.264750      0.316902      2.002727
  H      -1.576890     -0.185025      0.510913
  H      -1.864498     -3.329061      2.785407
  H     -10.561706     -6.461164     14.538912
  H      -9.317353     -5.182673     14.539682
  H     -10.872124     -4.894501     13.725217
  H      -9.355592     -4.338639     11.988851
  H      -8.491333     -7.653073     10.531880
  H      -7.446609     -7.832005      8.264045
  H      -7.578766     -3.793143      5.707051
  H      -5.953250     -3.690913      6.343803
  H      -8.781784     -1.669537      4.909453
  H      -8.362400      0.544158      3.841953
  H      -4.701196     -1.615296      6.280525
  H      -8.526127     -3.358689     10.103091
  N      -4.220271      3.791099      2.201566
  H      -5.200914      3.681100      1.932722
  H      -3.644193      3.637389      1.369503
  H      -4.090886      4.758709      2.510450
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412008807273
  N      -3.293461      4.082044      4.965631
  Mo     -3.682823      2.350801      3.887265
  N      -4.208098      0.850797      5.228697
  C      -3.192701      0.327001      6.139803
  C      -2.169228      1.408802      6.376912
  N      -1.762646      1.998974      5.072920
  C      -1.088679      3.318442      5.280199
  C      -2.106827      4.345928      5.747516
  C      -0.851383      1.076874      4.329062
  C      -0.864607      1.460026      2.854406
  N      -2.255169      1.696713      2.526137
  H      -1.705530      5.360962      5.582815
  H      -2.310108      4.256941      6.830531
  H      -0.670860      3.625235      4.312695
  H      -0.257947      3.197596      5.994030
  H      -0.429735      0.643559      2.257172
  H      -0.260242      2.360734      2.662116
  H      -1.240811      0.056572      4.439823
  H       0.157310      1.118795      4.774374
  H      -3.644088      0.065219      7.111798
  H      -2.723287     -0.591805      5.745668
  H      -2.616505      2.209882      6.978048
  H      -1.280625      1.027539      6.907809
  C     -10.280664      0.147558      7.216644
  C      -9.311895      1.255518      7.570940
  O      -9.593310      2.443316      7.391667
  N      -8.133296      0.818775      8.126906
  C      -7.060291      1.588320      8.597144
  C      -5.877421      0.913616      8.951659
  C      -4.768728      1.620464      9.406496
  C      -4.836459      3.004846      9.511471
  F      -3.713318      3.672412      9.879250
  C      -5.998190      3.710149      9.178031
  C      -6.046712      5.208319      9.222899
  O      -5.515960      5.854492     10.110228
  C      -6.756966      5.902833      8.041052
  C      -6.326796      5.261543      6.749202
  C      -7.230418      4.529664      5.958101
  C      -6.738506      3.688264      4.968831
  N      -5.426115      3.582076      4.725791
  C      -4.548121      4.385093      5.397291
  C      -4.968029      5.238908      6.427077
  C      -7.108726      2.982394      8.724310
  C       0.307161     -3.069815      6.417147
  C      -0.286256     -2.805304      5.050100
  O      -1.417496     -2.341896      4.887947
  N       0.542580     -3.139896      4.005010
  C       0.268550     -3.040330      2.625115
  C       1.347227     -2.841267      1.747484
  C       1.136119     -2.754694      0.375069
  C      -0.162100     -2.840018     -0.112321
  F      -0.349003     -2.756475     -1.456208
  C      -1.257539     -3.049481      0.729435
  C      -2.676196     -3.162183      0.245137
  O      -3.412381     -4.032834      0.676181
  C      -3.202678     -2.050155     -0.670425
  C      -3.594057     -0.920714      0.252094
  C      -4.933274     -0.768420      0.662638
  C      -5.242271      0.163979      1.643383
  N      -4.296136      0.914895      2.228008
  C      -3.001687      0.818043      1.800550
  C      -2.617688     -0.091600      0.804099
  C      -1.024271     -3.166967      2.107433
  C     -10.118656     -5.669890     13.952294
  C      -9.535982     -6.263602     12.686131
  O      -9.387046     -7.470727     12.518965
  N      -9.171872     -5.313996     11.747751
  C      -8.580436     -5.497338     10.490262
  C      -8.268464     -6.765849      9.958469
  C      -7.688247     -6.860682      8.697961
  C      -7.418747     -5.714300      7.962864
  F      -6.850313     -5.878731      6.740190
  C      -7.710969     -4.431577      8.456109
  C      -7.463260     -3.140163      7.750276
  O      -7.700035     -2.080021      8.333104
  C      -6.917829     -3.155530      6.330869
  C      -6.756535     -1.796665      5.710549
  C      -7.810211     -1.188529      5.013014
  C      -7.567459      0.043798      4.412130
  N      -6.401453      0.696189      4.464776
  C      -5.384071      0.139748      5.168503
  C      -5.541954     -1.126248      5.794032
  C      -8.294036     -4.359530      9.733267
  H      -9.829517     -0.851580      7.238130
  H     -11.110069      0.176255      7.939485
  H     -10.704522      0.346931      6.224584
  H      -7.975906     -0.194745      8.131329
  H      -5.831727     -0.172790      8.857487
  H      -3.845266      1.105320      9.673390
  H      -6.485080      6.965330      8.099038
  H      -7.847599      5.822645      8.170617
  H      -8.296503      4.527505      6.180784
  H      -7.390018      3.025474      4.401407
  H      -4.239837      5.795584      7.018863
  H      -8.025958      3.495402      8.452451
  H       1.343145     -2.708781      6.490729
  H      -0.309111     -2.577704      7.176019
  H       0.315678     -4.151927      6.617034
  H       1.488368     -3.423626      4.247681
  H       2.361451     -2.756943      2.143334
  H       1.966134     -2.621741     -0.318862
  H      -2.425056     -1.734727     -1.376949
  H      -4.073727     -2.434990     -1.213818
  H      -5.718234     -1.395403      0.241585
  H      -6.257266      0.294284      2.016315
  H      -1.574832     -0.167087      0.496820
  H      -1.871557     -3.337142      2.767504
  H     -10.600365     -6.467717     14.525878
  H      -9.315382     -5.231559     14.564067
  H     -10.849346     -4.877679     13.735689
  H      -9.348283     -4.345749     12.002828
  H      -8.486971     -7.658082     10.539168
  H      -7.440278     -7.833195      8.272011
  H      -7.581005     -3.790684      5.722288
  H      -5.953433     -3.688245      6.354070
  H      -8.783430     -1.671322      4.920887
  H      -8.362785      0.538052      3.842762
  H      -4.705706     -1.607590      6.299766
  H      -8.521777     -3.363090     10.117673
  N      -4.246606      3.773919      2.198696
  H      -5.227654      3.652087      1.936634
  H      -3.674231      3.624601      1.363243
  H      -4.126052      4.743637      2.504528
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412086755202
  N      -3.297941      4.079626      4.956253
  Mo     -3.681920      2.343200      3.885254
  N      -4.197724      0.844450      5.231154
  C      -3.177169      0.326571      6.140499
  C      -2.156584      1.412646      6.371946
  N      -1.757208      2.002079      5.065679
  C      -1.088738      3.325129      5.267514
  C      -2.109737      4.350034      5.733887
  C      -0.844226      1.083273      4.319775
  C      -0.860042      1.469421      2.845770
  N      -2.252194      1.701321      2.518778
  H      -1.712095      5.365752      5.564413
  H      -2.310011      4.264603      6.817715
  H      -0.674469      3.631013      4.298291
  H      -0.255768      3.210403      5.979739
  H      -0.421762      0.656718      2.246075
  H      -0.259430      2.372959      2.655340
  H      -1.230561      0.061817      4.429791
  H       0.164812      1.127105      4.764346
  H      -3.623795      0.066477      7.115047
  H      -2.706634     -0.591987      5.746785
  H      -2.604600      2.213107      6.973507
  H      -1.264893      1.035375      6.900484
  C     -10.258144      0.134095      7.215699
  C      -9.297116      1.245278      7.582035
  O      -9.584782      2.431740      7.403641
  N      -8.118462      0.813650      8.141846
  C      -7.047047      1.588354      8.607259
  C      -5.861431      0.919749      8.963154
  C      -4.754682      1.632511      9.414401
  C      -4.827807      3.016930      9.514463
  F      -3.707289      3.690490      9.879756
  C      -5.992819      3.716396      9.179759
  C      -6.048672      5.214387      9.220487
  O      -5.517102      5.864964     10.104044
  C      -6.758792      5.902303      8.035285
  C      -6.329577      5.254043      6.746553
  C      -7.232826      4.513742      5.962733
  C      -6.741160      3.669138      4.976051
  N      -5.428856      3.568363      4.728462
  C      -4.552334      4.378442      5.392605
  C      -4.971755      5.234696      6.420651
  C      -7.100544      2.982739      8.729685
  C       0.245890     -3.100487      6.403028
  C      -0.325144     -2.819312      5.029878
  O      -1.453815     -2.353205      4.856189
  N       0.519505     -3.140815      3.993492
  C       0.262767     -3.028563      2.611169
  C       1.349799     -2.805403      1.749842
  C       1.154156     -2.703945      0.376134
  C      -0.137086     -2.797123     -0.128214
  F      -0.309379     -2.697478     -1.472952
  C      -1.240147     -3.029763      0.697095
  C      -2.652188     -3.150169      0.196635
  O      -3.383027     -4.035219      0.606599
  C      -3.181889     -2.027202     -0.703862
  C      -3.579736     -0.914635      0.235641
  C      -4.917116     -0.781965      0.658548
  C      -5.228645      0.138476      1.650125
  N      -4.286814      0.896766      2.232494
  C      -2.994853      0.817527      1.794796
  C      -2.608178     -0.080828      0.789277
  C      -1.021826     -3.163538      2.075919
  C     -10.158860     -5.666003     13.959796
  C      -9.578264     -6.261118     12.693315
  O      -9.444184     -7.469323     12.521397
  N      -9.194832     -5.312023     11.762155
  C      -8.597763     -5.497402     10.507622
  C      -8.292414     -6.767114      9.974884
  C      -7.704680     -6.863582      8.717953
  C      -7.421097     -5.717634      7.987449
  F      -6.845120     -5.883721      6.768508
  C      -7.705693     -4.433816      8.482167
  C      -7.440723     -3.142477      7.782380
  O      -7.678463     -2.082292      8.364705
  C      -6.902476     -3.158274      6.361053
  C      -6.743591     -1.801452      5.735741
  C      -7.799655     -1.197077      5.038193
  C      -7.558792      0.031991      4.429665
  N      -6.392610      0.684312      4.475115
  C      -5.373095      0.132520      5.179379
  C      -5.529340     -1.129958      5.813049
  C      -8.297042     -4.360171      9.755323
  H      -9.823356     -0.868462      7.304925
  H     -11.132175      0.205369      7.879880
  H     -10.613764      0.295434      6.190074
  H      -7.959133     -0.199681      8.147693
  H      -5.811218     -0.167065      8.874713
  H      -3.828270      1.123433      9.682671
  H      -6.487422      6.965240      8.087608
  H      -7.849323      5.822631      8.166491
  H      -8.298103      4.508123      6.189246
  H      -7.391788      3.001283      4.413473
  H      -4.243922      5.797798      7.006696
  H      -8.019974      3.491324      8.456955
  H       1.294201     -2.779860      6.487559
  H      -0.359517     -2.584086      7.154642
  H       0.209640     -4.181596      6.605518
  H       1.462354     -3.425274      4.246272
  H       2.357795     -2.713339      2.159515
  H       1.990664     -2.551901     -0.306025
  H      -2.404117     -1.696804     -1.403449
  H      -4.048528     -2.409049     -1.256433
  H      -5.698373     -1.413879      0.237958
  H      -6.241946      0.253656      2.032550
  H      -1.567062     -0.141338      0.472788
  H      -1.874642     -3.352911      2.723742
  H     -10.679134     -6.454195     14.512750
  H      -9.348521     -5.270158     14.590957
  H     -10.854834     -4.842391     13.746483
  H      -9.362429     -4.342851     12.019516
  H      -8.521999     -7.658942     10.551933
  H      -7.461390     -7.837012      8.291417
  H      -7.568325     -3.794312      5.756144
  H      -5.938042     -3.691230      6.380839
  H      -8.773559     -1.679737      4.952590
  H      -8.356100      0.523693      3.860887
  H      -4.692437     -1.607730      6.320853
  H      -8.518651     -3.362904     10.141214
  N      -4.270718      3.751668      2.194722
  H      -5.251890      3.617174      1.939421
  H      -3.701963      3.604627      1.356360
  H      -4.158974      4.723989      2.495511
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412163924859
  N      -3.299150      4.076314      4.956546
  Mo     -3.679768      2.337662      3.887908
  N      -4.197684      0.839042      5.233176
  C      -3.178905      0.323787      6.146406
  C      -2.158704      1.410241      6.377668
  N      -1.757959      1.998335      5.071547
  C      -1.090248      3.321696      5.273819
  C      -2.112336      4.347222      5.736398
  C      -0.843652      1.079423      4.327334
  C      -0.853373      1.469739      2.854436
  N      -2.244423      1.702550      2.522863
  H      -1.713573      5.362367      5.565862
  H      -2.315103      4.264138      6.819899
  H      -0.673519      3.626978      4.305544
  H      -0.259103      3.207938      5.988325
  H      -0.412690      0.659337      2.253396
  H      -0.251656      2.373684      2.669154
  H      -1.233158      0.058465      4.432900
  H       0.163449      1.119440      4.776628
  H      -3.626664      0.067045      7.121148
  H      -2.708819     -0.595939      5.755263
  H      -2.607446      2.211141      6.978111
  H      -1.267692      1.033504      6.907686
  C     -10.255965      0.132169      7.217988
  C      -9.299680      1.244850      7.592680
  O      -9.596913      2.430926      7.427259
  N      -8.115799      0.815354      8.143721
  C      -7.044838      1.592024      8.606311
  C      -5.856472      0.926291      8.957646
  C      -4.750959      1.640986      9.408445
  C      -4.827392      3.025102      9.511185
  F      -3.707881      3.700702      9.875254
  C      -5.994787      3.722302      9.179268
  C      -6.054027      5.219897      9.216864
  O      -5.526789      5.873467     10.101115
  C      -6.763203      5.903416      8.029277
  C      -6.332676      5.251386      6.742962
  C      -7.234809      4.507753      5.960762
  C      -6.741956      3.661044      4.976420
  N      -5.429295      3.561620      4.729529
  C      -4.554119      4.374283      5.392050
  C      -4.974607      5.232029      6.418323
  C      -7.101574      2.986150      8.731408
  C       0.181738     -3.129790      6.395483
  C      -0.363104     -2.830931      5.015574
  O      -1.483391     -2.349872      4.828431
  N       0.491905     -3.156212      3.989229
  C       0.252342     -3.034057      2.604569
  C       1.348774     -2.799178      1.758516
  C       1.168481     -2.683717      0.383794
  C      -0.116975     -2.774069     -0.135728
  F      -0.275782     -2.656747     -1.480687
  C      -1.228581     -3.020112      0.674135
  C      -2.634518     -3.136058      0.156142
  O      -3.367151     -4.031424      0.540066
  C      -3.155569     -2.000736     -0.733200
  C      -3.559425     -0.901134      0.218467
  C      -4.897068     -0.780219      0.643411
  C      -5.213555      0.131064      1.641970
  N      -4.276012      0.889850      2.230431
  C      -2.983168      0.819656      1.793481
  C      -2.592011     -0.067838      0.780205
  C      -1.025586     -3.168296      2.053626
  C     -10.140140     -5.664785     13.979528
  C      -9.566534     -6.258709     12.709390
  O      -9.431795     -7.466801     12.537010
  N      -9.187113     -5.309352     11.776916
  C      -8.592914     -5.494639     10.521068
  C      -8.282097     -6.764016      9.990738
  C      -7.696350     -6.860312      8.732858
  C      -7.419793     -5.714585      7.999294
  F      -6.844539     -5.880363      6.779843
  C      -7.710516     -4.431222      8.491305
  C      -7.452445     -3.140079      7.788411
  O      -7.682143     -2.079682      8.373856
  C      -6.911103     -3.156933      6.368959
  C      -6.748514     -1.801914      5.740170
  C      -7.801355     -1.199597      5.035860
  C      -7.556974      0.027260      4.424227
  N      -6.390205      0.678526      4.471279
  C      -5.373369      0.128488      5.181135
  C      -5.533929     -1.131281      5.819672
  C      -8.299660     -4.357602      9.765424
  H      -9.837253     -0.871296      7.358922
  H     -11.162014      0.235806      7.832111
  H     -10.555115      0.262335      6.169743
  H      -7.955107     -0.198147      8.144013
  H      -5.802897     -0.160000      8.867479
  H      -3.821417      1.136292      9.673657
  H      -6.492170      6.966620      8.078448
  H      -7.853818      5.824186      8.160372
  H      -8.300098      4.501395      6.187180
  H      -7.391080      2.990700      4.415042
  H      -4.247449      5.797337      7.003099
  H      -8.022824      3.492414      8.460673
  H       1.245937     -2.870060      6.488323
  H      -0.400179     -2.573538      7.137410
  H       0.079768     -4.204960      6.607086
  H       1.428663     -3.450874      4.252417
  H       2.351424     -2.707860      2.181159
  H       2.011757     -2.521279     -0.287549
  H      -2.372466     -1.659786     -1.421530
  H      -4.017458     -2.374467     -1.298777
  H      -5.674898     -1.413150      0.218038
  H      -6.227490      0.237646      2.025110
  H      -1.550501     -0.121060      0.463574
  H      -1.883960     -3.368788      2.690508
  H     -10.684012     -6.446246     14.519351
  H      -9.322569     -5.300625     14.620434
  H     -10.812284     -4.819623     13.774808
  H      -9.356660     -4.340416     12.033644
  H      -8.506043     -7.655704     10.570250
  H      -7.448604     -7.833409      8.308132
  H      -7.576341     -3.792630      5.762901
  H      -5.947423     -3.691416      6.390649
  H      -8.775586     -1.681260      4.948351
  H      -8.351744      0.517445      3.850634
  H      -4.699832     -1.608348      6.332556
  H      -8.525433     -3.360661     10.149781
  N      -4.274970      3.737526      2.194338
  H      -5.254344      3.593915      1.937182
  H      -3.703124      3.592282      1.357748
  H      -4.171584      4.711603      2.492338
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412252134392
  N      -3.301470      4.086145      4.966800
  Mo     -3.676220      2.348388      3.894170
  N      -4.197804      0.843822      5.232363
  C      -3.182799      0.330956      6.150995
  C      -2.165463      1.418798      6.387437
  N      -1.760014      2.008955      5.083823
  C      -1.093628      3.332164      5.292360
  C      -2.118423      4.355964      5.752641
  C      -0.841509      1.091289      4.342850
  C      -0.845523      1.482093      2.870444
  N      -2.234927      1.714663      2.533453
  H      -1.719309      5.371565      5.585463
  H      -2.326051      4.271038      6.835027
  H      -0.672609      3.640381      4.326907
  H      -0.265805      3.217042      6.010485
  H      -0.402285      0.672645      2.269820
  H      -0.243161      2.386366      2.688086
  H      -1.231540      0.070068      4.445193
  H       0.163175      1.130842      4.797306
  H      -3.634232      0.074045      7.123939
  H      -2.710469     -0.587945      5.761270
  H      -2.617970      2.217935      6.987310
  H      -1.275932      1.042854      6.920491
  C     -10.269365      0.138919      7.196044
  C      -9.319101      1.249873      7.591155
  O      -9.620712      2.436808      7.440194
  N      -8.130981      0.818105      8.132144
  C      -7.060969      1.592880      8.598996
  C      -5.871884      0.926298      8.946095
  C      -4.767874      1.639261      9.401950
  C      -4.845208      3.022990      9.512056
  F      -3.726776      3.697048      9.881471
  C      -6.012620      3.721274      9.182352
  C      -6.072474      5.218367      9.221237
  O      -5.548153      5.871666     10.107830
  C      -6.777397      5.902268      8.031682
  C      -6.342303      5.251412      6.746269
  C      -7.240912      4.508461      5.959173
  C      -6.743714      3.664708      4.974306
  N      -5.430126      3.567904      4.731226
  C      -4.558264      4.380373      5.399002
  C      -4.983218      5.234396      6.426205
  C      -7.118943      2.986214      8.731461
  C       0.108518     -3.174842      6.394379
  C      -0.402826     -2.852620      5.007254
  O      -1.502039     -2.330643      4.805412
  N       0.450361     -3.211875      3.991231
  C       0.226942     -3.078878      2.604622
  C       1.334300     -2.857232      1.769752
  C       1.167602     -2.730250      0.394212
  C      -0.115251     -2.795199     -0.135565
  F      -0.262067     -2.665446     -1.480700
  C      -1.237537     -3.029645      0.663593
  C      -2.639925     -3.120588      0.130830
  O      -3.389628     -4.008841      0.498888
  C      -3.137195     -1.968289     -0.749259
  C      -3.542149     -0.875606      0.210169
  C      -4.881460     -0.755049      0.629396
  C      -5.201435      0.151325      1.631131
  N      -4.266124      0.905744      2.227925
  C      -2.970831      0.835232      1.797678
  C      -2.575940     -0.047640      0.781601
  C      -1.048501     -3.189947      2.043287
  C     -10.087747     -5.653255     13.995851
  C      -9.518756     -6.248211     12.724329
  O      -9.378177     -7.456299     12.556346
  N      -9.151095     -5.300915     11.785176
  C      -8.559909     -5.488598     10.528266
  C      -8.239472     -6.758375     10.004693
  C      -7.656474     -6.856968      8.745753
  C      -7.391475     -5.713260      8.004822
  F      -6.818785     -5.881482      6.784347
  C      -7.692142     -4.429577      8.489787
  C      -7.445252     -3.139865      7.779677
  O      -7.687334     -2.078317      8.358227
  C      -6.901219     -3.160189      6.361756
