81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.218750316662
  N      -2.590050     -3.532472      2.925400
  C      -1.855529     -4.295307      1.934789
  C      -2.071420     -5.791506      2.187148
  N      -3.473787     -6.040759      2.548703
  C      -4.321478     -6.077487      1.348518
  C      -5.753376     -5.680229      1.714857
  N      -5.717495     -4.563789      2.640725
  Mo     -4.109677     -4.443124      3.819017
  N      -3.888338     -5.844172      5.309665
  C      -3.189441     -7.009415      4.798166
  C      -3.614949     -7.262154      3.348487
  H      -3.424053     -7.913523      5.379509
  H      -2.092022     -6.869967      4.839918
  H      -4.674486     -7.528071      3.362755
  H      -3.039870     -8.092138      2.921275
  H      -6.302760     -5.415975      0.797743
  H      -6.275280     -6.545974      2.159984
  H      -3.932833     -5.332334      0.649883
  H      -4.298220     -7.062886      0.870353
  H      -0.776500     -4.082963      1.974127
  H      -2.197725     -4.028797      0.916198
  H      -1.447251     -6.083292      3.034323
  H      -1.770684     -6.379904      1.313078
  C      -5.745560     -0.446101      1.356474
  C      -4.308193     -0.945223      1.399301
  N      -4.014100     -1.669264      2.633591
  C      -2.614023     -2.120607      2.709922
  C      -1.886870     -1.315485      3.829500
  C      -0.383871     -1.236463      3.613171
  F       0.151944     -2.510538      3.645250
  C      -7.470065     -0.714825      4.694071
  C      -7.920516     -2.049541      4.111399
  N      -6.807228     -2.722221      3.471190
  C      -7.006838     -4.067889      2.998402
  C      -7.647846     -5.006472      4.085859
  C      -6.683296     -4.955544      5.235601
  F      -6.550996     -6.170018      5.897663
  C      -0.513044     -3.465071      7.504237
  C      -0.941322     -4.301945      6.294428
  N      -2.373703     -4.184844      6.015097
  C      -3.324761     -5.235295      6.480614
  C      -2.790739     -6.206091      7.551047
  C      -3.952391     -6.964878      8.182489
  F      -3.468597     -7.981543      8.961727
  H      -5.966398     -0.049448      0.371020
  H      -5.887003      0.342024      2.090349
  H      -6.427595     -1.260501      1.587425
  H      -3.628043     -0.088192      1.331048
  H      -4.121995     -1.585794      0.518332
  H      -4.553857     -2.541595      2.630620
  H      -2.099051     -1.873862      1.762057
  H      -2.084272     -1.798753      4.790525
  H      -2.291391     -0.302486      3.850310
  H      -0.130102     -0.821586      2.633920
  H       0.113751     -0.674776      4.408047
  H      -7.083759     -0.071036      3.911724
  H      -6.680803     -0.879043      5.427212
  H      -8.307055     -0.221961      5.177687
  H      -8.709143     -1.880836      3.368756
  H      -8.361972     -2.641813      4.931649
  H      -6.032860     -2.778803      4.107337
  H      -7.689152     -4.050376      2.126049
  H      -8.660626     -4.688628      4.331937
  H      -7.702232     -6.023624      3.696580
  H      -5.692864     -4.755162      4.736235
  H      -6.933908     -4.216632      6.009703
  H      -0.792946     -2.424173      7.353993
  H       0.563301     -3.528876      7.625460
  H      -0.992700     -3.817293      8.413164
  H      -0.407831     -3.932407      5.414308
  H      -0.630193     -5.342497      6.449517
  H      -2.547559     -4.265395      5.002711
  H      -4.151425     -4.690838      6.989849
  H      -2.093945     -6.931350      7.130080
  H      -2.270129     -5.639978      8.323844
  H      -4.551204     -6.318491      8.832551
  H      -4.598989     -7.414879      7.422168
  N      -3.604690     -3.130432      5.418620
  H      -3.852574     -3.508420      6.331878
  H      -4.073845     -2.228368      5.351275
  H      -2.607330     -2.925822      5.460660
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.311647498781
  N      -2.602833     -3.514045      2.928322
  C      -1.869038     -4.283999      1.936207
  C      -2.071928     -5.779956      2.193444
  N      -3.472297     -6.043092      2.561090
  C      -4.325299     -6.088304      1.360847
  C      -5.759225     -5.706293      1.728685
  N      -5.735021     -4.585840      2.653593
  Mo     -4.122177     -4.445421      3.833974
  N      -3.877054     -5.858824      5.327808
  C      -3.167787     -7.016989      4.808635
  C      -3.597679     -7.268528      3.361998