  C      -6.740799     -1.806921      5.728089
  C      -7.791763     -1.212079      5.014947
  C      -7.548526      0.014447      4.401969
  N      -6.385344      0.672061      4.455584
  C      -5.370118      0.128601      5.173172
  C      -5.529894     -1.130555      5.813512
  C      -8.279013     -4.353562      9.764822
  H      -9.862601     -0.865080      7.366752
  H     -11.200270      0.258211      7.767283
  H     -10.519186      0.253915      6.132752
  H      -7.970923     -0.195410      8.124211
  H      -5.816727     -0.159017      8.848335
  H      -3.836912      1.135885      9.665005
  H      -6.506045      6.965383      8.081909
  H      -7.868412      5.823812      8.159316
  H      -8.307027      4.501091      6.181863
  H      -7.389275      2.994123      4.409233
  H      -4.258431      5.799487      7.014175
  H      -8.040893      3.492403      8.462681
  H       1.191401     -3.014270      6.491933
  H      -0.423940     -2.555289      7.123570
  H      -0.096252     -4.231735      6.623103
  H       1.373670     -3.538609      4.263626
  H       2.334531     -2.785635      2.201712
  H       2.018503     -2.578088     -0.269837
  H      -2.343436     -1.625032     -1.423676
  H      -3.996070     -2.325214     -1.330229
  H      -5.658134     -1.384404      0.196694
  H      -6.217234      0.257678      2.008926
  H      -1.532856     -0.102238      0.470246
  H      -1.913661     -3.383363      2.672756
  H     -10.652825     -6.427226     14.524863
  H      -9.264887     -5.317036     14.645232
  H     -10.738198     -4.789805     13.798002
  H      -9.326954     -4.331987     12.037415
  H      -8.454367     -7.648586     10.589844
  H      -7.401814     -7.830372      8.325823
  H      -7.563399     -3.799525      5.756043
  H      -5.936001     -3.691721      6.385681
  H      -8.763198     -1.698672      4.922044
  H      -8.341706      0.498934      3.821274
  H      -4.697384     -1.603122      6.333182
  H      -8.512462     -3.356428     10.144038
  N      -4.262513      3.747402      2.198107
  H      -5.236974      3.594106      1.928304
  H      -3.678817      3.607763      1.368804
  H      -4.172137      4.722329      2.497517
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412365074307
  N      -3.304275      4.101565      4.983043
  Mo     -3.667753      2.365325      3.903745
  N      -4.193852      0.850016      5.229268
  C      -3.186434      0.341125      6.158466
  C      -2.175259      1.432672      6.404062
  N      -1.761095      2.027008      5.104647
  C      -1.097763      3.350536      5.323097
  C      -2.128045      4.371044      5.779215
  C      -0.834294      1.112181      4.369923
  C      -0.829526      1.502818      2.897757
  N      -2.216927      1.730629      2.552128
  H      -1.729690      5.387918      5.618150
  H      -2.344024      4.282234      6.859603
  H      -0.669644      3.663171      4.362131
  H      -0.275548      3.233562      6.047306
  H      -0.379391      0.695595      2.299255
  H      -0.229201      2.409452      2.719659
  H      -1.222897      0.090206      4.468496
  H       0.166426      1.154044      4.832498
  H      -3.646470      0.084166      7.127488
  H      -2.708390     -0.577113      5.773753
  H      -2.635782      2.228813      7.001738
  H      -1.288232      1.059678      6.943457
  C     -10.297560      0.137742      7.185159
  C      -9.355684      1.250385      7.595575
  O      -9.666055      2.437249      7.462324
  N      -8.160867      0.819579      8.122903
  C      -7.094483      1.593776      8.597133
  C      -5.906029      0.927189      8.947795
  C      -4.804339      1.640579      9.407388
  C      -4.882535      3.024457      9.519154
  F      -3.766240      3.698580      9.894444
  C      -6.048836      3.722277      9.185866
  C      -6.109690      5.218915      9.221842
  O      -5.588369      5.875485     10.108028
  C      -6.809026      5.898585      8.026391
  C      -6.362669      5.248690      6.744252
  C      -7.252283      4.502455      5.949968
  C      -6.744735      3.663157      4.966713
  N      -5.429257      3.573331      4.731441
  C      -4.565378      4.388740      5.407158
  C      -5.001396      5.238423      6.433257
  C      -7.153247      2.987029      8.730150
  C       0.018718     -3.236343      6.389792
  C      -0.452119     -2.895775      4.993251
  O      -1.515853     -2.310539      4.773554
  N       0.391852     -3.309532      3.990546
  C       0.191477     -3.160766      2.601408
  C       1.313784     -2.966770      1.780357
  C       1.165426     -2.821579      0.404164
  C      -0.113803     -2.840955     -0.138083
  F      -0.244129     -2.693551     -1.482929
  C      -1.250700     -3.050308      0.647923
  C      -2.649016     -3.097619      0.099601
  O      -3.426391     -3.969881      0.448500
  C      -3.107630     -1.922391     -0.769531
  C      -3.514406     -0.839196      0.200854
  C      -4.856596     -0.716850      0.610439
  C      -5.180343      0.180618      1.618899
  N      -4.246792      0.926725      2.228526
  C      -2.948103      0.855802      1.807210
  C      -2.548591     -0.022361      0.788323
  C      -1.080855     -3.229109      2.027256
  C      -9.988855     -5.632089     14.019653
  C      -9.432215     -6.228712     12.743785
  O      -9.276638     -7.436209     12.584635
  N      -9.091249     -5.284902     11.791201
  C      -8.510473     -5.475900     10.529822
  C      -8.182072     -6.746197     10.012516
  C      -7.610185     -6.848148      8.748754
  C      -7.363623     -5.707278      7.997236
  F      -6.801912     -5.878865      6.772015
  C      -7.672952     -4.423161      8.475449
  C      -7.444486     -3.135782      7.754521
  O      -7.702676     -2.073158      8.324103
  C      -6.894157     -3.159960      6.339015
  C      -6.733232     -1.807133      5.703990
  C      -7.780601     -1.215069      4.983454
  C      -7.536322      0.013010      4.374165
  N      -6.376209      0.674924      4.437837
  C      -5.363756      0.132594      5.160395
  C      -5.524723     -1.128090      5.797484
  C      -8.249055     -4.343753      9.755221
  H      -9.892644     -0.864886      7.369860
  H     -11.243643      0.258605      7.729024
  H     -10.514453      0.244583      6.113362
  H      -7.999157     -0.193464      8.109482
  H      -5.849267     -0.157752      8.847343
  H      -3.872919      1.139296      9.673124
  H      -6.540946      6.962579      8.076548
  H      -7.900594      5.817536      8.146642
  H      -8.320039      4.491361      6.165025
  H      -7.382586      2.989226      4.396802
  H      -4.282888      5.806057      7.026501
  H      -8.075316      3.491966      8.459180
  H       1.112696     -3.216462      6.488561
  H      -0.428989     -2.531292      7.098600
  H      -0.325381     -4.248929      6.649963
  H       1.293835     -3.682341      4.274825
  H       2.311075     -2.930187      2.223293
  H       2.026840     -2.690257     -0.250667
  H      -2.296142     -1.578065     -1.421709
  H      -3.960677     -2.253431     -1.374131
  H      -5.632339     -1.339126      0.166018
  H      -6.198620      0.286631      1.990618
  H      -1.503348     -0.080813      0.484590
  H      -1.957129     -3.403588      2.646721
  H     -10.572691     -6.397394     14.541251
  H      -9.157116     -5.325771     14.672539
  H     -10.617256     -4.750056     13.833528
  H      -9.277053     -4.316254     12.037189
  H      -8.382537     -7.634260     10.605922
  H      -7.350361     -7.822000      8.333015
  H      -7.552883     -3.801479      5.731707
  H      -5.928365     -3.689912      6.366962
  H      -8.748953     -1.705449      4.880956
  H      -8.326537      0.495039      3.787285
  H      -4.694077     -1.600203      6.320715
  H      -8.489633     -3.346403     10.129296
  N      -4.232822      3.771763      2.206965
  H      -5.202576      3.615868      1.922006
  H      -3.636075      3.633824      1.386745
  H      -4.149488      4.746769      2.508159
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412459967711
  N      -3.308955      4.119435      5.001012
  Mo     -3.660588      2.384389      3.915871
  N      -4.189200      0.859250      5.231026
  C      -3.188688      0.356546      6.171318
  C      -2.185562      1.453042      6.424750
  N      -1.762803      2.048752      5.128526
  C      -1.102998      3.373061      5.353874
  C      -2.138603      4.390614      5.805526
  C      -0.829016      1.134780      4.401215
  C      -0.815496      1.523717      2.928728
  N      -2.200497      1.749533      2.573909
  H      -1.742210      5.408938      5.649377
  H      -2.361265      4.298322      6.884257
  H      -0.669029      3.688321      4.396275
  H      -0.285540      3.255599      6.083366
  H      -0.359902      0.717317      2.333471
  H      -0.215688      2.431557      2.754240
  H      -1.216700      0.112283      4.498872
  H       0.168271      1.180158      4.870663
  H      -3.658349      0.098892      7.135861
  H      -2.702384     -0.560305      5.792883
  H      -2.655034      2.247402      7.017800
  H      -1.301131      1.084774      6.971686
  C     -10.305769      0.128389      7.142834
  C      -9.372779      1.242421      7.569103
  O      -9.691401      2.429030      7.454001
  N      -8.174891      0.812732      8.089995
  C      -7.115532      1.586640      8.580061
  C      -5.928468      0.920478      8.938549
  C      -4.831951      1.634761      9.408585
  C      -4.913546      3.018169      9.524492
  F      -3.801162      3.692906      9.909589
  C      -6.078354      3.714826      9.184925
  C      -6.141573      5.211406      9.223508
  O      -5.627981      5.868726     10.113480
  C      -6.840609      5.890302      8.026835
  C      -6.384317      5.246356      6.745548
  C      -7.264953      4.496605      5.944707
  C      -6.746743      3.662961      4.962208
  N      -5.429543      3.580260      4.734463
  C      -4.574142      4.398922      5.417334
  C      -5.021343      5.244632      6.441703
  C      -7.177954      2.979359      8.717424
  C      -0.058804     -3.290831      6.385627
  C      -0.493854     -2.931273      4.982815
  O      -1.518434     -2.283345      4.751417
  N       0.328389     -3.406119      3.989059
  C       0.145675     -3.243131      2.598117
  C       1.278467     -3.084550      1.784699
  C       1.142526     -2.922179      0.408712
  C      -0.133784     -2.890977     -0.139757
  F      -0.252071     -2.727190     -1.483630
  C      -1.281448     -3.067881      0.638641
  C      -2.677156     -3.067640      0.082521
  O      -3.482714     -3.919386      0.418333
  C      -3.094003     -1.874184     -0.781835
  C      -3.497627     -0.792803      0.192776
  C      -4.843475     -0.654856      0.585451
  C      -5.168060      0.239830      1.595825
  N      -4.232367      0.968560      2.222960
  C      -2.929236      0.883427      1.817896
  C      -2.527909      0.005377      0.798849
  C      -1.125114     -3.262633      2.017056
  C      -9.922078     -5.602893     14.035708
  C      -9.362276     -6.203866     12.763590
  O      -9.185690     -7.410417     12.619223
  N      -9.043461     -5.266377     11.797224
  C      -8.462212     -5.463116     10.536801
  C      -8.119673     -6.734597     10.031690
  C      -7.549285     -6.842584      8.767751
  C      -7.317770     -5.706536      8.004335
  F      -6.757982     -5.884075      6.779096
  C      -7.641129     -4.421227      8.470304
  C      -7.428991     -3.138502      7.736161
  O      -7.719049     -2.074859      8.287836
  C      -6.866440     -3.169017      6.324812
  C      -6.710725     -1.817481      5.685522
  C      -7.756118     -1.235914      4.954308
  C      -7.517174     -0.006611      4.345466
  N      -6.364212      0.667077      4.419833
  C      -5.353380      0.133170      5.151486
  C      -5.508383     -1.128369      5.787716
  C      -8.216254     -4.335819      9.750216
  H      -9.904378     -0.873536      7.338465
  H     -11.263861      0.250695      7.664438
  H     -10.497234      0.230317      6.065380
  H      -8.007202     -0.199074      8.070207
  H      -5.869015     -0.164062      8.833713
  H      -3.901804      1.134073      9.680258
  H      -6.578698      6.955672      8.080337
  H      -7.932216      5.802347      8.141412
  H      -8.334015      4.480482      6.153111
  H      -7.377288      2.986144      4.387587
  H      -4.309357      5.815102      7.040050
  H      -8.099484      3.483004      8.442190
  H       1.027493     -3.419911      6.481884
  H      -0.401122     -2.511585      7.075816
  H      -0.540318     -4.237000      6.676223
  H       1.205683     -3.828732      4.280437
  H       2.273931     -3.087036      2.233136
  H       2.011331     -2.816684     -0.240941
  H      -2.262959     -1.538808     -1.413961
  H      -3.941999     -2.179537     -1.406861
  H      -5.621717     -1.263087      0.126236
  H      -6.189682      0.358396      1.954294
  H      -1.479816     -0.066015      0.507574
  H      -2.010504     -3.410706      2.630561
  H     -10.528182     -6.358833     14.545817
  H      -9.090254     -5.322825     14.700188
  H     -10.528081     -4.705094     13.851645
  H      -9.244196     -4.298045     12.032354
  H      -8.308317     -7.618928     10.634435
  H      -7.279585     -7.817499      8.360895
  H      -7.515864     -3.819037      5.716549
  H      -5.897264     -3.691670      6.363303
  H      -8.718451     -1.736342      4.842735
  H      -8.306380      0.467219      3.750522
  H      -4.677703     -1.592947      6.317717
  H      -8.468702     -3.337740     10.114332
  N      -4.205785      3.801563      2.220306
  H      -5.171606      3.646011      1.922017
  H      -3.597870      3.665469      1.408026
  H      -4.127131      4.776122      2.524103
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412548897027
  N      -3.307582      4.126526      5.004219
  Mo     -3.656611      2.391176      3.918217
  N      -4.189483      0.865834      5.231167
  C      -3.193622      0.363905      6.176723
  C      -2.191517      1.460914      6.432666
  N      -1.763593      2.056251      5.137490
  C      -1.103493      3.380328      5.364596
  C      -2.139954      4.398804      5.812152
  C      -0.826420      1.141844      4.414601
  C      -0.810279      1.526574      2.940817
  N      -2.194968      1.747941      2.584196
  H      -1.743608      5.417183      5.656857
  H      -2.366063      4.306570      6.890187
  H      -0.665936      3.694515      4.408245
  H      -0.288682      3.262221      6.096908
  H      -0.352812      0.718385      2.349591
  H      -0.212018      2.434927      2.763711
  H      -1.211872      0.118786      4.514309
  H       0.169895      1.191859      4.885580
  H      -3.669105      0.107732      7.138838
  H      -2.705614     -0.553699      5.801677
  H      -2.663311      2.255747      7.023297
  H      -1.308783      1.093631      6.982985
  C     -10.323687      0.139445      7.117681
  C      -9.392655      1.251333      7.552803
  O      -9.707718      2.438859      7.438087
  N      -8.197106      0.819101      8.075929
  C      -7.139562      1.589762      8.576351
  C      -5.958413      0.918516      8.945912
  C      -4.862095      1.629147      9.421835
  C      -4.937615      3.013506      9.532321
  F      -3.824155      3.684065      9.921899
  C      -6.096637      3.714414      9.183014
  C      -6.154158      5.211769      9.219855
  O      -5.637496      5.869142     10.107478
  C      -6.850575      5.891286      8.020644
  C      -6.389903      5.249210      6.739872
  C      -7.267114      4.499150      5.935848
  C      -6.744709      3.666785      4.954656
  N      -5.426861      3.584859      4.730484
  C      -4.574429      4.404053      5.416371
  C      -5.026098      5.249656      6.439052
  C      -7.196886      2.982725      8.710273
  C      -0.103354     -3.332341      6.396592
  C      -0.511460     -2.957178      4.990228
  O      -1.516397     -2.281491      4.751330
  N       0.300776     -3.460073      4.002101
  C       0.129868     -3.279700      2.610920
  C       1.266275     -3.117729      1.804336
  C       1.136139     -2.939158      0.429367
  C      -0.137826     -2.895686     -0.123416
  F      -0.250205     -2.716541     -1.465756
  C      -1.289320     -3.074885      0.648674
  C      -2.681990     -3.068999      0.085453
  O      -3.492595     -3.916225      0.420035
  C      -3.090598     -1.871985     -0.777110
  C      -3.491872     -0.791246      0.199489
  C      -4.838845     -0.649892      0.588588
  C      -5.163407      0.243304      1.599921
  N      -4.226377      0.968408      2.229977
  C      -2.922488      0.882842      1.826138
  C      -2.520803      0.002312      0.809008
  C      -1.138673     -3.285819      2.025103
  C      -9.828240     -5.604666     14.051059
  C      -9.286606     -6.202512     12.769888
  O      -9.105153     -7.408310     12.624900
  N      -8.989973     -5.264943     11.796717
  C      -8.426110     -5.460419     10.528134
  C      -8.090813     -6.731436     10.017043
  C      -7.539276     -6.838389      8.744688
  C      -7.319198     -5.701668      7.978950
  F      -6.779352     -5.878298      6.744746
  C      -7.635588     -4.416656      8.450728
  C      -7.435501     -3.133803      7.713716
  O      -7.732506     -2.071354      8.263608
  C      -6.875183     -3.162138      6.300520
  C      -6.716799     -1.807576      5.668525
  C      -7.758445     -1.220310      4.936558
  C      -7.515414      0.010782      4.333572
  N      -6.361669      0.681564      4.413873
  C      -5.354663      0.141916      5.146295
  C      -5.513472     -1.121174      5.777410
  C      -8.192177     -4.332471      9.738987
  H      -9.942755     -0.863773      7.343193
  H     -11.295318      0.284639      7.607960
  H     -10.483887      0.223557      6.033362
  H      -8.029233     -0.192384      8.059226
  H      -5.904898     -0.166742      8.844600
  H      -3.938021      1.122502      9.702931
  H      -6.589817      6.956818      8.075109
  H      -7.942409      5.801789      8.131684
  H      -8.336876      4.482830      6.140393
  H      -7.373224      2.990056      4.377616
  H      -4.316488      5.820854      7.039547
  H      -8.115207      3.489245      8.430235
  H       0.961520     -3.581755      6.491372
  H      -0.351756     -2.506065      7.072720
  H      -0.689442     -4.210049      6.709146
  H       1.164143     -3.907999      4.296913
  H       2.259872     -3.130164      2.256657
  H       2.008003     -2.830923     -0.215704
  H      -2.255291     -1.539627     -1.405584
  H      -3.938738     -2.170184     -1.405374
  H      -5.617366     -1.255443      0.126316
  H      -6.185486      0.363175      1.957700
  H      -1.472216     -0.072321      0.520193
  H      -2.027647     -3.436560      2.633572
  H     -10.464135     -6.347020     14.545063
  H      -8.987121     -5.374454     14.722970
  H     -10.397848     -4.679800     13.887048
  H      -9.190283     -4.297247     12.034572
  H      -8.270138     -7.616209     10.622013
  H      -7.276300     -7.813020      8.332791
  H      -7.528724     -3.807876      5.692143
  H      -5.907797     -3.688107      6.334648
  H      -8.720657     -1.718685      4.818866
  H      -8.301688      0.488509      3.737796
  H      -4.684717     -1.589163      6.307367
  H      -8.440194     -3.334689     10.106951
  N      -4.185455      3.819842      2.224257
  H      -5.149332      3.668435      1.917540
  H      -3.571259      3.683847      1.416653
  H      -4.106483      4.793708      2.530204
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412611306365
  N      -3.301804      4.119244      5.010823
  Mo     -3.646274      2.382849      3.923629
  N      -4.179109      0.854878      5.234270
  C      -3.186109      0.356388      6.185118
  C      -2.188210      1.456606      6.444346
  N      -1.756757      2.050606      5.149873
  C      -1.097985      3.375168      5.376247
  C      -2.135588      4.393768      5.820418
  C      -0.816590      1.135056      4.431334
  C      -0.796666      1.516989      2.956205
  N      -2.180937      1.737828      2.597300
  H      -1.739564      5.412120      5.664446
  H      -2.363139      4.302900      6.898277
  H      -0.659034      3.687572      4.419947
  H      -0.284312      3.258421      6.110044
  H      -0.337369      0.707814      2.367873
  H      -0.198377      2.425272      2.779219
  H      -1.199888      0.111570      4.533479
  H       0.178651      1.188815      4.904460
  H      -3.666386      0.099927      7.144780
  H      -2.693001     -0.560233      5.813877
  H      -2.664335      2.251286      7.031879
  H      -1.306818      1.092053      6.998527
  C     -10.335750      0.138524      7.073742
  C      -9.406757      1.247762      7.519423
  O      -9.716642      2.436329      7.401854
  N      -8.215738      0.811449      8.048748
  C      -7.160339      1.578555      8.560543
  C      -5.986566      0.903496      8.946871
  C      -4.892764      1.611453      9.433839
  C      -4.964291      2.996285      9.539321
  F      -3.852658      3.663144      9.940570
  C      -6.116666      3.700797      9.175142
  C      -6.171082      5.198922      9.212592
  O      -5.652348      5.854861     10.099575
  C      -6.861293      5.880838      8.010686
  C      -6.393461      5.239720      6.732177
  C      -7.266070      4.489394      5.923161
  C      -6.737864      3.657166      4.945229
  N      -5.418299      3.575571      4.728641
  C      -4.570470      4.395243      5.418110
  C      -5.028319      5.241052      6.438141
  C      -7.213652      2.972037      8.690777
  C      -0.164281     -3.358030      6.385122
  C      -0.561846     -2.982789      4.975757
  O      -1.553985     -2.289421      4.733349
  N       0.256231     -3.486601      3.992668
  C       0.104834     -3.285345      2.601327
  C       1.250482     -3.102870      1.812735
  C       1.136522     -2.903671      0.439127
  C      -0.129933     -2.857830     -0.130119
  F      -0.223841     -2.658564     -1.470974
  C      -1.290860     -3.053688      0.623537
  C      -2.677452     -3.043618      0.046382
  O      -3.489865     -3.894723      0.366069
  C      -3.078360     -1.838303     -0.809486
  C      -3.479631     -0.767531      0.178273
  C      -4.828652     -0.618659      0.558364
  C      -5.152852      0.265449      1.577916
  N      -4.213653      0.975359      2.222851
  C      -2.907445      0.883534      1.827094
  C      -2.505811      0.009342      0.804602
  C      -1.155523     -3.289227      1.998028
  C      -9.777875     -5.580406     14.090365
  C      -9.245037     -6.182086     12.807242
  O      -9.059182     -7.387960     12.668040
  N      -8.962790     -5.249218     11.825393
  C      -8.410068     -5.450171     10.552687
  C      -8.085260     -6.723988     10.041822
  C      -7.545387     -6.836668      8.764904
  C      -7.326801     -5.702753      7.994525
  F      -6.798995     -5.884889      6.756077
  C      -7.633541     -4.415125      8.465873
  C      -7.436285     -3.135484      7.722823
  O      -7.732970     -2.071061      8.268633
  C      -6.871326     -3.167881      6.311402
  C      -6.708862     -1.815465      5.676873
  C      -7.749038     -1.228077      4.942963
  C      -7.504168      0.000041      4.334797
  N      -6.349044      0.668682      4.412915
  C      -5.344131      0.130282      5.149187
  C      -5.504292     -1.130222      5.784927
  C      -8.178203     -4.325287      9.758760
  H      -9.957911     -0.866630      7.295710
  H     -11.307702      0.282776      7.564573
  H     -10.497512      0.229357      5.990413
  H      -8.049695     -0.200644      8.033938
  H      -5.937727     -0.182954      8.852443
  H      -3.974822      1.101274      9.728789
  H      -6.601302      6.946354      8.067927
  H      -7.953710      5.790195      8.115233
  H      -8.337031      4.473140      6.121203
  H      -7.363763      2.982548      4.363026
  H      -4.322404      5.813115      7.042153
  H      -8.126968      3.481427      8.400263
  H       0.883190     -3.673270      6.477168
  H      -0.354312     -2.506223      7.048922
  H      -0.804388     -4.189388      6.717266
  H       1.113247     -3.942508      4.293351
  H       2.238081     -3.115418      2.277930
  H       2.016388     -2.779744     -0.192178
  H      -2.238381     -1.502934     -1.430008
  H      -3.923731     -2.127616     -1.445365
  H      -5.608944     -1.210587      0.081730
  H      -6.176227      0.391815      1.929440
  H      -1.456005     -0.070441      0.522069
  H      -2.051988     -3.455679      2.591697
  H     -10.435747     -6.310110     14.574780
  H      -8.934097     -5.381404     14.768801
  H     -10.321471     -4.638969     13.933366
  H      -9.162077     -4.280701     12.060635
  H      -8.262704     -7.606303     10.650986
  H      -7.290830     -7.813533      8.353044
  H      -7.527504     -3.812400      5.704418
  H      -5.906319     -3.697921      6.348245
  H      -8.713204     -1.724078      4.829042
  H      -8.290057      0.477702      3.738501
  H      -4.677290     -1.594908      6.320226
  H      -8.419045     -3.325397     10.125896
  N      -4.158114      3.823683      2.232428
  H      -5.122731      3.683692      1.922524
  H      -3.543324      3.682307      1.426134
  H      -4.069326      4.796140      2.539894
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412658438629
  N      -3.299622      4.114469      5.001672
  Mo     -3.652039      2.376081      3.920164
  N      -4.188934      0.858558      5.240880
  C      -3.195132      0.357418      6.188811
  C      -2.192429      1.454719      6.444512
  N      -1.760417      2.042814      5.147962
  C      -1.097731      3.366349      5.366973
  C      -2.131585      4.390119      5.807400
  C      -0.823725      1.121084      4.432054
  C      -0.807318      1.492557      2.954311
  N      -2.191760      1.716547      2.599029
  H      -1.733419      5.406723      5.645570
  H      -2.357375      4.305301      6.886174
  H      -0.659122      3.672173      4.408432
  H      -0.283230      3.251360      6.100147
  H      -0.353607      0.676450      2.371006
  H      -0.205915      2.397042      2.768782
  H      -1.207679      0.098731      4.541945
  H       0.173564      1.176667      4.900667
  H      -3.673893      0.103134      7.149577
  H      -2.705922     -0.560198      5.816986
  H      -2.664338      2.253004      7.030568
  H      -1.311839      1.088021      6.998486
  C     -10.322075      0.144746      7.089100
  C      -9.387098      1.255197      7.518232
  O      -9.700107      2.443069      7.402568
  N      -8.194895      0.821431      8.046247
  C      -7.138458      1.591929      8.552372
  C      -5.963670      0.919550      8.938546
  C      -4.869893      1.629426      9.423819
  C      -4.943572      3.013902      9.527167
  F      -3.831699      3.682816      9.924677
  C      -6.097812      3.716262      9.163055
  C      -6.153201      5.214309      9.198093
  O      -5.634683      5.870880     10.084532
  C      -6.850025      5.895819      7.999728
  C      -6.385876      5.254439      6.719902
  C      -7.262218      4.505113      5.913502
  C      -6.738043      3.667761      4.937637
  N      -5.418886      3.579393      4.721376
  C      -4.567057      4.397957      5.407898
  C      -5.021046      5.249577      6.424812
  C      -7.193861      2.985174      8.680756
  C      -0.041038     -3.306809      6.389029
  C      -0.475378     -2.954470      4.984392
  O      -1.486733     -2.285546      4.756757
  N       0.333803     -3.446227      3.988889
  C       0.150580     -3.255969      2.600121
  C       1.276169     -3.050793      1.788750
  C       1.130911     -2.865583      0.416616
  C      -0.146686     -2.852033     -0.128427
  F      -0.268740     -2.665351     -1.468990
  C      -1.289200     -3.065755      0.648602
  C      -2.687916     -3.080263      0.099169
  O      -3.480775     -3.939918      0.444202
  C      -3.120846     -1.891400     -0.765931
  C      -3.510441     -0.804515      0.208177
  C      -4.856806     -0.644855      0.593236
  C      -5.172908      0.254399      1.601949
  N      -4.227965      0.967170      2.234357
  C      -2.924252      0.863286      1.834410
  C      -2.530823     -0.022055      0.818698
  C      -1.120767     -3.292290      2.021484
  C      -9.808827     -5.631297     14.073867
  C      -9.277016     -6.221160     12.784718
  O      -9.088291     -7.425549     12.636768
  N      -8.995708     -5.280606     11.810149
  C      -8.444425     -5.471733     10.535312
  C      -8.125557     -6.742039     10.012210
  C      -7.586080     -6.844922      8.734365
  C      -7.362356     -5.704614      7.974851
  F      -6.833889     -5.876970      6.735364
  C      -7.664201     -4.420330      8.458205
  C      -7.462849     -3.134993      7.726531
  O      -7.761583     -2.075009      8.279355
  C      -6.897119     -3.156514      6.315061
  C      -6.731333     -1.800903      5.688504
  C      -7.771797     -1.205209      4.961704
  C      -7.523847      0.024407      4.357275
  N      -6.364162      0.685747      4.430959
  C      -5.359059      0.140137      5.161307
  C      -5.523080     -1.121456      5.794654
  C      -8.208022     -4.340427      9.752053
  H      -9.951144     -0.860216      7.322376
  H     -11.289322      0.302943      7.585908
  H     -10.496009      0.225023      6.007164
  H      -8.025622     -0.190273      8.033170
  H      -5.915307     -0.167026      8.848200
  H      -3.952459      1.118084      9.717228
  H      -6.591146      6.961535      8.056979
  H      -7.941879      5.802803      8.108312
  H      -8.332781      4.491559      6.113338
  H      -7.368125      2.994898      4.357770
  H      -4.312678      5.819936      7.027597
  H      -8.107394      3.493564      8.389244
  H       1.001251     -3.644724      6.455877
  H      -0.189901     -2.435584      7.038413
  H      -0.690700     -4.113294      6.760958
  H       1.205775     -3.882459      4.275311
  H       2.272649     -3.037009      2.234487
  H       1.995925     -2.726341     -0.231874
  H      -2.296887     -1.563318     -1.410973
  H      -3.977555     -2.199297     -1.377265
  H      -5.641891     -1.239066      0.127411
  H      -6.193662      0.390528      1.956345
  H      -1.482358     -0.108878      0.533784
  H      -2.001837     -3.477088      2.632488
  H     -10.493553     -6.352164     14.534126
  H      -8.968192     -5.474578     14.767006
  H     -10.322792     -4.671151     13.932266
  H      -9.193009     -4.313844     12.053878
  H      -8.306094     -7.629123     10.613498
  H      -7.335377     -7.818952      8.313544
  H      -7.556195     -3.794699      5.704461
  H      -5.933804     -3.689857      6.348673
  H      -8.739783     -1.695270      4.852079
  H      -8.310167      0.509048      3.767315
  H      -4.695563     -1.592194      6.323628
  H      -8.444288     -3.342859     10.128421
  N      -4.155551      3.817656      2.224664
  H      -5.120329      3.682862      1.912779
  H      -3.540529      3.674234      1.418860
  H      -4.062323      4.789486      2.532680
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412715368298
  N      -3.298262      4.113059      5.012580
  Mo     -3.647884      2.377081      3.926053
  N      -4.185596      0.854606      5.240276
  C      -3.193905      0.352940      6.190046
  C      -2.192878      1.450935      6.451059
  N      -1.758339      2.041970      5.156672
  C      -1.096649      3.365204      5.379940
  C      -2.132167      4.386781      5.821584
  C      -0.819711      1.121930      4.441100
  C      -0.801620      1.494437      2.963596
  N      -2.185397      1.719124      2.606349
  H      -1.733977      5.403970      5.662934
  H      -2.360222      4.299514      6.899655
  H      -0.656910      3.673898      4.422807
  H      -0.283137      3.249128      6.114031
  H      -0.347075      0.679104      2.379746
  H      -0.199758      2.399144      2.780225
  H      -1.202353      0.099145      4.549044
  H       0.176768      1.177421      4.911286
  H      -3.673798      0.096197      7.149470
  H      -2.702715     -0.563481      5.817653
  H      -2.667134      2.247080      7.038108
  H      -1.313296      1.083839      7.006418
  C     -10.317734      0.138816      7.059925
  C      -9.387861      1.249977      7.498997
  O      -9.701607      2.437302      7.379148
  N      -8.200514      0.817624      8.039383
  C      -7.147833      1.589172      8.550428
  C      -5.975534      0.917967      8.944822
  C      -4.885143      1.628570      9.436542
  C      -4.960268      3.013052      9.539303
  F      -3.852349      3.682849      9.946568
  C      -6.112528      3.714584      9.166871
  C      -6.169949      5.212000      9.201635
  O      -5.654882      5.868321     10.090704
  C      -6.859786      5.893533      7.999955
  C      -6.390046      5.251219      6.722320
  C      -7.263622      4.503731      5.911001
  C      -6.736686      3.667383      4.935953
  N      -5.416567      3.579196      4.724661
  C      -4.566854      4.396393      5.415740
  C      -5.024070      5.245596      6.433437
  C      -7.204301      2.982666      8.676681
  C      -0.116271     -3.320963      6.383240
  C      -0.521443     -2.956386      4.972857
  O      -1.523772     -2.278313      4.731551
  N       0.291747     -3.461560      3.987532
  C       0.125933     -3.269911      2.597058
  C       1.262059     -3.072139      1.798375
  C       1.132706     -2.881049      0.425428
  C      -0.139339     -2.854996     -0.132517
  F      -0.246397     -2.662943     -1.473631
  C      -1.291567     -3.062901      0.632060
  C      -2.685847     -3.062672      0.071608
  O      -3.486177     -3.921783      0.400263
  C      -3.105662     -1.864499     -0.786712
  C      -3.498321     -0.784806      0.193913
  C      -4.845823     -0.628016      0.575924
  C      -5.165011      0.263429      1.590911
  N      -4.222275      0.972453      2.230633
  C      -2.916659      0.870730      1.834778
  C      -2.520634     -0.007480      0.814158
  C      -1.139153     -3.294361      2.005659
  C      -9.770765     -5.611195     14.092247
  C      -9.243826     -6.204799     12.802788
  O      -9.052751     -7.409390     12.659484
  N      -8.970816     -5.268260     11.822089
  C      -8.425190     -5.464091     10.545465
  C      -8.106526     -6.736044     10.026303
  C      -7.571136     -6.843251      8.747065
  C      -7.350983     -5.705564      7.982508
  F      -6.825015     -5.881928      6.742453
  C      -7.653541     -4.419995      8.461514
  C      -7.454176     -3.136676      7.725425
  O      -7.750045     -2.074746      8.276551
  C      -6.889505     -3.162136      6.314238
  C      -6.723835     -1.809192      5.682201
  C      -7.763590     -1.217062      4.951030
  C      -7.515659      0.011980      4.345081
  N      -6.357557      0.675511      4.422043
  C      -5.353510      0.134021      5.156326
  C      -5.517409     -1.127837      5.789877
  C      -8.193466     -4.335690      9.756621
  H      -9.952600     -0.864994      7.308011
  H     -11.295058      0.302278      7.534004
  H     -10.466729      0.210683      5.973640
  H      -8.033148     -0.194467      8.028981
  H      -5.925097     -0.168480      8.855075
  H      -3.968644      1.118753      9.735238
  H      -6.599690      6.958913      8.058557
  H      -7.952236      5.802426      8.103407
  H      -8.335150      4.490709      6.106178
  H      -7.364784      2.995893      4.352458
  H      -4.317665      5.814467      7.039958
  H      -8.115671      3.490547      8.377326
  H       0.906352     -3.711639      6.462464
  H      -0.225190     -2.437870      7.024764
  H      -0.810551     -4.088665      6.756459
  H       1.153698     -3.910562      4.284313
  H       2.253802     -3.066532      2.254723
  H       2.005294     -2.746267     -0.213809
  H      -2.276365     -1.533764     -1.423353
  H      -3.958812     -2.164433     -1.406982
  H      -5.629292     -1.219203      0.103580
  H      -6.186692      0.395404      1.944545
  H      -1.471109     -0.093002      0.532636
  H      -2.027934     -3.473894      2.606733
  H     -10.473098     -6.320444     14.544315
  H      -8.930691     -5.478300     14.790920
  H     -10.263483     -4.639420     13.955080
  H      -9.170331     -4.300974     12.061732
  H      -8.283818     -7.620954     10.631704
  H      -7.320312     -7.818581      8.329323
  H      -7.549232     -3.801666      5.705482
  H      -5.926334     -3.695691      6.348789
  H      -8.730556     -1.708539      4.839928
  H      -8.300683      0.494000      3.751278
  H      -4.690822     -1.596294      6.322492
  H      -8.429401     -3.336959     10.130085
  N      -4.144211      3.821153      2.231157
  H      -5.108203      3.688088      1.916149
  H      -3.527545      3.678180      1.426549
  H      -4.049912      4.791980      2.541960
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412758989160
  N      -3.297542      4.113609      5.019802
  Mo     -3.645946      2.379105      3.929712
  N      -4.183185      0.854060      5.241334
  C      -3.192471      0.353200      6.192463
  C      -2.192462      1.451753      6.454660
  N      -1.756727      2.043658      5.160960
  C      -1.095751      3.366788      5.386001
  C      -2.132204      4.386611      5.829967
  C      -0.817409      1.123929      4.446151
  C      -0.800850      1.492583      2.967768
  N      -2.184766      1.716137      2.612307
  H      -1.734509      5.404341      5.673025
  H      -2.360198      4.297553      6.907877
  H      -0.656740      3.677332      4.428998
  H      -0.281797      3.250295      6.119574
  H      -0.347537      0.675564      2.385334
  H      -0.198771      2.396803      2.781300
  H      -1.198813      0.100668      4.555983
  H       0.179135      1.181106      4.915832
  H      -3.672208      0.096241      7.151956
  H      -2.700253     -0.563039      5.820386
  H      -2.668037      2.246941      7.041778
  H      -1.313306      1.084880      7.010887
  C     -10.323300      0.135983      7.054481
  C      -9.394420      1.247841      7.494242
  O      -9.704678      2.435165      7.364431
  N      -8.208383      0.815570      8.038207
  C      -7.156426      1.587106      8.549222
  C      -5.984053      0.916289      8.943553
  C      -4.894253      1.626644      9.436244
  C      -4.969617      3.011099      9.540166
  F      -3.862175      3.680472      9.948714
  C      -6.121614      3.713063      9.166593
  C      -6.179507      5.210101      9.201069
  O      -5.665550      5.866660     10.091255
  C      -6.867181      5.891496      7.998720
  C      -6.393443      5.250472      6.721964
  C      -7.264851      4.504982      5.906431
  C      -6.735405      3.669501      4.932097
  N      -5.414764      3.581668      4.724795
  C      -4.566718      4.397511      5.419723
  C      -5.026498      5.244595      6.437904
  C      -7.212720      2.980865      8.675201
  C      -0.110335     -3.326548      6.381291
  C      -0.520929     -2.963366      4.972075
  O      -1.518718     -2.276991      4.734951
  N       0.285777     -3.472952      3.983650
  C       0.118881     -3.278620      2.593606
  C       1.256106     -3.087228      1.794514
  C       1.127273     -2.892036      0.422102
  C      -0.144985     -2.858873     -0.135156
  F      -0.251743     -2.663520     -1.475797
  C      -1.297947     -3.063666      0.629026
  C      -2.691962     -3.058951      0.068404
  O      -3.497757     -3.911269      0.401883
  C      -3.108238     -1.859102     -0.788389
  C      -3.499716     -0.779244      0.192367
  C      -4.847663     -0.617928      0.570501
  C      -5.166911      0.273170      1.585805
  N      -4.223973      0.978151      2.229256
  C      -2.916879      0.871753      1.837570
  C      -2.521122     -0.006197      0.816727
  C      -1.146708     -3.294492      2.003023
  C      -9.764064     -5.603265     14.095052
  C      -9.229918     -6.197378     12.808810
  O      -9.031066     -7.401337     12.670451
  N      -8.965804     -5.263416     11.823255
  C      -8.419469     -5.460948     10.547146
  C      -8.097606     -6.733280     10.030870
  C      -7.561781     -6.841973      8.751949
  C      -7.344117     -5.705442      7.984919
  F      -6.817707     -5.883430      6.745239
  C      -7.650348     -4.419589      8.460845
  C      -7.453659     -3.136854      7.722707
  O      -7.751590     -2.074568      8.272844
  C      -6.887075     -3.163296      6.312702
  C      -6.720631     -1.811096      5.679145
  C      -7.759132     -1.220776      4.944569
  C      -7.510797      0.008453      4.339466
  N      -6.353583      0.673236      4.419701
  C      -5.350202      0.132927      5.155788
  C      -5.514966     -1.129007      5.789166
  C      -8.190847     -4.333746      9.755620
  H      -9.943452     -0.867414      7.281973
  H     -11.293674      0.281491      7.548168
  H     -10.489974      0.222379      5.971975
  H      -8.043182     -0.197065      8.028210
  H      -5.931972     -0.169783      8.851823
  H      -3.976933      1.117774      9.734078
  H      -6.608154      6.957076      8.058951
  H      -7.959799      5.799678      8.099296
  H      -8.337078      4.492240      6.098035
  H      -7.361533      2.998153      4.346371
  H      -4.321553      5.811714      7.047771
  H      -8.123695      3.488645      8.374467
  H       0.901934     -3.744481      6.452650
  H      -0.185937     -2.433766      7.014630
  H      -0.821535     -4.069595      6.771287
  H       1.145334     -3.928018      4.278088
  H       2.248044     -3.088234      2.250477
  H       2.000071     -2.760857     -0.217536
  H      -2.278952     -1.528926     -1.425577
  H      -3.962089     -2.157717     -1.408406
  H      -5.631752     -1.205916      0.095210
  H      -6.189358      0.407611      1.936670
  H      -1.470865     -0.095332      0.538785
  H      -2.036008     -3.470494      2.604121
  H     -10.475877     -6.308654     14.538652
  H      -8.929354     -5.479769     14.801613
  H     -10.248791     -4.627621     13.957101
  H      -9.171943     -4.296531     12.058617
  H      -8.272936     -7.617291     10.638127
  H      -7.308807     -7.817625      8.336251
  H      -7.545743     -3.803113      5.702946
  H      -5.923961     -3.696848      6.348588
  H      -8.724895     -1.713424      4.829887
  H      -8.294276      0.488785      3.742314
  H      -4.689146     -1.597304      6.323267
  H      -8.429761     -3.334870     10.126765
  N      -4.128433      3.828165      2.235003
  H      -5.092231      3.702051      1.916744
  H      -3.510634      3.683389      1.431636
  H      -4.028543      4.797333      2.549203
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412801045514
  N      -3.294803      4.110350      5.028283
  Mo     -3.642448      2.378365      3.933280
  N      -4.181275      0.851440      5.241885
  C      -3.192305      0.348621      6.193377
  C      -2.192977      1.446952      6.459382
  N      -1.754064      2.040909      5.167518
  C      -1.093673      3.363722      5.395369
  C      -2.131077      4.382161      5.840824
  C      -0.813640      1.121553      4.454104
  C      -0.798501      1.485303      2.974406
  N      -2.182458      1.708367      2.620661
  H      -1.733604      5.400427      5.686526
  H      -2.360201      4.290777      6.918296
  H      -0.654459      3.676075      4.438928
  H      -0.279960      3.246327      6.129085
  H      -0.347379      0.665259      2.394470
  H      -0.195475      2.388253      2.784045
  H      -1.193128      0.097856      4.566433