  H      -3.393684     -7.928474      5.385467
  H      -2.070263     -6.869637      4.849094
  H      -4.656183     -7.544660      3.378644
  H      -3.014913     -8.094217      2.930226
  H      -6.312301     -5.448999      0.810015
  H      -6.272444     -6.578280      2.175272
  H      -3.944973     -5.338944      0.659929
  H      -4.292125     -7.075725      0.882567
  H      -0.789129     -4.068685      1.971321
  H      -2.215644     -4.022076      0.916766
  H      -1.441541     -6.066286      3.040029
  H      -1.769233     -6.368470      1.317413
  C      -5.724143     -0.362330      1.341198
  C      -4.294344     -0.889935      1.360199
  N      -3.997343     -1.600855      2.602828
  C      -2.604543     -2.088427      2.683379
  C      -1.856368     -1.257114      3.771762
  C      -0.353993     -1.205981      3.543998
  F       0.175845     -2.489867      3.616866
  C      -7.485869     -0.702596      4.635542
  C      -7.954472     -2.049550      4.094553
  N      -6.844934     -2.739680      3.465433
  C      -7.035330     -4.099583      3.011033
  C      -7.671024     -5.035769      4.106741
  C      -6.713280     -4.975924      5.264682
  F      -6.583299     -6.190043      5.935907
  C      -0.490625     -3.523624      7.562036
  C      -0.916602     -4.344290      6.340022
  N      -2.354084     -4.213866      6.057496
  C      -3.308546     -5.271631      6.510487
  C      -2.771566     -6.255033      7.565968
  C      -3.930502     -7.023805      8.189198
  F      -3.441497     -8.057527      8.959985
  H      -5.959968      0.028016      0.352621
  H      -5.839288      0.439343      2.071640
  H      -6.418095     -1.162305      1.597132
  H      -3.595384     -0.048346      1.267322
  H      -4.137599     -1.546180      0.482938
  H      -4.561396     -2.457473      2.621087
  H      -2.085844     -1.874597      1.727852
  H      -2.050311     -1.698938      4.749208
  H      -2.246938     -0.235974      3.759764
  H      -0.103207     -0.826521      2.547211
  H       0.155413     -0.620059      4.316617
  H      -7.097049     -0.083816      3.826969
  H      -6.690189     -0.852832      5.368725
  H      -8.315351     -0.184652      5.113302
  H      -8.747756     -1.895028      3.351232
  H      -8.397025     -2.619009      4.932377
  H      -6.063174     -2.778691      4.105943
  H      -7.716888     -4.094303      2.137357
  H      -8.688571     -4.720729      4.346665
  H      -7.717129     -6.058145      3.723880
  H      -5.716364     -4.771253      4.765497
  H      -6.968300     -4.234188      6.035118
  H      -0.766641     -2.476835      7.424076
  H       0.588287     -3.591919      7.688801
  H      -0.976256     -3.885879      8.467576
  H      -0.378567     -3.966553      5.464305
  H      -0.607443     -5.390181      6.483977
  H      -2.530557     -4.282217      5.030742
  H      -4.136951     -4.735999      7.030410
  H      -2.073202     -6.974656      7.132848
  H      -2.248870     -5.697887      8.347121
  H      -4.529699     -6.384318      8.848876
  H      -4.578522     -7.463433      7.421777
  N      -3.677411     -3.087515      5.433873
  H      -3.932348     -3.459568      6.344457
  H      -4.177715     -2.188834      5.353964
  H      -2.696038     -2.853554      5.480335
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.375862448734
  N      -2.611282     -3.499736      2.928053
  C      -1.877690     -4.276155      1.932267
  C      -2.069953     -5.770961      2.193880
  N      -3.470983     -6.046970      2.568748
  C      -4.332224     -6.097960      1.368621
  C      -5.766967     -5.728033      1.739078
  N      -5.751270     -4.602340      2.662906
  Mo     -4.131008     -4.446780      3.845637
  N      -3.860779     -5.870433      5.341369
  C      -3.143282     -7.024643      4.814065
  C      -3.581586     -7.277591      3.372170
  H      -3.360049     -7.942780      5.388464
  H      -2.044925     -6.871930      4.849812
  H      -4.639799     -7.562417      3.392347
  H      -2.993202     -8.100699      2.934785
  H      -6.323144     -5.476591      0.818380
  H      -6.274151     -6.605133      2.187142
  H      -3.958530     -5.344992      0.665253
  H      -4.290769     -7.087687      0.889718
  H      -0.796205     -4.059455      1.963209
  H      -2.227850     -4.017698      0.911839
  H      -1.434191     -6.053961      3.040310
  H      -1.766107     -6.360423      1.315367