  H       0.183079      1.181481      4.922947
  H      -3.672996      0.089297      7.151891
  H      -2.699048     -0.566828      5.820353
  H      -2.670042      2.240932      7.046821
  H      -1.315156      1.079105      7.017147
  C     -10.329540      0.132540      7.051424
  C      -9.397482      1.245062      7.483011
  O      -9.705333      2.432217      7.345724
  N      -8.213968      0.813713      8.033243
  C      -7.162936      1.586392      8.543467
  C      -5.989385      0.917347      8.937354
  C      -4.901061      1.629142      9.431218
  C      -4.978629      3.013402      9.536297
  F      -3.872844      3.684164      9.946564
  C      -6.131108      3.714009      9.161104
  C      -6.190697      5.210655      9.194657
  O      -5.679828      5.867893     10.086557
  C      -6.876094      5.891552      7.990962
  C      -6.397022      5.252095      6.715255
  C      -7.265601      4.510072      5.893693
  C      -6.732642      3.674475      4.921278
  N      -5.411146      3.584203      4.721334
  C      -4.564976      4.397403      5.421842
  C      -5.028550      5.243720      6.438871
  C      -7.220889      2.980208      8.669028
  C      -0.110853     -3.324175      6.381089
  C      -0.525653     -2.968115      4.971374
  O      -1.520463     -2.276704      4.735434
  N       0.278452     -3.479897      3.982132
  C       0.111920     -3.282331      2.592426
  C       1.249603     -3.089942      1.793946
  C       1.120973     -2.891512      0.421895
  C      -0.151435     -2.856377     -0.135203
  F      -0.258160     -2.656931     -1.475249
  C      -1.304415     -3.062619      0.628304
  C      -2.698745     -3.056981      0.068904
  O      -3.504992     -3.908593      0.403090
  C      -3.116104     -1.857266     -0.786895
  C      -3.503803     -0.775755      0.193413
  C      -4.851680     -0.607934      0.569200
  C      -5.168757      0.283602      1.584987
  N      -4.223842      0.983356      2.230954
  C      -2.916284      0.870428      1.841535
  C      -2.522800     -0.007832      0.820271
  C      -1.153412     -3.295862      2.001985
  C      -9.748518     -5.601336     14.099604
  C      -9.212272     -6.193979     12.813607
  O      -9.000759     -7.396455     12.680642
  N      -8.958548     -5.261931     11.823731
  C      -8.412548     -5.460266     10.547511
  C      -8.091324     -6.732889     10.031583
  C      -7.556949     -6.842262      8.752086
  C      -7.340340     -5.706144      7.984150
  F      -6.815963     -5.884635      6.743681
  C      -7.646121     -4.420116      8.459686
  C      -7.450505     -3.137681      7.720662
  O      -7.748357     -2.075087      8.270522
  C      -6.886733     -3.165058      6.309844
  C      -6.719615     -1.812779      5.676567
  C      -7.758623     -1.220985      4.943909
  C      -7.509812      0.008695      4.339950
  N      -6.352374      0.673024      4.420845
  C      -5.348486      0.131110      5.154934
  C      -5.513539     -1.131749      5.786344
  C      -8.185024     -4.333489      9.755082
  H      -9.941772     -0.870606      7.266574
  H     -11.291820      0.270097      7.563210
  H     -10.514988      0.225843      5.972672
  H      -8.050150     -0.198986      8.026165
  H      -5.934648     -0.168598      8.843891
  H      -3.982779      1.121456      9.728501
  H      -6.618560      6.957403      8.053048
  H      -7.968921      5.798495      8.087587
  H      -8.338886      4.498972      6.079388
  H      -7.356847      3.004115      4.332427
  H      -4.325639      5.807801      7.053888
  H      -8.132014      3.487021      8.366925
  H       0.873067     -3.805736      6.445182
  H      -0.113705     -2.412200      6.992087
  H      -0.862585     -4.005997      6.804411
  H       1.136211     -3.938787      4.275874
  H       2.241511     -3.092861      2.249910
  H       1.993705     -2.759534     -0.217636
  H      -2.289142     -1.528916     -1.428283
  H      -3.972805     -2.156575     -1.402725
  H      -5.637702     -1.191622      0.091781
  H      -6.191415      0.423004      1.933612
  H      -1.472196     -0.101817      0.545163
  H      -2.043312     -3.471999      2.602321
  H     -10.490879     -6.289699     14.520026
  H      -8.922150     -5.520336     14.821713
  H     -10.198566     -4.608004     13.971902
  H      -9.170499     -4.295624     12.056017
  H      -8.266053     -7.616565     10.639519
  H      -7.304893     -7.818163      8.336417
  H      -7.547624     -3.803377      5.700808
  H      -5.924515     -3.700338      6.343674
  H      -8.724926     -1.712610      4.829721
  H      -8.293530      0.490314      3.744127
  H      -4.687306     -1.601519      6.318796
  H      -8.423872     -3.334454     10.125755
  N      -4.104711      3.836045      2.239342
  H      -5.069028      3.722617      1.917900
  H      -3.486759      3.688300      1.436693
  H      -3.994373      4.802268      2.559126
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412830291119
  N      -3.293181      4.102839      5.032197
  Mo     -3.641770      2.372317      3.935530
  N      -4.177968      0.845799      5.245639
  C      -3.187296      0.342650      6.195062
  C      -2.187771      1.441061      6.459401
  N      -1.750181      2.035063      5.167116
  C      -1.090775      3.358497      5.393603
  C      -2.128283      4.375670      5.842490
  C      -0.811052      1.115414      4.452844
  C      -0.800654      1.474931      2.972051
  N      -2.185762      1.696875      2.623145
  H      -1.732430      5.394588      5.688365
  H      -2.354580      4.282836      6.920471
  H      -0.654722      3.671445      4.435840
  H      -0.274811      3.241939      6.124984
  H      -0.352230      0.652415      2.393473
  H      -0.197781      2.376990      2.776805
  H      -1.189387      0.091625      4.568934
  H       0.187109      1.177593      4.918339
  H      -3.666089      0.082864      7.154458
  H      -2.694515     -0.572791      5.821326
  H      -2.664367      2.235154      7.046997
  H      -1.309441      1.073328      7.016496
  C     -10.326102      0.124205      7.062977
  C      -9.391272      1.239161      7.482305
  O      -9.696929      2.425487      7.333368
  N      -8.209627      0.810973      8.038960
  C      -7.159288      1.587022      8.545320
  C      -5.983682      0.921584      8.939752
  C      -4.896679      1.636933      9.431535
  C      -4.977480      3.021040      9.534277
  F      -3.873012      3.695406      9.941918
  C      -6.131948      3.718188      9.158859
  C      -6.194322      5.214722      9.190391
  O      -5.685407      5.874268     10.081755
  C      -6.879073      5.892373      7.984760
  C      -6.397501      5.250870      6.711094
  C      -7.265099      4.508236      5.889238
  C      -6.730859      3.670862      4.918875
  N      -5.409289      3.579757      4.721438
  C      -4.563377      4.392911      5.422858
  C      -5.028147      5.240722      6.437996
  C      -7.220324      2.981116      8.668390
  C      -0.060479     -3.297862      6.369346
  C      -0.495929     -2.956149      4.962491
  O      -1.503981     -2.281418      4.734477
  N       0.307655     -3.456743      3.967273
  C       0.128667     -3.264307      2.578313
  C       1.259411     -3.067201      1.770950
  C       1.119840     -2.874641      0.399185
  C      -0.156639     -2.848817     -0.149124
  F      -0.273810     -2.654098     -1.488997
  C      -1.302774     -3.059031      0.623057
  C      -2.701457     -3.061990      0.074612
  O      -3.500108     -3.918344      0.414928
  C      -3.131825     -1.867096     -0.781876
  C      -3.516092     -0.782783      0.196611
  C      -4.863112     -0.610394      0.573665
  C      -5.176776      0.283454      1.588525
  N      -4.229212      0.980333      2.233705
  C      -2.922310      0.862630      1.843194
  C      -2.532382     -0.016515      0.821374
  C      -1.140630     -3.287974      1.996576
  C      -9.793895     -5.603221     14.092694
  C      -9.237723     -6.193102     12.813985
  O      -9.017219     -7.394565     12.685968
  N      -8.984895     -5.262454     11.822749
  C      -8.429928     -5.461286     10.550402
  C      -8.106746     -6.734215     10.036579
  C      -7.564873     -6.844187      8.760284
  C      -7.343599     -5.708414      7.993194
  F      -6.812734     -5.887501      6.755631
  C      -7.650820     -4.421966      8.466920
  C      -7.450929     -3.139831      7.728626
  O      -7.747402     -2.076994      8.278710
  C      -6.886812     -3.168055      6.317840
  C      -6.718834     -1.815482      5.684953
  C      -7.758554     -1.222073      4.954732
  C      -7.509828      0.008015      4.351722
  N      -6.351658      0.671292      4.430991
  C      -5.346518      0.126998      5.161866
  C      -5.511458     -1.136092      5.792678
  C      -8.196589     -4.334691      9.759437
  H      -9.925665     -0.878163      7.256977
  H     -11.274766      0.248014      7.603429
  H     -10.542565      0.229062      5.991241
  H      -8.044208     -0.201581      8.035260
  H      -5.925758     -0.164414      8.848428
  H      -3.977123      1.131720      9.728984
  H      -6.623351      6.958781      8.045460
  H      -7.971956      5.797938      8.079491
  H      -8.338608      4.497497      6.073330
  H      -7.354379      2.999102      4.330827
  H      -4.325970      5.804496      7.054121
  H      -8.132247      3.485801      8.365002
  H       0.907671     -3.811764      6.421151
  H      -0.014942     -2.372825      6.959466
  H      -0.825848     -3.941179      6.826178
  H       1.172870     -3.905138      4.255274
  H       2.254604     -3.063008      2.219668
  H       1.987179     -2.739776     -0.247035
  H      -2.311685     -1.538530     -1.431973
  H      -3.992453     -2.173341     -1.388780
  H      -5.651521     -1.192014      0.097656
  H      -6.198889      0.426898      1.937068
  H      -1.482265     -0.112957      0.545486
  H      -2.025751     -3.466384      2.603397
  H     -10.569066     -6.275105     14.480081
  H      -8.987251     -5.561491     14.839692
  H     -10.210317     -4.594830     13.969891
  H      -9.204178     -4.296783     12.050655
  H      -8.285335     -7.617622     10.643807
  H      -7.311135     -7.820343      8.346238
  H      -7.547038     -3.806506      5.708358
  H      -5.924752     -3.703545      6.352799
  H      -8.725473     -1.712773      4.841689
  H      -8.294423      0.491142      3.758292
  H      -4.684368     -1.607631      6.322150
  H      -8.436664     -3.335461     10.128754
  N      -4.094521      3.835690      2.242903
  H      -5.061943      3.736269      1.926138
  H      -3.482478      3.684118      1.436502
  H      -3.970384      4.798807      2.567019
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412847803659
  N      -3.293079      4.100750      5.032635
  Mo     -3.641253      2.371054      3.935907
  N      -4.177003      0.845927      5.247818
  C      -3.184810      0.342689      6.195606
  C      -2.184353      1.440535      6.457896
  N      -1.748107      2.034193      5.165063
  C      -1.089607      3.358310      5.390641
  C      -2.127309      4.374691      5.841147
  C      -0.809778      1.114526      4.450067
  C      -0.801072      1.473267      2.969173
  N      -2.186653      1.695325      2.621895
  H      -1.732691      5.394032      5.686894
  H      -2.351848      4.281115      6.919468
  H      -0.655335      3.671654      4.432218
  H      -0.272450      3.242522      6.120810
  H      -0.353879      0.649987      2.390636
  H      -0.198020      2.374807      2.772363
  H      -1.188356      0.090946      4.567129
  H       0.188943      1.176906      4.914402
  H      -3.662075      0.083464      7.155909
  H      -2.693575     -0.573264      5.821169
  H      -2.659942      2.235149      7.045591
  H      -1.305516      1.072701      7.014124
  C     -10.322159      0.120317      7.070029
  C      -9.386545      1.236545      7.484254
  O      -9.692499      2.422285      7.331886
  N      -8.205847      0.810674      8.044744
  C      -7.155273      1.589291      8.547224
  C      -5.976891      0.926407      8.938020
  C      -4.890127      1.644210      9.426589
  C      -4.973727      3.028126      9.529276
  F      -3.869346      3.705351      9.932556
  C      -6.130886      3.722489      9.157810
  C      -6.195536      5.219206      9.189119
  O      -5.690071      5.879729     10.081453
  C      -6.879326      5.894997      7.981844
  C      -6.397514      5.251676      6.709239
  C      -7.265082      4.507982      5.888567
  C      -6.730695      3.669811      4.918748
  N      -5.409273      3.578765      4.721163
  C      -4.563157      4.392098      5.422617
  C      -5.027887      5.241088      6.436587
  C      -7.219441      2.983188      8.670955
  C      -0.048881     -3.290880      6.367581
  C      -0.492092     -2.954925      4.961942
  O      -1.505603     -2.287544      4.736659
  N       0.314065     -3.447091      3.964669
  C       0.131248     -3.256882      2.575924
  C       1.260250     -3.060932      1.765921
  C       1.118341     -2.872243      0.393912
  C      -0.159069     -2.849058     -0.152363
  F      -0.279154     -2.658207     -1.492543
  C      -1.303502     -3.057964      0.622417
  C      -2.702507     -3.064712      0.074647
  O      -3.498367     -3.923913      0.414252
  C      -3.136561     -1.869907     -0.780488
  C      -3.519841     -0.785605      0.198405
  C      -4.866319     -0.613255      0.577574
  C      -5.178593      0.280983      1.592448
  N      -4.230237      0.978306      2.236021
  C      -2.924238      0.860841      1.843216
  C      -2.535413     -0.018555      0.821057
  C      -1.139241     -3.283354      1.996293
  C      -9.816679     -5.610174     14.086141
  C      -9.253845     -6.197976     12.809466
  O      -9.027217     -7.398546     12.683505
  N      -8.997326     -5.266608     11.820000
  C      -8.436194     -5.464375     10.550151
  C      -8.109694     -6.736779     10.037233
  C      -7.562283     -6.845671      8.763215
  C      -7.339305     -5.709423      7.997362
  F      -6.803293     -5.887542      6.761906
  C      -7.649031     -4.423308      8.470530
  C      -7.446290     -3.140662      7.733864
  O      -7.738936     -2.077927      8.285899
  C      -6.884599     -3.168553      6.321998
  C      -6.717839     -1.815363      5.689650
  C      -7.757990     -1.222211      4.960030
  C      -7.509622      0.007906      4.356761
  N      -6.351477      0.671391      4.434853
  C      -5.345885      0.127080      5.165399
  C      -5.510500     -1.135569      5.796965
  C      -8.199912     -4.337126      9.760981
  H      -9.919143     -0.881838      7.259095
  H     -11.267488      0.241829      7.616899
  H     -10.545953      0.227246      5.999997
  H      -8.038321     -0.201483      8.041947
  H      -5.916595     -0.159428      8.846730
  H      -3.968659      1.141277      9.722106
  H      -6.624233      6.961675      8.040800
  H      -7.972285      5.800465      8.076067
  H      -8.338439      4.497004      6.073211
  H      -7.353942      2.997085      4.331484
  H      -4.325729      5.805369      7.052238
  H      -8.133232      3.486085      8.370180
  H       0.908410     -3.825144      6.415423
  H       0.024651     -2.360215      6.946371
  H      -0.823776     -3.910658      6.840153
  H       1.182333     -3.890770      4.250727
  H       2.256213     -3.055337      2.212945
  H       1.984398     -2.738551     -0.254277
  H      -2.317949     -1.540729     -1.432213
  H      -3.998067     -2.177106     -1.385602
  H      -5.655551     -1.195130      0.103223
  H      -6.200369      0.424498      1.941716
  H      -1.485801     -0.113938      0.543024
  H      -2.023029     -3.460529      2.605269
  H     -10.613994     -6.268101     14.452441
  H      -9.021704     -5.598419     14.846468
  H     -10.207174     -4.590678     13.970640
  H      -9.219373     -4.301362     12.046864
  H      -8.289670     -7.620609     10.643441
  H      -7.305482     -7.821365      8.349965
  H      -7.543810     -3.808229      5.712921
  H      -5.921563     -3.702445      6.356194
  H      -8.724828     -1.713313      4.847358
  H      -8.294806      0.491056      3.764075
  H      -4.683466     -1.606972      6.326500
  H      -8.441353     -3.338260     10.130387
  N      -4.095504      3.833328      2.242795
  H      -5.064673      3.737504      1.930334
  H      -3.487091      3.681973      1.433670
  H      -3.967527      4.795375      2.568692
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412861907014
  N      -3.293203      4.097591      5.031731
  Mo     -3.640628      2.368694      3.935325
  N      -4.176035      0.844620      5.248772
  C      -3.182166      0.340996      6.194693
  C      -2.180824      1.438343      6.455219
  N      -1.746490      2.032149      5.161714
  C      -1.088618      3.356867      5.386519
  C      -2.126369      4.372742      5.838221
  C      -0.808651      1.112968      4.445491
  C      -0.800452      1.473730      2.965050
  N      -2.186418      1.695893      2.618318
  H      -1.732849      5.392384      5.683463
  H      -2.349210      4.278883      6.916911
  H      -0.655778      3.670450      4.427551
  H      -0.270528      3.241521      6.115680
  H      -0.353173      0.651324      2.385306
  H      -0.197779      2.375580      2.769030
  H      -1.187875      0.089606      4.561659
  H       0.190213      1.174536      4.909711
  H      -3.658124      0.082083      7.155750
  H      -2.692487     -0.575387      5.819361
  H      -2.655301      2.233236      7.043465
  H      -1.301153      1.070423      7.010037
  C     -10.319138      0.115169      7.084102
  C      -9.383544      1.233361      7.492711
  O      -9.690403      2.418415      7.337695
  N      -8.202594      0.810083      8.054601
  C      -7.151227      1.591147      8.552352
  C      -5.970061      0.930508      8.938933
  C      -4.882808      1.650842      9.422687
  C      -4.968924      3.034713      9.524815
  F      -3.864307      3.714863      9.923174
  C      -6.128813      3.726214      9.157881
  C      -6.195670      5.223293      9.188740
  O      -5.693478      5.884890     10.081632
  C      -6.878378      5.896798      7.979320
  C      -6.397194      5.250827      6.707822
  C      -7.264970      4.505529      5.889053
  C      -6.730809      3.666770      4.919498
  N      -5.409492      3.575917      4.720895
  C      -4.563147      4.389534      5.421908
  C      -5.027633      5.240118      6.434539
  C      -7.218032      2.984841      8.675792
  C      -0.037125     -3.277614      6.364170
  C      -0.488206     -2.948959      4.959267
  O      -1.509968     -2.293759      4.735624
  N       0.321672     -3.432355      3.960729
  C       0.135208     -3.247169      2.572054
  C       1.262736     -3.055815      1.758960
  C       1.118845     -2.872515      0.386513
  C      -0.159451     -2.850822     -0.157691
  F      -0.282567     -2.665687     -1.498388
  C      -1.302392     -3.055326      0.620319
  C      -2.701333     -3.064870      0.072377
  O      -3.494777     -3.926942      0.409856
  C      -3.136806     -1.870271     -0.782609
  C      -3.520390     -0.787026      0.197447
  C      -4.866390     -0.617389      0.579693
  C      -5.177947      0.276012      1.595512
  N      -4.229275      0.974831      2.237237
  C      -2.924286      0.860041      1.841287
  C      -2.535919     -0.018577      0.818158
  C      -1.136641     -3.274751      1.994787
  C      -9.846778     -5.614432     14.078631
  C      -9.273360     -6.200851     12.806075
  O      -9.049542     -7.401903     12.679598
  N      -9.009540     -5.268885     11.819187
  C      -8.443582     -5.466474     10.551401
  C      -8.115973     -6.738814     10.039090
  C      -7.563831     -6.847302      8.767043
  C      -7.337498     -5.710758      8.002639
  F      -6.797010     -5.888443      6.769085
  C      -7.647499     -4.424637      8.475570
  C      -7.439912     -3.141821      7.740524
  O      -7.726493     -2.078602      8.294305
  C      -6.880626     -3.170256      6.327610
  C      -6.715683     -1.816965      5.694928
  C      -7.756936     -1.224119      4.966767
  C      -7.509537      0.005805      4.362425
  N      -6.351376      0.669416      4.438058
  C      -5.344962      0.125466      5.167878
  C      -5.508465     -1.136582      5.800601
  C      -8.202956     -4.338893      9.764044
  H      -9.909864     -0.886578      7.261248
  H     -11.257994      0.229082      7.643806
  H     -10.557163      0.228376      6.017843
  H      -8.033029     -0.201609      8.053474
  H      -5.908308     -0.155406      8.848528
  H      -3.959135      1.150524      9.715973
  H      -6.623402      6.963658      8.035429
  H      -7.971421      5.802699      8.073769
  H      -8.338119      4.494401      6.074769
  H      -7.354094      2.993776      4.332576
  H      -4.325325      5.805598      7.048900
  H      -8.134027      3.485887      8.378614
  H       0.918730     -3.814726      6.409435
  H       0.044778     -2.343432      6.936387
  H      -0.811374     -3.890915      6.845866
  H       1.194105     -3.868641      4.245541
  H       2.259500     -3.049429      2.204291
  H       1.983866     -2.742104     -0.263754
  H      -2.318025     -1.539873     -1.433527
  H      -3.997990     -2.177262     -1.388209
  H      -5.655761     -1.200556      0.107144
  H      -6.199303      0.417352      1.946799
  H      -1.486890     -0.111861      0.537283
  H      -2.019273     -3.447952      2.606548
  H     -10.664439     -6.259112     14.423490
  H      -9.065851     -5.628019     14.853187
  H     -10.213989     -4.585819     13.967842
  H      -9.231423     -4.303547     12.045717
  H      -8.298514     -7.622885     10.644170
  H      -7.305634     -7.822847      8.354313
  H      -7.538779     -3.811826      5.719575
  H      -5.916384     -3.702170      6.361399
  H      -8.723895     -1.715481      4.855835
  H      -8.295961      0.488898      3.771286
  H      -4.681221     -1.607134      6.330489
  H      -8.444008     -3.340039     10.133754
  N      -4.100069      3.829390      2.242483
  H      -5.071518      3.736320      1.936349
  H      -3.496733      3.677715      1.429681
  H      -3.968230      4.790839      2.568765
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412871027846
  N      -3.294696      4.096487      5.030525
  Mo     -3.641088      2.367376      3.935556
  N      -4.174955      0.844206      5.251080
  C      -3.179431      0.342153      6.196374
  C      -2.177842      1.439852      6.454033
  N      -1.746239      2.032733      5.159170
  C      -1.088843      3.358077      5.382289
  C      -2.126652      4.373619      5.834539
  C      -0.808718      1.113789      4.441986
  C      -0.800579      1.476825      2.962156
  N      -2.186750      1.698658      2.615400
  H      -1.734276      5.393421      5.678010
  H      -2.347551      4.280728      6.913733
  H      -0.657276      3.671265      4.422646
  H      -0.269879      3.243628      6.110598
  H      -0.352329      0.655999      2.380938
  H      -0.198731      2.379526      2.767640
  H      -1.188763      0.090563      4.557013
  H       0.190087      1.174330      4.906489
  H      -3.654118      0.084695      7.158403
  H      -2.690513     -0.574719      5.821306
  H      -2.651358      2.235199      7.042426
  H      -1.296911      1.072791      7.007369
  C     -10.314373      0.111804      7.088815
  C      -9.380695      1.231133      7.498296
  O      -9.688409      2.415858      7.342733
  N      -8.198878      0.808964      8.059277
  C      -7.147659      1.591068      8.556190
  C      -5.965747      0.931233      8.941674
  C      -4.878389      1.652437      9.423716
  C      -4.965542      3.036351      9.525381
  F      -3.860767      3.717666      9.921840
  C      -6.126519      3.726721      9.160392
  C      -6.194576      5.224087      9.191707
  O      -5.694214      5.885956     10.085130
  C      -6.876777      5.896377      7.981303
  C      -6.397082      5.248344      6.710421
  C      -7.265396      4.500507      5.894463
  C      -6.732002      3.661613      4.924684
  N      -5.410921      3.572258      4.723366
  C      -4.564355      4.387233      5.422577
  C      -5.028061      5.238952      6.434543
  C      -7.215774      2.984626      8.679736
  C      -0.029778     -3.265124      6.358554
  C      -0.484658     -2.942042      4.953471
  O      -1.510906     -2.293955      4.730057
  N       0.326328     -3.423419      3.954820
  C       0.138067     -3.243221      2.565909
  C       1.265254     -3.057970      1.750954
  C       1.120784     -2.878871      0.378091
  C      -0.157874     -2.855709     -0.165063
  F      -0.282129     -2.675181     -1.506269
  C      -1.300590     -3.054651      0.614883
  C      -2.699315     -3.063171      0.065867
  O      -3.493221     -3.925375      0.401717
  C      -3.132845     -1.866752     -0.787648
  C      -3.518178     -0.786048      0.194658
  C      -4.864107     -0.620519      0.578704
  C      -5.176616      0.270960      1.595859
  N      -4.228841      0.971435      2.237254
  C      -2.924018      0.860567      1.839776
  C      -2.534761     -0.016082      0.815225
  C      -1.134651     -3.269484      1.989840
  C      -9.870909     -5.613790     14.075362
  C      -9.293373     -6.200483     12.804792
  O      -9.070770     -7.401842     12.679054
  N      -9.022257     -5.268483     11.819928
  C      -8.451837     -5.466709     10.554237
  C      -8.122354     -6.739270     10.043709
  C      -7.565515     -6.848238      8.773741
  C      -7.336233     -5.711964      8.009795
  F      -6.790802     -5.890188      6.778483
  C      -7.647921     -4.425619      8.481067
  C      -7.437148     -3.143056      7.746455
  O      -7.722348     -2.079396      8.300008
  C      -6.875724     -3.172145      6.334290
  C      -6.712036     -1.819546      5.699986
  C      -7.753164     -1.228960      4.969818
  C      -7.506775      0.000468      4.364065
  N      -6.349354      0.665340      4.439361
  C      -5.343056      0.123625      5.171090
  C      -5.505605     -1.137553      5.805664
  C      -8.208062     -4.339435      9.767416
  H      -9.901739     -0.889530      7.260174
  H     -11.251485      0.220766      7.652494
  H     -10.556964      0.228796      6.024007
  H      -8.027762     -0.202530      8.058013
  H      -5.903813     -0.154613      8.851759
  H      -3.953790      1.153486      9.716213
  H      -6.621502      6.963276      8.035254
  H      -7.969800      5.802751      8.076958
  H      -8.338146      4.488374      6.082487
  H      -7.355564      2.988125      4.338616
  H      -4.325337      5.806509      7.046531
  H      -8.132693      3.484830      8.383959
  H       0.923534     -3.806651      6.403711
  H       0.059147     -2.328327      6.925513
  H      -0.805653     -3.871559      6.846242
  H       1.201084     -3.855102      4.239446
  H       2.262407     -3.052640      2.195494
  H       1.985647     -2.752867     -0.273264
  H      -2.312126     -1.534443     -1.435068
  H      -3.992416     -2.171449     -1.396660
  H      -5.652599     -1.205156      0.106522
  H      -6.197875      0.408904      1.948747
  H      -1.485974     -0.106658      0.532556
  H      -2.016666     -3.438605      2.603473
  H     -10.704197     -6.246225     14.405494
  H      -9.099725     -5.648282     14.858892
  H     -10.218282     -4.577844     13.969289
  H      -9.242975     -4.302815     12.046031
  H      -8.307111     -7.623110     10.648452
  H      -7.305539     -7.823898      8.362409
  H      -7.531134     -3.816235      5.726072
  H      -5.910183     -3.701672      6.370628
  H      -8.719346     -1.721686      4.858465
  H      -8.293260      0.481684      3.771503
  H      -4.678567     -1.606266      6.337403
  H      -8.450184     -3.340425     10.136068
  N      -4.108701      3.825689      2.243003
  H      -5.081380      3.730950      1.941381
  H      -3.508541      3.674624      1.427753
  H      -3.977205      4.787629      2.568028
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412877143044
  N      -3.295569      4.096501      5.028050
  Mo     -3.642072      2.367441      3.933761
  N      -4.175750      0.845307      5.250713
  C      -3.179252      0.343082      6.194924
  C      -2.176944      1.440443      6.451402
  N      -1.747177      2.033220      5.155835
  C      -1.089358      3.358539      5.378474
  C      -2.126879      4.374216      5.830856
  C      -0.809939      1.114586      4.437668
  C      -0.801453      1.480020      2.958472
  N      -2.187506      1.702453      2.611149
  H      -1.734664      5.393914      5.673121
  H      -2.346967      4.282308      6.910295
  H      -0.657958      3.671564      4.418746
  H      -0.270231      3.243997      6.106567
  H      -0.352649      0.660522      2.375823
  H      -0.199816      2.383226      2.765774
  H      -1.190655      0.091421      4.551048
  H       0.188742      1.173784      4.902586
  H      -3.652931      0.085895      7.157490
  H      -2.691045     -0.573863      5.819135
  H      -2.649249      2.235868      7.040653
  H      -1.295210      1.073139      7.003252
  C     -10.312450      0.111033      7.093728
  C      -9.378182      1.230464      7.501409
  O      -9.686310      2.415197      7.346784
  N      -8.195865      0.808264      8.061347
  C      -7.144406      1.590255      8.558108
  C      -5.962402      0.930082      8.942283
  C      -4.874481      1.650888      9.423565
  C      -4.961448      3.034856      9.525536
  F      -3.856213      3.715987      9.921378
  C      -6.122604      3.725500      9.161758
  C      -6.190714      5.222963      9.194110
  O      -5.690732      5.883945     10.088362
  C      -6.873003      5.896086      7.984199
  C      -6.395456      5.247845      6.712639
  C      -7.264940      4.499777      5.897987
  C      -6.733051      3.661127      4.927320
  N      -5.412201      3.571788      4.723820
  C      -4.564805      4.386726      5.421909
  C      -5.027074      5.238827      6.434246
  C      -7.212413      2.983726      8.682020
  C      -0.028546     -3.254349      6.360032
  C      -0.486207     -2.937083      4.954375
  O      -1.515836     -2.294722      4.730227
  N       0.326921     -3.416192      3.956342
  C       0.138419     -3.240129      2.567162
  C       1.266067     -3.059604      1.751659
  C       1.122189     -2.884432      0.378236
  C      -0.156377     -2.860742     -0.165080
  F      -0.280455     -2.684541     -1.506891
  C      -1.299489     -3.055286      0.615604
  C      -2.697820     -3.063386      0.065032
  O      -3.492637     -3.924612      0.401028
  C      -3.129262     -1.866827     -0.789112
  C      -3.516083     -0.786867      0.193441
  C      -4.861906     -0.625154      0.579221
  C      -5.175431      0.265490      1.596813
  N      -4.228736      0.968922      2.236521
  C      -2.924166      0.861778      1.837332
  C      -2.533966     -0.014146      0.812607
  C      -1.134384     -3.265719      1.991090
  C      -9.881534     -5.615688     14.072060
  C      -9.302503     -6.202056     12.802000
  O      -9.087366     -7.404451     12.673318
  N      -9.024519     -5.269176     11.819895
  C      -8.454026     -5.467411     10.554274
  C      -8.125851     -6.740048     10.043060
  C      -7.568193     -6.848801      8.773424
  C      -7.336621     -5.712242      8.010566
  F      -6.789875     -5.890218      6.779783
  C      -7.647214     -4.425905      8.482460
  C      -7.434357     -3.143080      7.748954
  O      -7.716943     -2.079215      8.303583
  C      -6.873761     -3.171957      6.336494
  C      -6.711158     -1.819707      5.701506
  C      -7.752968     -1.229828      4.971659
  C      -7.507282     -0.000796      4.364802
  N      -6.349975      0.664373      4.439058
  C      -5.343253      0.123860      5.170926
  C      -5.505041     -1.137120      5.806125
  C      -8.208282     -4.339929      9.768365
  H      -9.897429     -0.890155      7.260019
  H     -11.246388      0.216783      7.663411
  H     -10.561993      0.230864      6.030893
  H      -8.025036     -0.203225      8.060732
  H      -5.901183     -0.155700      8.851659
  H      -3.949531      1.151897      9.714824
  H      -6.616552      6.962712      8.037783
  H      -7.965974      5.803520      8.081588
  H      -8.337388      4.487514      6.087818
  H      -7.357610      2.988375      4.341501
  H      -4.323463      5.806793      7.044860
  H      -8.129637      3.484030      8.387358
  H       0.929501     -3.787393      6.405782
  H       0.051988     -2.316286      6.926092
  H      -0.799012     -3.867292      6.848176
  H       1.204098     -3.842514      4.241677
  H       2.263191     -3.054762      2.196307
  H       1.987489     -2.762022     -0.273218
  H      -2.307012     -1.534201     -1.434377
  H      -3.987670     -2.170532     -1.400273
  H      -5.649319     -1.212163      0.108192
  H      -6.196502      0.400443      1.951453
  H      -1.485328     -0.102447      0.528569
  H      -2.016373     -3.431419      2.605564
  H     -10.724627     -6.239913     14.393025
  H      -9.116336     -5.663908     14.860622
  H     -10.215986     -4.575129     13.969603
  H      -9.241128     -4.303007     12.047767
  H      -8.312437     -7.624097     10.646941
  H      -7.309100     -7.824482      8.361590
  H      -7.529177     -3.816560      5.728833
  H      -5.907800     -3.700828      6.372538
  H      -8.719109     -1.722814      4.861227
  H      -8.294144      0.479620      3.772113
  H      -4.677629     -1.605137      6.337953
  H      -8.449630     -3.340862     10.137398
  N      -4.116563      3.823582      2.241313
  H      -5.089356      3.724849      1.941357
  H      -3.517253      3.673846      1.425174
  H      -3.988140      4.786437      2.564851
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412882206619
  N      -3.296358      4.096482      5.025033
  Mo     -3.643399      2.367314      3.931320
  N      -4.177412      0.846116      5.249400
  C      -3.180662      0.343391      6.193082
  C      -2.177716      1.440361      6.449028
  N      -1.749010      2.033012      5.153016
  C      -1.090300      3.357999      5.375558
  C      -2.127399      4.374301      5.827418
  C      -0.812057      1.114371      4.434284
  C      -0.802548      1.482040      2.955681
  N      -2.188231      1.705519      2.607230
  H      -1.734742      5.393671      5.668447
  H      -2.347361      4.283770      6.906971
  H      -0.658265      3.670707      4.416049
  H      -0.271530      3.242980      6.103964
  H      -0.353200      0.663722      2.371852
  H      -0.200705      2.385556      2.765097
  H      -1.193763      0.091341      4.545987
  H       0.186351      1.171974      4.899970
  H      -3.653954      0.086394      7.155902
  H      -2.692782     -0.573595      5.816960
  H      -2.648949      2.235905      7.038983
  H      -1.295553      1.072559      6.999847
  C     -10.310852      0.109896      7.102193
  C      -9.376148      1.229696      7.507909
  O      -9.684715      2.414365      7.353377
  N      -8.191974      0.807683      8.063996
  C      -7.140095      1.589640      8.559733
  C      -5.957694      0.929459      8.942361
  C      -4.869078      1.650147      9.422336
  C      -4.955966      3.034113      9.524393
  F      -3.850236      3.715162      9.919023
  C      -6.117447      3.724952      9.161688
  C      -6.185852      5.222308      9.194426
  O      -5.684970      5.882796     10.088687
  C      -6.869352      5.896206      7.985681
  C      -6.393888      5.248368      6.713192
  C      -7.264522      4.500487      5.899374
  C      -6.734103      3.661755      4.928120
  N      -5.413432      3.571830      4.723156
  C      -4.565221      4.386663      5.420056
  C      -5.026082      5.239263      6.432708
  C      -7.207820      2.983163      8.683370
  C      -0.023880     -3.240137      6.362965
  C      -0.485018     -2.930498      4.956656
  O      -1.518893     -2.295170      4.731947
  N       0.329579     -3.408351      3.959222
  C       0.140229     -3.237104      2.569728
  C       1.267864     -3.060364      1.753160
  C       1.123591     -2.888992      0.379268
  C      -0.155193     -2.865612     -0.163575
  F      -0.279801     -2.692900     -1.505789
  C      -1.298107     -3.057076      0.618210
  C      -2.696739     -3.064652      0.068066
  O      -3.492556     -3.924215      0.405869
  C      -3.126388     -1.869172     -0.788149
  C      -3.514560     -0.788946      0.193521
  C      -4.860176     -0.630374      0.581025
  C      -5.174416      0.260473      1.598286
  N      -4.228598      0.966943      2.235839
  C      -2.924319      0.862479      1.835170
  C      -2.533503     -0.013396      0.810792
  C      -1.132781     -3.263205      1.994170
  C      -9.887235     -5.619383     14.069193
  C      -9.310130     -6.204950     12.797886
  O      -9.102389     -7.408276     12.665720
  N      -9.025614     -5.270852     11.818834
  C      -8.456636     -5.468817     10.552526
  C      -8.131493     -6.741496     10.039429
  C      -7.574527     -6.849766      8.769441
  C      -7.340533     -5.712685      8.008078
  F      -6.793981     -5.890096      6.777129
  C      -7.648543     -4.426405      8.481697
  C      -7.434122     -3.143109      7.749591
  O      -7.714747     -2.079344      8.305623
  C      -6.874573     -3.171222      6.336816
  C      -6.712279     -1.819040      5.701876
  C      -7.755049     -1.228721      4.973648
  C      -7.509766      0.000014      4.366081
  N      -6.352138      0.664845      4.439044
  C      -5.344713      0.124482      5.169880
  C      -5.505963     -1.136731      5.804919
  C      -8.209043     -4.340872      9.767860
  H      -9.891729     -0.890787      7.261280
  H     -11.240121      0.210244      7.680572
  H     -10.570325      0.233680      6.042266
  H      -8.021569     -0.203872      8.063850
  H      -5.897030     -0.156347      8.851278
  H      -3.943621      1.151098      9.711852
  H      -6.611902      6.962574      8.039423
  H      -7.962197      5.804343      8.085175
  H      -8.336756      4.488406      6.090489
  H      -7.359766      2.989574      4.342839
  H      -4.321578      5.807187      7.042349
  H      -8.125388      3.483408      8.389731
  H       0.936807     -3.768282      6.409553
  H       0.052222     -2.299577      6.925483
  H      -0.790752     -3.855040      6.854316
  H       1.209875     -3.827742      4.245298
  H       2.265222     -3.055254      2.197290
  H       1.988941     -2.769342     -0.272617
  H      -2.302879     -1.536968     -1.432032
  H      -3.983710     -2.172941     -1.400859
  H      -5.646645     -1.219922      0.111605
  H      -6.195162      0.393357      1.954681
  H      -1.484987     -0.100216      0.525690
  H      -2.014475     -3.426067      2.609767
  H     -10.743905     -6.230977     14.378662
  H      -9.128847     -5.689431     14.862573
  H     -10.202161     -4.572057     13.974295
  H      -9.236845     -4.304143     12.049395
  H      -8.320125     -7.625934     10.642110
  H      -7.317794     -7.825470      8.356186
  H      -7.531173     -3.814985      5.729466
  H      -5.908944     -3.700765      6.371917
  H      -8.721623     -1.721225      4.864722
  H      -8.297134      0.480418      3.774092
  H      -4.677737     -1.605077      6.335283
  H      -8.448741     -3.341781     10.137883
  N      -4.122690      3.821820      2.238786
  H      -5.094905      3.718390      1.938489
  H      -3.522687      3.673056      1.422936
  H      -3.998283      4.785837      2.560370
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412886866349
  N      -3.297056      4.095888      5.022425
  Mo     -3.645504      2.366525      3.929149
  N      -4.178982      0.846408      5.248535
  C      -3.181736      0.343184      6.191356
  C      -2.177911      1.439650      6.446141
  N      -1.750609      2.032108      5.149560
  C      -1.091017      3.356780      5.371780
  C      -2.127491      4.373579      5.823997
  C      -0.814583      1.113421      4.429714
  C      -0.805313      1.482621      2.951508
  N      -2.190960      1.706994      2.603159
  H      -1.734498      5.392690      5.664023
  H      -2.346808      4.283945      6.903727
  H      -0.659016      3.669410      4.412266
  H      -0.272112      3.241245      6.099951
  H      -0.356249      0.664894      2.366663
  H      -0.203180      2.386144      2.761886
  H      -1.196969      0.090482      4.540520
  H       0.184040      1.169776      4.895096
  H      -3.654184      0.086399      7.154626
  H      -2.694332     -0.573896      5.814852
  H      -2.647780      2.235441      7.036847
  H      -1.295214      1.071283      6.995732
  C     -10.309044      0.111524      7.105080
  C      -9.371802      1.230537      7.507224
  O      -9.679525      2.415484      7.352797
  N      -8.187763      0.807568      8.062785
  C      -7.136037      1.588638      8.559912
  C      -5.954691      0.927577      8.944150
  C      -4.866058      1.647289      9.425563
  C      -4.951829      3.031302      9.527318
  F      -3.846039      3.711329      9.923338
  C      -6.112287      3.723297      9.163046
  C      -6.179956      5.220464      9.196320
  O      -5.677618      5.880165     10.090568
  C      -6.864629      5.895732      7.989128
  C      -6.391402      5.248367      6.715641
  C      -7.263608      4.501127      5.902829
  C      -6.735120      3.662234      4.930726
  N      -5.414813      3.571653      4.723794
  C      -4.565311      4.386208      5.419169
  C      -5.024090      5.238799      6.432894
  C      -7.202610      2.982305      8.683250
  C      -0.015866     -3.226972      6.366084
  C      -0.481633     -2.924883      4.959693
  O      -1.520076     -2.296870      4.735384
  N       0.334663     -3.399469      3.962102
  C       0.143778     -3.231456      2.572480
  C       1.270776     -3.054976      1.754816
  C       1.125390     -2.886709      0.380632
  C      -0.153737     -2.866205     -0.161528
  F      -0.279200     -2.696582     -1.504071
  C      -1.295910     -3.057703      0.621253
  C      -2.695075     -3.067697      0.072352
  O      -3.490462     -3.926286      0.413720
  C      -3.126092     -1.874353     -0.786018
  C      -3.515416     -0.793295      0.194170
  C      -4.860906     -0.637035      0.582920
  C      -5.175909      0.254674      1.599146
  N      -4.230876      0.963988      2.234676
  C      -2.926759      0.861569      1.832963
  C      -2.535373     -0.014705      0.809260
  C      -1.129478     -3.260634      1.997609
  C      -9.892769     -5.621351     14.066794
  C      -9.316676     -6.206009     12.794644
  O      -9.116178     -7.410232     12.659289
  N      -9.025915     -5.270976     11.818376
  C      -8.458627     -5.469027     10.551346
  C      -8.136713     -6.741919     10.036716
  C      -7.580863     -6.850194      8.766264
  C      -7.344801     -5.712918      8.005824
  F      -6.799289     -5.890334      6.774446
  C      -7.649890     -4.426441      8.480837
  C      -7.434487     -3.142939      7.749451
  O      -7.713363     -2.079137      8.306582
  C      -6.876681     -3.170817      6.336048
  C      -6.714063     -1.818580      5.701352
  C      -7.757190     -1.227810      4.973899
  C      -7.511785      0.000732      4.366128
  N      -6.353896      0.665197      4.438779
  C      -5.346271      0.124791      5.169164
  C      -5.507486     -1.136766      5.803685
  C      -8.209344     -4.340872      9.767500
  H      -9.887299     -0.889125      7.257358
  H     -11.232856      0.208234      7.692947
  H     -10.579156      0.238999      6.048361
  H      -8.018738     -0.204250      8.063387
  H      -5.894959     -0.158249      8.852872
  H      -3.941548      1.147034      9.715985
  H      -6.605909      6.961762      8.043582
  H      -7.957378      5.804877      8.090430
  H      -8.335587      4.489455      6.095421
  H      -7.362141      2.990288      4.346636
  H      -4.318330      5.806170      7.041597
  H      -8.119306      3.483300      8.388139
  H       0.946060     -3.752831      6.412596
  H       0.059304     -2.283438      6.923801
  H      -0.780163     -3.840947      6.862528
  H       1.218617     -3.811058      4.248273
  H       2.268481     -3.047897      2.198137
  H       1.990382     -2.767478     -0.271787
  H      -2.303085     -1.542382     -1.430634
  H      -3.983139     -2.180094     -1.398166
  H      -5.646494     -1.229091      0.115195
  H      -6.196421      0.386123      1.956760
  H      -1.486984     -0.099904      0.523153
  H      -2.010541     -3.423198      2.614144
  H     -10.765882     -6.217111     14.361326
  H      -9.144012     -5.718213     14.866342
  H     -10.183720     -4.566349     13.981288
  H      -9.231965     -4.303720     12.051259
  H      -8.327148     -7.626494     10.638640
  H      -7.326682     -7.826095      8.351889
  H      -7.535115     -3.813233      5.729210
  H      -5.911787     -3.701741      6.369680
  H      -8.724041     -1.719843      4.865489
  H      -8.299095      0.481203      3.774149
  H      -4.678735     -1.605722      6.332709
  H      -8.447198     -3.341626     10.138260
  N      -4.129553      3.819582      2.236675
  H      -5.100788      3.710774      1.935072
  H      -3.527966      3.672562      1.421634
  H      -4.010239      4.784700      2.556803
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412890584116
  N      -3.297854      4.096543      5.019374
  Mo     -3.647675      2.366948      3.926542
  N      -4.181750      0.847997      5.246682
  C      -3.184669      0.343739      6.189035
  C      -2.179897      1.439393      6.443493
  N      -1.752675      2.031638      5.146808
  C      -1.092227      3.355905      5.369069
  C      -2.128082      4.373524      5.820980
  C      -0.817542      1.112619      4.426439
  C      -0.807741      1.482984      2.948556
  N      -2.193192      1.708696      2.599592
  H      -1.734327      5.392289      5.660672
  H      -2.347579      4.284406      6.900700
  H      -0.659715      3.668360      4.409755
  H      -0.273604      3.239752      6.097459
  H      -0.359060      0.665414      2.363212
  H      -0.204825      2.386136      2.759864
  H      -1.200843      0.089934      4.536644
  H       0.181184      1.167724      4.891803
  H      -3.657014      0.087059      7.152393
  H      -2.697856     -0.573592      5.812417
  H      -2.648785      2.235607      7.034424
  H      -1.297312      1.070211      6.992741
  C     -10.306515      0.111641      7.111893
  C      -9.368233      1.230811      7.511321
  O      -9.676068      2.415683      7.356300
  N      -8.183191      0.808144      8.064867
  C      -7.131024      1.589356      8.560605
  C      -5.949184      0.928519      8.943894
  C      -4.860178      1.648352      9.424396
  C      -4.945830      3.032285      9.526068
  F      -3.839719      3.712334      9.920850
  C      -6.106636      3.724291      9.162573
  C      -6.174474      5.221232      9.195869
  O      -5.670414      5.880887     10.089339
  C      -6.861223      5.897183      7.990233
  C      -6.389755      5.250625      6.715705
  C      -7.263292      4.504401      5.903442
  C      -6.736347      3.665079      4.930778
  N      -5.416350      3.573444      4.722784
  C      -4.565675      4.387582      5.417050
  C      -5.022666      5.240187      6.431637
  C      -7.197364      2.983104      8.683804
  C      -0.011707     -3.217516      6.372801
  C      -0.480361     -2.921535      4.966169
  O      -1.521853     -2.298625      4.741567
  N       0.337373     -3.394197      3.968853
  C       0.145727     -3.228902      2.579044
  C       1.272401     -3.052987      1.760728
  C       1.126461     -2.887530      0.386266
  C      -0.152777     -2.869286     -0.155735
  F      -0.278464     -2.702375     -1.498614
  C      -1.294560     -3.060389      0.627533
  C      -2.694174     -3.072101      0.080053
  O      -3.489232     -3.929937      0.424132
  C      -3.126216     -1.881070     -0.781224
  C      -3.516356     -0.798180      0.196521
  C      -4.861741     -0.642847      0.586030
  C      -5.177108      0.250488      1.600656
  N      -4.232521      0.962403      2.234006
  C      -2.928773      0.860951      1.831397
  C      -2.536963     -0.016828      0.809153
  C      -1.127552     -3.260606      2.004370
  C      -9.891193     -5.628561     14.063041
  C      -9.317187     -6.210928     12.788962
  O      -9.124242     -7.415889     12.648966
  N      -9.020776     -5.274000     11.816306
  C      -8.457048     -5.470979     10.547505
  C      -8.139109     -6.743606     10.029752
  C      -7.586366     -6.850750      8.757871
  C      -7.349579     -5.712616      7.998956
  F      -6.807257     -5.888881      6.766052
  C      -7.650754     -4.426344      8.477061
  C      -7.435075     -3.142056      7.747188
  O      -7.710893     -2.078741      8.306813
  C      -6.881404     -3.168716      6.332151
  C      -6.718313     -1.815642      5.699134
  C      -7.761873     -1.223367      4.973503
  C      -7.516119      0.005504      4.366543
  N      -6.357606      0.669033      4.438590
  C      -5.349659      0.127252      5.167486
  C      -5.511166     -1.134832      5.800954
  C      -8.207099     -4.341895      9.765202
  H      -9.882066     -0.888673      7.258840
  H     -11.226334      0.204919      7.706612
  H     -10.584264      0.241711      6.057525
  H      -8.014190     -0.203707      8.065293
  H      -5.889332     -0.157332      8.852643
  H      -3.935690      1.147639      9.714109
  H      -6.602058      6.963072      8.045423
  H      -7.953844      5.806621      8.093048
  H      -8.335111      4.493369      6.096890
  H      -7.364466      2.993116      4.347872
  H      -4.315858      5.806654      7.039940
  H      -8.114222      3.484082      8.389230
  H       0.947791     -3.747711      6.419955
  H       0.069414     -2.270706      6.924240
  H      -0.777673     -3.824291      6.875397
  H       1.223863     -3.799980      4.255516
  H       2.270308     -3.044387      2.203567
  H       1.991318     -2.768927     -0.266443
  H      -2.303600     -1.550259     -1.426902
  H      -3.983062     -2.189095     -1.392528
  H      -5.646826     -1.237040      0.120165
  H      -6.197450      0.381635      1.958807
  H      -1.488721     -0.100911      0.522199
  H      -2.008470     -3.422405      2.621276
  H     -10.784281     -6.203709     14.338722
  H      -9.154988     -5.759881     14.869128
  H     -10.151618     -4.564660     13.991057
  H      -9.221351     -4.306443     12.052645
  H      -8.330259     -7.628842     10.630488
  H      -7.335231     -7.826455      8.341181
  H      -7.542854     -3.808782      5.726108
  H      -5.917547     -3.701685      6.362229
  H      -8.729256     -1.714534      4.865729
  H      -8.303568      0.487079      3.775651
  H      -4.681944     -1.605053      6.328128
  H      -8.442124     -3.342817     10.138182
  N      -4.135314      3.817727      2.233450
  H      -5.105175      3.703151      1.929522
  H      -3.531049      3.672525      1.420044
  H      -4.021864      4.783987      2.552210
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412895501057
  N      -3.298583      4.095685      5.016395
  Mo     -3.650200      2.365641      3.924218
  N      -4.184269      0.847635      5.244858
  C      -3.187081      0.342336      6.186502
  C      -2.181410      1.437212      6.440496
  N      -1.754392      2.029345      5.143699
  C      -1.093247      3.353279      5.365701
  C      -2.128289      4.371713      5.817711
  C      -0.820453      1.110175      4.422352
  C      -0.810558      1.482120      2.944825
  N      -2.196104      1.708789      2.595851
  H      -1.733767      5.390161      5.657393
  H      -2.347670      4.282641      6.897461
  H      -0.660800      3.665550      4.406311
  H      -0.274526      3.236604      6.093900
  H      -0.362313      0.664834      2.358780
  H      -0.207131      2.385020      2.756932
  H      -1.204566      0.087721      4.531971
  H       0.178565      1.164026      4.887341
  H      -3.659177      0.085626      7.149985
  H      -2.700964     -0.575287      5.809684
  H      -2.649439      2.233837      7.031585
  H      -1.298886      1.067343      6.989401
  C     -10.304643      0.113784      7.116998
  C      -9.364537      1.232550      7.513302
  O      -9.671514      2.417539      7.357529
  N      -8.179570      0.809453      8.066677
  C      -7.126958      1.590221      8.561971
  C      -5.945450      0.928987      8.945966
  C      -4.856232      1.648560      9.426476
  C      -4.941061      3.032525      9.527672
  F      -3.834800      3.712074      9.922625
  C      -6.101454      3.724974      9.163567
  C      -6.168682      5.221814      9.196402
  O      -5.662606      5.881736     10.088573
  C      -6.857322      5.898041      7.991917
  C      -6.387655      5.251617      6.716627
  C      -7.262755      4.506551      5.905194
  C      -6.737547      3.666649      4.931918
  N      -5.417926      3.573862      4.722609
  C      -4.565834      4.387454      5.415569
  C      -5.020736      5.239918      6.431263
  C      -7.192391      2.984082      8.684632
  C      -0.003577     -3.209206      6.377685
  C      -0.476334     -2.918331      4.971436
  O      -1.522248     -2.302550      4.747598
  N       0.343393     -3.386402      3.973544
  C       0.150343     -3.222442      2.583796
  C       1.276107     -3.043632      1.764832
  C       1.129107     -2.879535      0.390374
  C      -0.150310     -2.865837     -0.151321
  F      -0.276763     -2.700235     -1.494305
  C      -1.291152     -3.059950      0.632327
  C      -2.691049     -3.076375      0.086324
  O      -3.483931     -3.935164      0.433036
  C      -3.126798     -1.888375     -0.777669
  C      -3.517923     -0.804078      0.198038
  C      -4.863244     -0.649784      0.588309
  C      -5.179043      0.244921      1.601488
  N      -4.234807      0.959057      2.233106
  C      -2.931441      0.858753      1.829560
  C      -2.539152     -0.020228      0.808480
  C      -1.123031     -3.258609      2.009501
  C      -9.892181     -5.632216     14.060540
  C      -9.319728     -6.213043     12.785117
  O      -9.135372     -7.418892     12.640912
  N      -9.015827     -5.274743     11.816214
  C      -8.456221     -5.471538     10.545501
  C      -8.143475     -6.744332     10.025017
  C      -7.594542     -6.851248      8.751484
  C      -7.356580     -5.712720      7.993547
  F      -6.818451     -5.888786      6.758827
  C      -7.652378     -4.426199      8.474452
  C      -7.435602     -3.141554      7.745458
  O      -7.707108     -2.078312      8.307195
  C      -6.886708     -3.167952      6.328535
  C      -6.722699     -1.814222      5.696889
  C      -7.766215     -1.220640      4.972279
  C      -7.519849      0.008513      4.366112
  N      -6.360791      0.671122      4.437944
  C      -5.352962      0.127959      5.166026
  C      -5.515015     -1.134363      5.798820
  C      -8.204857     -4.342003      9.764312
  H      -9.877083     -0.886491      7.254967
  H     -11.218827      0.202069      7.721188
  H     -10.592526      0.248901      6.066060
  H      -8.011105     -0.202492      8.066983
  H      -5.885812     -0.156989      8.855465
  H      -3.932389      1.147123      9.717097
  H      -6.597765      6.963829      8.047317
  H      -7.949864      5.807927      8.095810
  H      -8.334409      4.496499      6.099540
  H      -7.366835      2.994735      4.350209
  H      -4.312733      5.805431      7.039017
  H      -8.108851      3.485466      8.389508
  H       0.954107     -3.742742      6.424099
  H       0.083538     -2.259574      6.923528
  H      -0.770066     -3.809901      6.886568
  H       1.232918     -3.785701      4.259943
  H       2.274252     -3.031694      2.207079
  H       1.993377     -2.758658     -0.262701
  H      -2.305823     -1.557602     -1.425462
  H      -3.983830     -2.199963     -1.386881
  H      -5.647853     -1.245928      0.124123
  H      -6.199293      0.375523      1.960039
  H      -1.491100     -0.102857      0.520483
  H      -2.003492     -3.422350      2.626570
  H     -10.809692     -6.179676     14.312310
  H      -9.174084     -5.805372     14.874764
  H     -10.113925     -4.558676     14.004640
  H      -9.209817     -4.306648     12.055799
  H      -8.335659     -7.629839     10.625024
  H      -7.347314     -7.827085      8.332765
  H      -7.551558     -3.805667      5.723783
  H      -5.924071     -3.703297      6.354693
  H      -8.734033     -1.711007      4.864706
  H      -8.307256      0.491260      3.776113
  H      -4.685814     -1.605444      6.325219
  H      -8.435851     -3.342782     10.139413
  N      -4.142324      3.813791      2.230826
  H      -5.110984      3.693717      1.925168
  H      -3.535661      3.670115      1.418925
  H      -4.034404      4.781164      2.548098
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412899041863
  N      -3.299525      4.096970      5.014216
  Mo     -3.651774      2.366173      3.923079
  N      -4.186004      0.848667      5.243749
  C      -3.188930      0.343205      6.185451
  C      -2.183065      1.437842      6.439439
  N      -1.755548      2.029636      5.142711
  C      -1.094404      3.353565      5.364308
  C      -2.129191      4.372437      5.815759
  C      -0.822001      1.110337      4.421286
  C      -0.811757      1.482790      2.943901
  N      -2.197311      1.709655      2.594465
  H      -1.734222      5.390741      5.655789
  H      -2.348989      4.283166      6.895426
  H      -0.661908      3.665458      4.404825
  H      -0.275734      3.237089      6.092605
  H      -0.363410      0.665612      2.357782
  H      -0.208240      2.385641      2.756350
  H      -1.206393      0.088007      4.530805
  H       0.177096      1.163781      4.886223
  H      -3.661205      0.086630      7.148870
  H      -2.703113     -0.574645      5.808832
  H      -2.651206      2.234757      7.030067
  H      -1.300829      1.067969      6.988815
  C     -10.302890      0.114935      7.119152
  C      -9.362992      1.233731      7.515792
  O      -9.670338      2.418704      7.360877
  N      -8.177629      0.810681      8.068461
  C      -7.124588      1.591442      8.562894
  C      -5.942832      0.930144      8.946151
  C      -4.853352      1.649715      9.426039
  C      -4.937952      3.033679      9.527437
  F      -3.831411      3.713070      9.921748
  C      -6.098587      3.726099      9.164121
  C      -6.165574      5.222963      9.196729
  O      -5.658176      5.883283     10.087781
  C      -6.855948      5.898920      7.992987
  C      -6.387252      5.252707      6.717157
  C      -7.263115      4.507938      5.906443
  C      -6.738706      3.667876      4.932736
  N      -5.419321      3.574986      4.722423
  C      -4.566550      4.388678      5.414511
  C      -5.020448      5.240838      6.430865
  C      -7.189851      2.985253      8.685809
  C      -0.006861     -3.211216      6.381338
  C      -0.478124     -2.919642      4.974750
  O      -1.523075     -2.302677      4.749848
  N       0.342236     -3.388177      3.977521
  C       0.150398     -3.223458      2.587689
  C       1.276624     -3.042879      1.769824
  C       1.130697     -2.878027      0.395394
  C      -0.148238     -2.865244     -0.147468
  F      -0.273541     -2.698885     -1.490474
  C      -1.289592     -3.061000      0.635006
  C      -2.689051     -3.078626      0.088295
  O      -3.481390     -3.938078      0.434627
  C      -3.125802     -1.891070     -0.776123
  C      -3.517564     -0.806350      0.198879
  C      -4.863035     -0.652242      0.588765
  C      -5.179404      0.242930      1.601297
  N      -4.235554      0.957915      2.232677
  C      -2.932263      0.858191      1.829167
  C      -2.539281     -0.021539      0.808891
  C      -1.122435     -3.260606      2.012266
  C      -9.889860     -5.635921     14.058599
  C      -9.316615     -6.215286     12.782891
  O      -9.137021     -7.421514     12.635769
  N      -9.008580     -5.275783     11.816518
  C      -8.451817     -5.471924     10.544413
  C      -8.140544     -6.744497     10.022534
  C      -7.594420     -6.850816      8.747747
  C      -7.357678     -5.711880      7.990054
  F      -6.822397     -5.887366      6.754015
  C      -7.651727     -4.425511      8.472473
  C      -7.435805     -3.140541      7.743721
  O      -7.705732     -2.077538      8.306487
  C      -6.889880     -3.166521      6.325566
  C      -6.725491     -1.812330      5.694814
  C      -7.768509     -1.218423      4.969808
  C      -7.521794      0.011117      4.364493
  N      -6.362638      0.673485      4.436839
  C      -5.355190      0.129628      5.165025
  C      -5.517755     -1.132614      5.797734
  C      -8.201459     -4.341955      9.763537
  H      -9.875407     -0.885446      7.256460
  H     -11.217437      0.203068      7.722728
  H     -10.589702      0.250513      6.067942
  H      -8.008598     -0.201175      8.067551
  H      -5.882963     -0.155816      8.855830
  H      -3.929478      1.148157      9.716341
  H      -6.596886      6.964839      8.048244
  H      -7.948388      5.808381      8.097463
  H      -8.334614      4.497991      6.101616
  H      -7.368395      2.995710      4.351727
  H      -4.311930      5.806188      7.038146
  H      -8.106502      3.486691      8.391363
  H       0.947522     -3.750557      6.428543
  H       0.086678     -2.261153      6.925438
  H      -0.777010     -3.806086      6.891468
  H       1.231143     -3.788332      4.264614
  H       2.274379     -3.030072      2.212934
  H       1.995305     -2.755735     -0.256979
  H      -2.305277     -1.560120     -1.424370
  H      -3.982786     -2.203756     -1.384815
  H      -5.647365     -1.248965      0.124837
  H      -6.199851      0.373252      1.959337
  H      -1.491209     -0.103369      0.520813
  H      -2.003461     -3.425778      2.628132
  H     -10.822388     -6.165305     14.293940
  H      -9.185070     -5.834960     14.878336
  H     -10.087228     -4.557179     14.012929
  H      -9.199674     -4.307599     12.058063
  H      -8.331736     -7.630299     10.622424
  H      -7.348277     -7.826462      8.327950
  H      -7.556438     -3.803140      5.721604
  H      -5.927714     -3.702849      6.349180
  H      -8.736230     -1.708813      4.861460
  H      -8.308958      0.494398      3.774594
  H      -4.688994     -1.603834      6.324656
  H      -8.431132     -3.342896     10.139904
  N      -4.147600      3.811321      2.228975
  H      -5.115355      3.687069      1.922152
  H      -3.539010      3.668639      1.418344
  H      -4.043881      4.779564      2.545009
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412901705242
  N      -3.299904      4.097791      5.013207
  Mo     -3.652609      2.366404      3.922795
  N      -4.186844      0.848515      5.242698
  C      -3.189809      0.342893      6.184426
  C      -2.184236      1.437592      6.439194
  N      -1.756001      2.029499      5.142814
  C      -1.095032      3.353437      5.364207
  C      -2.129667      4.372484      5.815263
  C      -0.822439      1.110349      4.421350
  C      -0.812100      1.483111      2.943998
  N      -2.197740      1.709544      2.594424
  H      -1.734287      5.390740      5.656141
  H      -2.350033      4.282586      6.894786
  H      -0.662611      3.665030      4.404580
  H      -0.276332      3.237246      6.092525
  H      -0.363349      0.666178      2.357860
  H      -0.208995      2.386233      2.756603
  H      -1.206593      0.087955      4.530793
  H       0.176691      1.163874      4.886243
  H      -3.662352      0.085853      7.147587
  H      -2.703910     -0.574835      5.807618
  H      -2.653057      2.234380      7.029479
  H      -1.302334      1.067881      6.989214
  C     -10.303775      0.117187      7.117568
  C      -9.364056      1.235525      7.515775
  O      -9.670815      2.420675      7.361450
  N      -8.179173      0.811715      8.069071
  C      -7.125653      1.591776      8.563776
  C      -5.944407      0.929615      8.947140
  C      -4.854550      1.648531      9.427136
  C      -4.938237      3.032598      9.528722
  F      -3.831351      3.711146      9.923527
  C      -6.098408      3.725662      9.165335
  C      -6.164291      5.222717      9.197873
  O      -5.655507      5.883059     10.087977
  C      -6.855356      5.898610      7.994397
  C      -6.387063      5.252508      6.718246
  C      -7.263297      4.508064      5.907751
  C      -6.739206      3.668270      4.933603
  N      -5.419913      3.575514      4.722665
  C      -4.566817      4.389126      5.414480
  C      -5.020365      5.240748      6.431396
  C      -7.190073      2.985552      8.686865
  C      -0.008441     -3.217156      6.381751
  C      -0.477969     -2.921966      4.975259
  O      -1.521144     -2.302210      4.750087
  N       0.342006     -3.391515      3.978096
  C       0.151058     -3.224667      2.588382
  C       1.277459     -3.041325      1.771450
  C       1.132169     -2.874268      0.397257
  C      -0.146489     -2.861959     -0.146288
  F      -0.271190     -2.693483     -1.489073
  C      -1.288087     -3.060231      0.635285
  C      -2.687158     -3.078866      0.087842
  O      -3.478583     -3.939576      0.433119
  C      -3.125159     -1.891498     -0.776307
  C      -3.517154     -0.806788      0.198686
  C      -4.862823     -0.652304      0.587754
  C      -5.179561      0.242829      1.600221
  N      -4.235859      0.957523      2.232217
  C      -2.932446      0.857794      1.829200
  C      -2.539038     -0.022222      0.809265
  C      -1.121431     -3.262071      2.012296
  C      -9.888908     -5.634346     14.058445
  C      -9.313509     -6.213858     12.783730
  O      -9.134976     -7.420204     12.636376
  N      -9.003018     -5.274234     11.818252
  C      -8.447869     -5.470659     10.545455
  C      -8.136448     -6.743311     10.023862
  C      -7.592102     -6.849946      8.748322
  C      -7.356992     -5.711206      7.989832
  F      -6.823387     -5.887023      6.753088
  C      -7.650861     -4.424748      8.472118
  C      -7.436040     -3.139985      7.742599
  O      -7.705707     -2.076841      8.305045
  C      -6.891201     -3.166304      6.323971
  C      -6.726638     -1.812167      5.693198
  C      -7.769173     -1.218392      4.967448
  C      -7.522376      0.011348      4.362501
  N      -6.363306      0.673765      4.435359
  C      -5.356211      0.129724      5.163956
  C      -5.519017     -1.132257      5.796958
  C      -8.198990     -4.340923      9.763788
  H      -9.876359     -0.883518      7.252597
  H     -11.218470      0.204255      7.721026
  H     -10.589965      0.254777      6.066416
  H      -8.010251     -0.200133      8.067391
  H      -5.885008     -0.156392      8.857007
  H      -3.930922      1.146613      9.717645
  H      -6.596759      6.964651      8.049373
  H      -7.947764      5.807675      8.098817
  H      -8.334712      4.498108      6.103393
  H      -7.369017      2.996369      4.352418
  H      -4.311698      5.806108      7.038490
  H      -8.106468      3.487543      8.392600
  H       0.947424     -3.754003      6.428145
  H       0.082422     -2.268871      6.929341
  H      -0.777488     -3.816149      6.888675
  H       1.229323     -3.795175      4.265179
  H       2.274908     -3.027873      2.215232
  H       1.996810     -2.749715     -0.254658
  H      -2.305284     -1.559897     -1.425060
  H      -3.982381     -2.204937     -1.384242
  H      -5.647135     -1.248654      0.123308
  H      -6.200284      0.373112      1.957509
  H      -1.490835     -0.104107      0.521730
  H      -2.002807     -3.429533      2.627092
  H     -10.829044     -6.154353     14.284658
  H      -9.192170     -5.844624     14.882111
  H     -10.074506     -4.553373     14.016078
  H      -9.193307     -4.305951     12.060060
  H      -8.326249     -7.628935     10.624447
  H      -7.345894     -7.825627      8.328660
  H      -7.558409     -3.802797      5.720616
  H      -5.929137     -3.702872      6.346585
  H      -8.736681     -1.709059      4.858437
  H      -8.309423      0.494796      3.772570
  H      -4.690802     -1.603054      6.325091
  H      -8.428615     -3.341828     10.140131
  N      -4.150535      3.809929      2.228606
  H      -5.118225      3.684745      1.922017
  H      -3.541609      3.666751      1.418319
  H      -4.047507      4.778531      2.543784
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412904547065
  N      -3.300491      4.099004      5.011814
  Mo     -3.652853      2.366706      3.922638
  N      -4.186825      0.848620      5.242373
  C      -3.189756      0.343726      6.184562
  C      -2.184777      1.438927      6.439598
  N      -1.756187      2.030586      5.143305
  C      -1.095675      3.354771      5.364210
  C      -2.130581      4.373771      5.814389
  C      -0.822144      1.111612      4.422229
  C      -0.811563      1.484310      2.944850
  N      -2.197173      1.709932      2.594858
  H      -1.735140      5.392036      5.655479
  H      -2.351569      4.283922      6.893796
  H      -0.663132      3.665903      4.404487
  H      -0.277086      3.239336      6.092781
  H      -0.362048      0.667737      2.358804
  H      -0.209078      2.387894      2.757648
  H      -1.205971      0.089090      4.531533
  H       0.176829      1.165437      4.887407
  H      -3.662459      0.086746      7.147647
  H      -2.703488     -0.573888      5.807944
  H      -2.654366      2.235604      7.029434
  H      -1.303004      1.069807      6.990220
  C     -10.303500      0.117403      7.117728
  C      -9.364379      1.235715      7.517331
  O      -9.671709      2.420883      7.364465
  N      -8.179104      0.811781      8.069792
  C      -7.125413      1.591748      8.564412
  C      -5.944049      0.929444      8.946962
  C      -4.853959      1.648237      9.426534
  C      -4.937599      3.032348      9.528424
  F      -3.830446      3.710709      9.922819
  C      -6.097946      3.725473      9.165736
  C      -6.163568      5.222657      9.198088
  O      -5.654212      5.883173     10.087676
  C      -6.855487      5.898030      7.994839
  C      -6.387543      5.251906      6.718518
  C      -7.263783      4.506698      5.908686
  C      -6.739680      3.667155      4.934403
  N      -5.420426      3.575213      4.722662
  C      -4.567430      4.389511      5.413812
  C      -5.021090      5.241050      6.430721
  C      -7.189877      2.985448      8.687851
  C      -0.016962     -3.224110      6.380752
  C      -0.482032     -2.924675      4.973616
  O      -1.522078     -2.300288      4.746943
  N       0.338053     -3.396433      3.977550
  C       0.149626     -3.227120      2.587736
  C       1.277147     -3.041249      1.772980
  C       1.133861     -2.871320      0.398909
  C      -0.144043     -2.858502     -0.146451
  F      -0.266955     -2.686917     -1.488985
  C      -1.286714     -3.059289      0.633058
  C      -2.684930     -3.077692      0.083272
  O      -3.476254     -3.939577      0.425909
  C      -3.122657     -1.888970     -0.778894
  C      -3.515121     -0.805577      0.197456
  C      -4.860912     -0.651881      0.586272
  C      -5.178226      0.242413      1.599385
  N      -4.234994      0.957012      2.232090
  C      -2.931388      0.858042      1.829375
  C      -2.537439     -0.021250      0.809036
  C      -1.121947     -3.264061      2.009744
  C      -9.890381     -5.633018     14.058813
  C      -9.312231     -6.212543     12.785301
  O      -9.134870     -7.419026     12.637757
  N      -8.999562     -5.272952     11.820464
  C      -8.444927     -5.469734     10.547509
  C      -8.132586     -6.742446     10.026618
  C      -7.588709     -6.849400      8.750886
  C      -7.354681     -5.710886      7.991709
  F      -6.821350     -5.887025      6.754854
  C      -7.649402     -4.424400      8.473346
  C      -7.435498     -3.139835      7.743212
  O      -7.706124     -2.076596      8.305021
  C      -6.890357     -3.166357      6.324703
  C      -6.726074     -1.812543      5.693289
  C      -7.768391     -1.219399      4.966723
  C      -7.521749      0.010171      4.361358
  N      -6.362895      0.672923      4.434422
  C      -5.355948      0.129490      5.163690
  C      -5.518685     -1.132194      5.797279
  C      -8.197253     -4.340272      9.765066
  H      -9.877308     -0.883494      7.255048
  H     -11.220230      0.206068      7.717798
  H     -10.585937      0.253921      6.065373
  H      -8.009902     -0.200018      8.067478
  H      -5.884713     -0.156508      8.856554
  H      -3.929924      1.146641      9.716247
  H      -6.597579      6.964262      8.049185
  H      -7.947789      5.806344      8.099743
  H      -8.335054      4.496023      6.105112
  H      -7.369345      2.994987      4.353367
  H      -4.312530      5.807213      7.037211
  H      -8.106522      3.487398      8.394311
  H       0.937070     -3.764082      6.428345
  H       0.075799     -2.277424      6.930729
  H      -0.789173     -3.821788      6.884449
  H       1.222959     -3.804649      4.265559
  H       2.273829     -3.027897      2.218472
  H       1.999250     -2.744680     -0.251608
  H      -2.302625     -1.556040     -1.426779
  H      -3.979673     -2.201592     -1.387532
  H      -5.644982     -1.248006      0.121133
  H      -6.199147      0.371856      1.956457
  H      -1.489091     -0.102724      0.521875
  H      -2.004131     -3.433903      2.622735
  H     -10.838751     -6.142540     14.274643
  H      -9.203035     -5.856402     14.886793
  H     -10.062716     -4.549692     14.020859
  H      -9.189655     -4.304624     12.062148
  H      -8.321396     -7.627877     10.627799
  H      -7.341883     -7.825114      8.331665
  H      -7.557347     -3.803345      5.721593
  H      -5.928069     -3.702517      6.347478
  H      -8.735631     -1.710509      4.857382
  H      -8.308733      0.493132      3.770958
  H      -4.690709     -1.602483      6.326240
  H      -8.427686     -3.341171     10.140913
  N      -4.153284      3.808405      2.228009
  H      -5.121185      3.682673      1.922363
  H      -3.544842      3.664461      1.417487
  H      -4.050209      4.777354      2.542117
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412906091368
  N      -3.300905      4.100603      5.010440
  Mo     -3.653127      2.367648      3.922237
  N      -4.186647      0.849171      5.241823
  C      -3.189276      0.344704      6.183983
  C      -2.184902      1.440424      6.439406
  N      -1.756293      2.032176      5.143239
  C      -1.096126      3.356550      5.363846
  C      -2.131273      4.375395      5.813510
  C      -0.821770      1.113490      4.422314
  C      -0.811525      1.485821      2.944806
  N      -2.197185      1.710496      2.594888
  H      -1.735811      5.393696      5.654811
  H      -2.352749      4.285581      6.892813
  H      -0.663510      3.667400      4.404062
  H      -0.277573      3.241706      6.092558
  H      -0.361391      0.669528      2.358851
  H      -0.209769      2.389886      2.757443
  H      -1.204959      0.090734      4.531708
  H       0.177169      1.167919      4.887451
  H      -3.661838      0.087323      7.147020
  H      -2.702529     -0.572514      5.807062
  H      -2.655109      2.236781      7.029194
  H      -1.303132      1.071703      6.990301
  C     -10.303634      0.117241      7.118274
  C      -9.364592      1.235525      7.518109
  O      -9.671797      2.420710      7.365121
  N      -8.179377      0.811461      8.070577
  C      -7.125478      1.591361      8.565013
  C      -5.944023      0.928922      8.946830
  C      -4.853627      1.647574      9.425902
  C      -4.937201      3.031725      9.527825
  F      -3.829757      3.709967      9.921679
  C      -6.097696      3.724978      9.165829
  C      -6.163081      5.222262      9.198399
  O      -5.653044      5.882503     10.087796
  C      -6.855396      5.897607      7.995462
  C      -6.387825      5.251568      6.718949
  C      -7.264046      4.505593      5.909692
  C      -6.739949      3.666509      4.935154
  N      -5.420715      3.575474      4.722525
  C      -4.567850      4.390335      5.413096
  C      -5.021669      5.241764      6.430046
  C      -7.189948      2.985045      8.688608
  C      -0.019027     -3.228126      6.379793
  C      -0.481876     -2.925783      4.972500
  O      -1.519437     -2.297471      4.745388
  N       0.337217     -3.399897      3.976776
  C       0.149583     -3.229231      2.586955
  C       1.277363     -3.042379      1.772798
  C       1.134468     -2.871151      0.398807
  C      -0.143330     -2.857773     -0.146823
  F      -0.265911     -2.684915     -1.489200
  C      -1.286262     -3.059341      0.632252
  C      -2.684334     -3.077280      0.081723
  O      -3.475473     -3.939831      0.423195
  C      -3.121998     -1.888102     -0.779510
  C      -3.514548     -0.805017      0.197211
  C      -4.860371     -0.651661      0.585914
  C      -5.177928      0.242507      1.599151
  N      -4.234972      0.957279      2.231882
  C      -2.931200      0.858571      1.829369
  C      -2.537089     -0.020592      0.809023
  C      -1.121789     -3.265544      2.008630
  C      -9.895081     -5.632529     14.057693
  C      -9.313692     -6.211945     12.785577
  O      -9.136836     -7.418484     12.637984
  N      -8.998436     -5.272268     11.821636
  C      -8.443509     -5.469220     10.548871
  C      -8.130483     -6.741949     10.028426
  C      -7.586196     -6.849029      8.752863
  C      -7.352298     -5.710610      7.993492
  F      -6.818389     -5.886830      6.756877
  C      -7.647739     -4.424152      8.474683
  C      -7.434098     -3.139703      7.744349
  O      -7.705273     -2.076352      8.305802
  C      -6.888361     -3.166344      6.326095
  C      -6.724756     -1.812876      5.693978
  C      -7.767466     -1.220208      4.967576
  C      -7.521355      0.009115      4.361539
  N      -6.362657      0.672189      4.434124
  C      -5.355341      0.129444      5.163345
  C      -5.517502     -1.132173      5.797224
  C      -8.196079     -4.339876      9.766166
  H      -9.877036     -0.883620      7.254528
  H     -11.219905      0.205140      7.719200
  H     -10.587277      0.254542      6.066346
  H      -8.010279     -0.200350      8.068591
  H      -5.884955     -0.157015      8.856125
  H      -3.929250      1.146173      9.714844
  H      -6.597832      6.963935      8.049434
  H      -7.947604      5.805413      8.100943
  H      -8.335168      4.494101      6.106921
  H      -7.369535      2.994191      4.354220
  H      -4.313227      5.808719      7.035965
  H      -8.106790      3.487000      8.395717
  H       0.936685     -3.765182      6.427279
  H       0.069722     -2.283135      6.933238
  H      -0.790185     -3.830211      6.879879
  H       1.220154     -3.812283      4.264880
  H       2.273832     -3.029354      2.218760
  H       1.999963     -2.743865     -0.251440
  H      -2.301962     -1.554730     -1.427164
  H      -3.979049     -2.200401     -1.388264
  H      -5.644351     -1.247814      0.120662
  H      -6.198921      0.371567      1.956208
  H      -1.488639     -0.102108      0.522201
  H      -2.004112     -3.436265      2.621216
  H     -10.850480     -6.133022     14.263874
  H      -9.216649     -5.866918     14.889837
  H     -10.056274     -4.547367     14.023294
  H      -9.188383     -4.303902     12.063271
  H      -8.319130     -7.627312     10.629761
  H      -7.338931     -7.824752      8.333919
  H      -7.554974     -3.803976      5.723193
  H      -5.925764     -3.701921      6.349383
  H      -8.734591     -1.711651      4.858695
  H      -8.308621      0.491520      3.771082
  H      -4.689259     -1.602129      6.326092
  H      -8.427248     -3.340795     10.141601
  N      -4.155272      3.808514      2.227439
  H      -5.123923      3.684081      1.923684
  H      -3.548556      3.663271      1.415841
  H      -4.050088      4.777447      2.540909
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412907738903
  N      -3.301147      4.102119      5.008482
  Mo     -3.653124      2.368210      3.921628
  N      -4.185702      0.849647      5.241740
  C      -3.187888      0.346157      6.184000
  C      -2.184149      1.442615      6.438982
  N      -1.755993      2.034099      5.142610
  C      -1.096228      3.358779      5.362613
  C      -2.131704      4.377477      5.811729
  C      -0.821044      1.115574      4.421949
  C      -0.811407      1.487121      2.944215
  N      -2.197218      1.710663      2.594669
  H      -1.736424      5.395800      5.652650
  H      -2.353410      4.288168      6.891010
  H      -0.663596      3.669279      4.402723
  H      -0.277671      3.244632      6.091434
  H      -0.360816      0.670914      2.358501
  H      -0.210323      2.391557      2.756310
  H      -1.203612      0.092616      4.531757
  H       0.177910      1.170766      4.886918
  H      -3.660124      0.088861      7.147213
  H      -2.700573     -0.570810      5.807207
  H      -2.654753      2.238857      7.028622
  H      -1.302171      1.074508      6.989962
  C     -10.302674      0.115897      7.121286
  C      -9.363418      1.234489      7.519808
  O      -9.670942      2.419567      7.366402
  N      -8.177876      0.810838      8.071778
  C      -7.123988      1.591158      8.565574
  C      -5.942026      0.929226      8.946582
  C      -4.851531      1.648313      9.424765
  C      -4.935598      3.032453      9.526387
  F      -3.828044      3.711195      9.919096
  C      -6.096612      3.725308      9.165196
  C      -6.162423      5.222577      9.197527
  O      -5.652337      5.882915     10.086885
  C      -6.855319      5.897533      7.994822
  C      -6.388066      5.251422      6.718274
  C      -7.264135      4.504220      5.909883
  C      -6.739928      3.665259      4.935411
  N      -5.420707      3.575263      4.721983
  C      -4.568121      4.391094      5.411609
  C      -5.022174      5.242767      6.428293
  C      -7.188981      2.984858      8.689049
  C      -0.022281     -3.231394      6.378574
  C      -0.482685     -2.926351      4.971083
  O      -1.518398     -2.295086      4.743509
  N       0.335985     -3.401880      3.975771
  C       0.149155     -3.229968      2.585889
  C       1.277170     -3.041554      1.772443
  C       1.134613     -2.869009      0.398522
  C      -0.143026     -2.855780     -0.147489
  F      -0.265288     -2.681410     -1.489687
  C      -1.286141     -3.058893      0.630953
  C      -2.684054     -3.076971      0.079802
  O      -3.474874     -3.940224      0.420343
  C      -3.121885     -1.887352     -0.780390
  C      -3.514461     -0.804829      0.196957
  C      -4.860165     -0.652156      0.586242
  C      -5.177681      0.241907      1.599653
  N      -4.234863      0.957073      2.231982
  C      -2.931085      0.858716      1.829185
  C      -2.537088     -0.020151      0.808587
  C      -1.121942     -3.266467      2.007079
  C      -9.903385     -5.633771     14.055744
  C      -9.318271     -6.212716     12.785151
  O      -9.141481     -7.419264     12.637532
  N      -9.000687     -5.272850     11.822147
  C      -8.444167     -5.469732     10.550096
  C      -8.130077     -6.742388     10.030104
  C      -7.584046     -6.849363      8.755286
  C      -7.349464     -5.710930      7.996152
  F      -6.813688     -5.887052      6.760333
  C      -7.646034     -4.424547      8.476847
  C      -7.432139     -3.140061      7.746703
  O      -7.704300     -2.076764      8.307916
  C      -6.885209     -3.166578      6.328955
  C      -6.722474     -1.813337      5.696213
  C      -7.765879     -1.221255      4.970299
  C      -7.520411      0.007675      4.363256
  N      -6.361862      0.671113      4.434880
  C      -5.353944      0.129256      5.163901
  C      -5.515338     -1.132283      5.798228
  C      -8.196110     -4.340346      9.767620
  H      -9.875510     -0.884726      7.257550
  H     -11.218122      0.203606      7.723549
  H     -10.588212      0.252773      6.069840
  H      -8.008793     -0.200984      8.070454
  H      -5.882798     -0.156694      8.855773
  H      -3.926628      1.147479      9.712987
  H      -6.598130      6.963966      8.048363
  H      -7.947414      5.804826      8.101100
  H      -8.335107      4.491812      6.107875
  H      -7.369321      2.992214      4.355121
  H      -4.313886      5.810758      7.033438
  H      -8.106253      3.486370      8.396763
  H       0.934562     -3.766398      6.426575
  H       0.062794     -2.287838      6.934945
  H      -0.793075     -3.836839      6.875233
  H       1.217485     -3.817144      4.264113
  H       2.273399     -3.028385      2.218914
  H       2.000261     -2.740550     -0.251282
  H      -2.301932     -1.553405     -1.427879
  H      -3.978928     -2.199319     -1.389341
  H      -5.644105     -1.248610      0.121315
  H      -6.198575      0.370571      1.957171
  H      -1.488675     -0.101389      0.521499
  H      -2.004283     -3.438457      2.619316
  H     -10.865765     -6.125127     14.251682
  H      -9.234378     -5.880012     14.891976
  H     -10.053175     -4.546854     14.025787
  H      -9.190949     -4.304507     12.063628
  H      -8.319266     -7.627786     10.631215
  H      -7.335973     -7.825036      8.336701
  H      -7.550943     -3.804979      5.725858
  H      -5.922208     -3.701360      6.353274
  H      -8.732980     -1.712946      4.862305
  H      -8.308093      0.489355      3.772770
  H      -4.686493     -1.602020      6.326377
  H      -8.428254     -3.341334     10.142611
  N      -4.156579      3.808203      2.226286
  H      -5.126097      3.685445      1.924644
  H      -3.551976      3.661640      1.413341
  H      -4.048852      4.777038      2.539200
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412907905028
  N      -3.301374      4.104071      5.006509
  Mo     -3.653278      2.369270      3.920906
  N      -4.184640      0.850729      5.241761
  C      -3.186213      0.348129      6.183834
  C      -2.183004      1.445279      6.438067
  N      -1.755625      2.036527      5.141360
  C      -1.096204      3.361501      5.360774
  C      -2.131935      4.380065      5.809642
  C      -0.820446      1.118127      4.420770
  C      -0.811821      1.488710      2.942773
  N      -2.197918      1.711172      2.593981
  H      -1.736936      5.398420      5.650043
  H      -2.353596      4.291235      6.888952
  H      -0.663690      3.671776      4.400759
  H      -0.277555      3.247859      6.089572
  H      -0.361080      0.672385      2.357333
  H      -0.211297      2.393354      2.753980
  H      -1.202325      0.094983      4.531310
  H       0.178678      1.174221      4.885230
  H      -3.657962      0.090845      7.147285
  H      -2.698384     -0.568587      5.807126
  H      -2.653743      2.241474      7.027672
  H      -1.300678      1.077713      6.988861
  C     -10.300790      0.113891      7.124644
  C      -9.361307      1.233004      7.521240
  O      -9.668973      2.417895      7.366408
  N      -8.175626      0.810116      8.073348
  C      -7.121832      1.591168      8.566149
  C      -5.939186      0.930068      8.946491
  C      -4.848742      1.649904      9.423677
  C      -4.933569      3.033996      9.524817
  F      -3.826080      3.713610      9.916251
  C      -6.095271      3.726130      9.164420
  C      -6.161939      5.223307      9.196673
  O      -5.652129      5.883753     10.086168
  C      -6.855210      5.898029      7.994125
  C      -6.388240      5.251823      6.717585
  C      -7.264175      4.503491      5.910065
  C      -6.739901      3.664567      4.935641
  N      -5.420713      3.575570      4.721461
  C      -4.568362      4.392342      5.410152
  C      -5.022531      5.244184      6.426686
  C      -7.187593      2.984894      8.689336
  C      -0.023588     -3.233597      6.378288
  C      -0.482289     -2.926234      4.970801
  O      -1.516498     -2.292458      4.743089
  N       0.335652     -3.403049      3.975605
  C       0.148802     -3.230659      2.585693
  C       1.276635     -3.041821      1.772149
  C       1.133678     -2.869124      0.398245
  C      -0.144073     -2.856036     -0.147462
  F      -0.266609     -2.681491     -1.489619
  C      -1.287035     -3.059399      0.631131
  C      -2.685134     -3.077508      0.080369
  O      -3.475778     -3.940887      0.421044
  C      -3.123121     -1.887956     -0.779722
  C      -3.515520     -0.805255      0.197478
  C      -4.861065     -0.652928      0.587453
  C      -5.178332      0.241516      1.600610
  N      -4.235465      0.957268      2.232124
  C      -2.931797      0.859020      1.828845
  C      -2.538081     -0.020029      0.808297
  C      -1.122391     -3.267293      2.007151
  C      -9.913024     -5.636498     14.052226
  C      -9.324155     -6.214766     12.783116
  O      -9.146971     -7.421259     12.635425
  N      -9.004356     -5.274512     11.821229
  C      -8.445525     -5.470972     10.550138
  C      -8.130299     -6.743432     10.030342
  C      -7.581878     -6.849975      8.756534
  C      -7.346137     -5.711335      7.998082
  F      -6.807975     -5.887038      6.763258
  C      -7.643859     -4.425120      8.478544
  C      -7.429297     -3.140447      7.748948
  O      -7.701856     -2.077287      8.310300
  C      -6.881344     -3.166708      6.331613
  C      -6.719722     -1.813472      5.698559
  C      -7.764119     -1.221932      4.973590
  C      -7.519548      0.006792      4.365800
  N      -6.361209      0.670722      4.436253
  C      -5.352447      0.129642      5.164660
  C      -5.512758     -1.131981      5.799179
  C      -8.196239     -4.341328      9.768402
  H      -9.872673     -0.886363      7.260682
  H     -11.214940      0.201096      7.729012
  H     -10.589041      0.250254      6.073909
  H      -8.006410     -0.201686      8.072966
  H      -5.879545     -0.155849      8.855792
  H      -3.923413      1.149601      9.711454
  H      -6.598124      6.964494      8.047502
  H      -7.947230      5.805129      8.101061
  H      -8.335015      4.490277      6.108696
  H      -7.369115      2.990656      4.356178
  H      -4.314338      5.813062      7.031112
  H      -8.105359      3.485801      8.397543
  H       0.936545     -3.762655      6.426680
  H       0.053406     -2.291702      6.938509
  H      -0.791595     -3.846260      6.870522
  H       1.216180     -3.820392      4.263914
  H       2.272919     -3.028610      2.218463
  H       1.999233     -2.740482     -0.251648
  H      -2.303245     -1.554219     -1.427417
  H      -3.980235     -2.199905     -1.388602
  H      -5.645039     -1.249922      0.123283
  H      -6.199047      0.370137      1.958653
  H      -1.489795     -0.100983      0.520651
  H      -2.004479     -3.439416      2.619745
  H     -10.880906     -6.120622     14.239337
  H      -9.252064     -5.892343     14.891879
  H     -10.053818     -4.548293     14.026069
  H      -9.195066     -4.306246     12.062691
  H      -8.320470     -7.629025     10.630858
  H      -7.332861     -7.825506      8.338174
  H      -7.545969     -3.805944      5.728179
  H      -5.917833     -3.700517      6.356981
  H      -8.731211     -1.713883      4.866718
  H      -8.307849      0.487854      3.775632
  H      -4.683067     -1.601501      6.326213
  H      -8.429254     -3.342448     10.143181
  N      -4.157704      3.808584      2.224972
  H      -5.128128      3.687666      1.925497
  H      -3.555349      3.661160      1.410514
  H      -4.047434      4.777169      2.537802
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412911219349
  N      -3.301526      4.105598      5.004412
  Mo     -3.653406      2.369754      3.920192
  N      -4.183223      0.851524      5.242171
  C      -3.184072      0.350023      6.184041
  C      -2.181291      1.447856      6.436975
  N      -1.755013      2.038626      5.139674
  C      -1.095939      3.363941      5.358226
  C      -2.131846      4.382432      5.806974
  C      -0.819801      1.120258      4.419057
  C      -0.812275      1.489964      2.940839
  N      -2.198755      1.711439      2.592978
  H      -1.737237      5.400803      5.646548
  H      -2.353088      4.294187      6.886405
  H      -0.663777      3.673931      4.397962
  H      -0.277064      3.250791      6.086841
  H      -0.361575      0.673452      2.355624
  H      -0.212210      2.394710      2.751063
  H      -1.201145      0.097001      4.530426
  H       0.179558      1.177144      4.882908
  H      -3.655251      0.093059      7.147854
  H      -2.695869     -0.566642      5.807686
  H      -2.651949      2.244204      7.026446
  H      -1.298450      1.080949      6.987387
  C     -10.298358      0.111710      7.128509
  C      -9.358758      1.231450      7.523085
  O      -9.666742      2.416115      7.366989
  N      -8.172824      0.809478      8.075298
  C      -7.119205      1.591367      8.567062
  C      -5.935861      0.931225      8.947009
  C      -4.845594      1.651968      9.423232
  C      -4.931240      3.036012      9.523779
  F      -3.823946      3.716614      9.914079
  C      -6.093618      3.727263      9.163889
  C      -6.161321      5.224334      9.195785
  O      -5.652135      5.885215     10.085343
  C      -6.854916      5.898613      7.993154
  C      -6.388216      5.252129      6.716714
  C      -7.264091      4.502820      5.910082
  C      -6.739807      3.663670      4.935825
  N      -5.420674      3.575462      4.721022
  C      -4.568483      4.393182      5.408720
  C      -5.022610      5.245214      6.425127
  C      -7.185767      2.985117      8.689779
  C      -0.025072     -3.235008      6.377776
  C      -0.482331     -2.925524      4.970348
  O      -1.515972     -2.290758      4.742568
  N       0.335488     -3.402535      3.975187
  C       0.148500     -3.230012      2.585247
  C       1.276098     -3.040514      1.771595
  C       1.132752     -2.867835      0.397710
  C      -0.145068     -2.855411     -0.147781
  F      -0.267852     -2.680858     -1.489934
  C      -1.287833     -3.059368      0.630895
  C      -2.686069     -3.078016      0.080627
  O      -3.476420     -3.941538      0.421610
  C      -3.124475     -1.888603     -0.779521
  C      -3.516757     -0.805928      0.197714
  C      -4.862101     -0.654193      0.588683
  C      -5.179059      0.240392      1.601772
  N      -4.236063      0.956754      2.232451
  C      -2.932640      0.858920      1.828317
  C      -2.539219     -0.020123      0.807620
  C      -1.122776     -3.267331      2.006903
  C      -9.924286     -5.639397     14.048482
  C      -9.331680     -6.217053     12.780877
  O      -9.154035     -7.423494     12.633216
  N      -9.009665     -5.276453     11.820085
  C      -8.447960     -5.472485     10.550187
  C      -8.131490     -6.744764     10.030701
  C      -7.580210     -6.850883      8.758112
  C      -7.342991     -5.712034      8.000448
  F      -6.802017     -5.887360      6.766818
  C      -7.641889     -4.425957      8.480610
  C      -7.426190     -3.141080      7.751667
  O      -7.698833     -2.078063      8.313218
  C      -6.877192     -3.167133      6.334739
  C      -6.716623     -1.813824      5.701466
  C      -7.761934     -1.222985      4.977207
  C      -7.518305      0.005616      4.368792
  N      -6.360234      0.670137      4.438098
  C      -5.350687      0.129818      5.166003
  C      -5.509916     -1.131763      5.800939
  C      -8.197009     -4.342586      9.769348
  H      -9.869280     -0.888179      7.264268
  H     -11.211277      0.198402      7.734849
  H     -10.588966      0.247526      6.078388
  H      -8.003319     -0.202279      8.075587
  H      -5.875625     -0.154701      8.856696
  H      -3.919913      1.152225      9.710865
  H      -6.597806      6.965083      8.046352
  H      -7.946901      5.805779      8.100559
  H      -8.334823      4.489045      6.109208
  H      -7.368861      2.988832      4.357280
  H      -4.314428      5.814850      7.028837
  H      -8.103995      3.485348      8.398259
  H       0.939601     -3.755674      6.426845
  H       0.040951     -2.295019      6.942436
  H      -0.788861     -3.857227      6.864739
  H       1.215789     -3.820353      4.263500
  H       2.272448     -3.026808      2.217733
  H       1.998209     -2.738715     -0.252220
  H      -2.304767     -1.554907     -1.427445
  H      -3.981620     -2.200652     -1.388315
  H      -5.646086     -1.251790      0.125306
  H      -6.199548      0.368813      1.960508
  H      -1.491148     -0.100451      0.519036
  H      -2.004578     -3.439813      2.619817
  H     -10.896955     -6.117086     14.227525
  H      -9.270653     -5.903808     14.891148
  H     -10.057082     -4.550122     14.025901
  H      -9.200804     -4.308251     12.061473
  H      -8.322921     -7.630539     10.630552
  H      -7.330080     -7.826277      8.340091
  H      -7.540451     -3.807285      5.730811
  H      -5.913103     -3.699863      6.361227
  H      -8.728955     -1.715285      4.871305
  H      -8.307234      0.486071      3.778953
  H      -4.679468     -1.600822      6.327190
  H      -8.430827     -3.343811     10.143906
  N      -4.158948      3.808123      2.223583
  H      -5.130097      3.688340      1.925993
  H      -3.558451      3.660355      1.407826
  H      -4.047037      4.776531      2.536410
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412910345528
  N      -3.301713      4.106739      5.003074
  Mo     -3.653532      2.370081      3.919852
  N      -4.181933      0.852247      5.242860
  C      -3.182147      0.351646      6.184491
  C      -2.179646      1.449981      6.436209
  N      -1.754411      2.040311      5.138308
  C      -1.095655      3.365942      5.356040
  C      -2.131680      4.384330      5.804873
  C      -0.819265      1.121934      4.417595
  C      -0.812706      1.490933      2.939216
  N      -2.199538      1.711754      2.592187
  H      -1.737517      5.402746      5.643711
  H      -2.352303      4.296462      6.884458
  H      -0.664002      3.675711      4.395478
  H      -0.276471      3.253189      6.084360
  H      -0.362217      0.674179      2.354170
  H      -0.212940      2.395677      2.748544
  H      -1.200213      0.098619      4.529721
  H       0.180337      1.179443      4.880851
  H      -3.652840      0.094996      7.148627
  H      -2.693774     -0.565067      5.808469
  H      -2.650138      2.246517      7.025554
  H      -1.296278      1.083665      6.986169
  C     -10.295842      0.109742      7.130686
  C      -9.356545      1.230066      7.524300
  O      -9.664831      2.414514      7.367205
  N      -8.170485      0.808934      8.076937
  C      -7.117084      1.591567      8.567932
  C      -5.933263      0.932211      8.947858
  C      -4.843260      1.653726      9.423508
  C      -4.929590      3.037735      9.523624
  F      -3.822614      3.719150      9.913445
  C      -6.092441      3.728187      9.163835
  C      -6.161110      5.225174      9.195498
  O      -5.652673      5.886532     10.085112
  C      -6.854834      5.899050      7.992634
  C      -6.388273      5.252291      6.716308
  C      -7.264117      4.502421      5.910247
  C      -6.739823      3.663046      4.936113
  N      -5.420739      3.575332      4.720943
  C      -4.568639      4.393724      5.408007
  C      -5.022684      5.245766      6.424421
  C      -7.184305      2.985323      8.690179
  C      -0.026619     -3.235881      6.377216
  C      -0.482696     -2.924693      4.969816
  O      -1.515934     -2.289301      4.741912
  N       0.335051     -3.401926      3.974683
  C       0.147868     -3.229629      2.584739
  C       1.275259     -3.040169      1.770845
  C       1.131593     -2.867832      0.396956
  C      -0.146312     -2.855693     -0.148285
  F      -0.269332     -2.681487     -1.490484
  C      -1.288931     -3.059541      0.630611
  C      -2.687310     -3.078292      0.080884
  O      -3.477687     -3.941595      0.422289
  C      -3.125798     -1.888899     -0.779467
  C      -3.517897     -0.806195      0.197772
  C      -4.863097     -0.654875      0.589500
  C      -5.179814      0.239667      1.602641
  N      -4.236657      0.956355      2.232814
  C      -2.933467      0.858925      1.827922
  C      -2.540253     -0.020026      0.807020
  C      -1.123542     -3.267238      2.006666
  C      -9.933901     -5.641294     14.045146
  C      -9.337891     -6.218590     12.778984
  O      -9.159211     -7.424938     12.631769
  N      -9.014489     -5.277846     11.818820
  C      -8.449942     -5.473590     10.550120
  C      -8.131952     -6.745730     10.031228
  C      -7.577978     -6.851573      8.759792
  C      -7.339677     -5.712607      8.002650
  F      -6.796053     -5.887692      6.770151
  C      -7.639968     -4.426647      8.482272
  C      -7.423270     -3.141673      7.753738
  O      -7.695826     -2.078702      8.315322
  C      -6.873365     -3.167707      6.337144
  C      -6.713699     -1.814333      5.703682
  C      -7.759638     -1.224271      4.979674
  C      -7.516915      0.004413      4.371041
  N      -6.359224      0.669665      4.439739
  C      -5.349115      0.129986      5.167365
  C      -5.507384     -1.131537      5.802658
  C      -8.197685     -4.343557      9.769906
  H      -9.866457     -0.889928      7.267095
  H     -11.208656      0.196575      7.737154
  H     -10.586552      0.244715      6.080488
  H      -8.000532     -0.202740      8.077571
  H      -5.872430     -0.153718      8.857997
  H      -3.917397      1.154363      9.711228
  H      -6.597599      6.965499      8.045745
  H      -7.946828      5.806445      8.100152
  H      -8.334795      4.488336      6.109625
  H      -7.368741      2.987565      4.358182
  H      -4.314493      5.815829      7.027699
  H      -8.102835      3.485028      8.398674
  H       0.942902     -3.747361      6.427160
  H       0.027651     -2.297891      6.946284
  H      -0.785617     -3.868242      6.858770
  H       1.215416     -3.819598      4.263020
  H       2.271721     -3.026217      2.216720
  H       1.996955     -2.738746     -0.253110
  H      -2.306108     -1.555413     -1.427508
  H      -3.982983     -2.200911     -1.388224
  H      -5.647084     -1.252855      0.126612
  H      -6.200136      0.367882      1.961897
  H      -1.492361     -0.099824      0.517667
  H      -2.005159     -3.439595      2.619874
  H     -10.909320     -6.115426     14.218787
  H      -9.285080     -5.910426     14.890008
  H     -10.062255     -4.551458     14.024520
  H      -9.206408     -4.309711     12.059861
  H      -8.324323     -7.631590     10.630649
  H      -7.326521     -7.826854      8.342302
  H      -7.535220     -3.808822      5.732755
  H      -5.908664     -3.699314      6.364675
  H      -8.726438     -1.717095      4.874219
  H      -8.306361      0.484374      3.781475
  H      -4.676446     -1.599903      6.328740
  H      -8.432450     -3.344854     10.144082
  N      -4.159872      3.807719      2.222793
  H      -5.131417      3.688284      1.926334
  H      -3.560401      3.660250      1.406242
  H      -4.047475      4.776000      2.535878
123
Coordinates from ORCA-job /scratch/magstr/orcajob__5655470-JUwH/orca E -7415.412912412354
  N      -3.301856      4.106795      5.002183
  Mo     -3.653701      2.369651      3.919543
  N      -4.181141      0.852400      5.243499
  C      -3.180884      0.352314      6.184875
  C      -2.178362      1.450824      6.435566
  N      -1.753988      2.040735      5.137133
  C      -1.095398      3.366585      5.354087
  C      -2.131402      4.384920      5.803140
  C      -0.819052      1.122270      4.416262
  C      -0.813070      1.490965      2.937832
  N      -2.200120      1.711632      2.591332
  H      -1.737579      5.403365      5.641368
  H      -2.351298      4.297311      6.882901
  H      -0.664333      3.676125      4.393188
  H      -0.275843      3.254145      6.082031
  H      -0.362876      0.674030      2.352811
  H      -0.213383      2.395638      2.746630
  H      -1.199941      0.098983      4.528811
  H       0.180728      1.179956      4.879128
  H      -3.651171      0.096044      7.149316
  H      -2.692665     -0.564586      5.809082
  H      -2.648545      2.247590      7.024838
  H      -1.294554      1.084876      6.985049
  C     -10.294034      0.108588      7.132500
  C      -9.355078      1.229283      7.525810
  O      -9.663740      2.413594      7.368590
  N      -8.168783      0.808641      8.078432
  C      -7.115475      1.591706      8.568927
  C      -5.931411      0.932768      8.948861
  C      -4.841522      1.654720      9.424119
  C      -4.928170      3.038732      9.523958
  F      -3.821366      3.720549      9.913537
  C      -6.091264      3.728712      9.164114
  C      -6.160472      5.225686      9.195502
  O      -5.652372      5.887506     10.084927
  C      -6.854397      5.899167      7.992435
  C      -6.388051      5.252155      6.716155
  C      -7.264052      4.502233      5.910384
  C      -6.739923      3.662603      4.936318
  N      -5.420896      3.574883      4.720927
  C      -4.568682      4.393527      5.407638
  C      -5.022467      5.245567      6.424131
  C      -7.182993      2.985464      8.690775
  C      -0.026229     -3.233865      6.376759
  C      -0.482575     -2.922896      4.969395
  O      -1.516854     -2.289239      4.741515
  N       0.335717     -3.399216      3.974202
  C       0.148087     -3.227831      2.584259
  C       1.275213     -3.038338      1.770006
  C       1.131224     -2.866771      0.396073
  C      -0.146778     -2.855447     -0.148938
  F      -0.270114     -2.681999     -1.491218
  C      -1.289161     -3.059362      0.630281
  C      -2.687656     -3.078694      0.080991
  O      -3.477832     -3.941944      0.422924
  C      -3.126591     -1.889540     -0.779659
  C      -3.518649     -0.806884      0.197633
  C      -4.863735     -0.656052      0.590002
  C      -5.180336      0.238315      1.603295
  N      -4.237094      0.955309      2.233097
  C      -2.934112      0.858422      1.827499
  C      -2.540996     -0.020346      0.806384
  C      -1.123443     -3.266287      2.006439
  C      -9.940739     -5.642445     14.043150
  C      -9.342894     -6.219534     12.777739
  O      -9.164310     -7.425897     12.630537
  N      -9.018149     -5.278690     11.818146
  C      -8.452056     -5.474308     10.550100
  C      -8.133759     -6.746429     10.031354
  C      -7.578290     -6.852145      8.760550
  C      -7.338883     -5.713075      8.003911
  F      -6.793859     -5.888052      6.772004
  C      -7.639403     -4.427139      8.483444
  C      -7.421508     -3.142089      7.755363
  O      -7.693242     -2.079088      8.317207
  C      -6.871388     -3.168140      6.338839
  C      -6.712107     -1.814748      5.705275
  C      -7.758262     -1.225180      4.981173
  C      -7.516052      0.003585      4.372492
  N      -6.358573      0.669249      4.440937
  C      -5.348239      0.129884      5.168507
  C      -5.506044     -1.131483      5.804186
  C      -8.198546     -4.344182      9.770445
  H      -9.864375     -0.890998      7.268645
  H     -11.206768      0.195168      7.739107
  H     -10.584757      0.243541      6.082296
  H      -7.998422     -0.202963      8.078968
  H      -5.870200     -0.153171      8.859401
  H      -3.915537      1.155573      9.711819
  H      -6.597056      6.965603      8.045381
  H      -7.946404      5.806784      8.100000
  H      -8.334702      4.488197      6.109899
  H      -7.368903      2.986949      4.358650
  H      -4.314148      5.815680      7.027200
  H      -8.101664      3.484901      8.399257
  H       0.947590     -3.737053      6.427223
  H       0.018317     -2.297085      6.948548
  H      -0.780448     -3.874530      6.854981
  H       1.217025     -3.814897      4.262540
  H       2.271798     -3.023687      2.215603
  H       1.996410     -2.737628     -0.254215
  H      -2.307078     -1.556007     -1.427887
  H      -3.983828     -2.201820     -1.388196
  H      -5.647670     -1.254334      0.127414
  H      -6.200548      0.366168      1.962984
  H      -1.493234     -0.099661      0.516445
  H      -2.004881     -3.438680      2.619878
  H     -10.918748     -6.112821     14.212542
  H      -9.295812     -5.916288     14.889450
  H     -10.064450     -4.552040     14.024627
  H      -9.209917     -4.310536     12.059212
  H      -8.327036     -7.632347     10.630402
  H      -7.326484     -7.827394      8.343200
  H      -7.532555     -3.809738      5.734255
  H      -5.906352     -3.699169      6.366730
  H      -8.724869     -1.718388      4.875761
  H      -8.305760      0.483299      3.783072
  H      -4.674979     -1.599265      6.330563
  H      -8.433393     -3.345479     10.144588
  N      -4.160784      3.806749      2.222339
  H      -5.132340      3.686674      1.926157
  H      -3.561396      3.659875      1.405630
  H      -4.049100      4.775080      2.535544