  C      -5.702911     -0.299813      1.336846
  C      -4.277810     -0.844754      1.331378
  N      -3.978081     -1.549377      2.578234
  C      -2.591752     -2.065498      2.661332
  C      -1.823548     -1.222086      3.726240
  C      -0.321988     -1.192719      3.495509
  F       0.208748     -2.485611      3.599104
  C      -7.526560     -0.686747      4.578869
  C      -7.999294     -2.046989      4.071032
  N      -6.885050     -2.746553      3.456264
  C      -7.063562     -4.121909      3.018593
  C      -7.698657     -5.051425      4.122243
  C      -6.755032     -4.986933      5.294816
  F      -6.638680     -6.201273      5.978713
  C      -0.462072     -3.571987      7.610366
  C      -0.887716     -4.377251      6.378397
  N      -2.327096     -4.235382      6.095895
  C      -3.285269     -5.299626      6.536403
  C      -2.744892     -6.293366      7.577518
  C      -3.900464     -7.071337      8.192248
  F      -3.405861     -8.123154      8.957913
  H      -5.956247      0.091259      0.347976
  H      -5.801453      0.507570      2.069845
  H      -6.402735     -1.094200      1.609454
  H      -3.564877     -0.014199      1.222060
  H      -4.144084     -1.507864      0.453037
  H      -4.562825     -2.393269      2.610658
  H      -2.071038     -1.877659      1.699776
  H      -2.015620     -1.633480      4.718094
  H      -2.201707     -0.193894      3.690388
  H      -0.071985     -0.837172      2.486843
  H       0.193990     -0.588727      4.253244
  H      -7.134038     -0.085800      3.751794
  H      -6.727883     -0.819367      5.317261
  H      -8.355468     -0.151173      5.047541
  H      -8.793999     -1.910064      3.322638
  H      -8.444695     -2.599938      4.921415
  H      -6.098540     -2.765634      4.104292
  H      -7.741454     -4.128437      2.141855
  H      -8.721359     -4.734048      4.350781
  H      -7.738370     -6.079970      3.747165
  H      -5.747062     -4.782512      4.801541
  H      -7.013935     -4.240171      6.059450
  H      -0.735625     -2.519333      7.484555
  H       0.620745     -3.642829      7.742063
  H      -0.951389     -3.943750      8.514757
  H      -0.347710     -3.991242      5.504702
  H      -0.579480     -5.427658      6.510675
  H      -2.502193     -4.293459      5.061599
  H      -4.115387     -4.773436      7.065724
  H      -2.044087     -7.007491      7.133244
  H      -2.220084     -5.744071      8.366630
  H      -4.500975     -6.438096      8.860170
  H      -4.549463     -7.501458      7.417783
  N      -3.744397     -3.041528      5.450337
  H      -4.003937     -3.409788      6.361764
  H      -4.271939     -2.153536      5.360235
  H      -2.776833     -2.782615      5.501575
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.420064040435
  N      -2.620207     -3.486503      2.929001
  C      -1.887374     -4.267465      1.928833
  C      -2.068473     -5.760563      2.193687
  N      -3.469705     -6.049167      2.575580
  C      -4.339217     -6.104523      1.376535
  C      -5.774128     -5.745967      1.750715
  N      -5.764984     -4.615963      2.673280
  Mo     -4.138061     -4.446727      3.857683
  N      -3.842593     -5.878116      5.352521
  C      -3.118436     -7.029016      4.817199
  C      -3.566240     -7.284621      3.380714
  H      -3.325820     -7.952386      5.390155
  H      -2.019619     -6.872202      4.846855
  H      -4.623820     -7.577152      3.404254
  H      -2.973903     -8.104790      2.937184
  H      -6.333159     -5.499630      0.828595
  H      -6.276088     -6.627323      2.199718
  H      -3.971222     -5.348356      0.671546
  H      -4.289838     -7.095546      0.896626
  H      -0.804955     -4.048451      1.955274
  H      -2.241249     -4.012055      0.908104
  H      -1.428089     -6.041379      3.039344
  H      -1.764114     -6.350557      1.313044
  C      -5.682253     -0.246949      1.337194
  C      -4.261920     -0.806082      1.311622
  N      -3.960925     -1.507376      2.561192
  C      -2.581342     -2.047962      2.643725
  C      -1.788394     -1.199388      3.683642
  C      -0.289531     -1.190166      3.444850
  F       0.242080     -2.489989      3.572407
  C      -7.570911     -0.674632      4.523747
  C      -8.041631     -2.047046      4.044732
  N      -6.919818     -2.752946      3.446792
  C      -7.087206     -4.141184      3.025884
  C      -7.724348     -5.061664      4.135322
  C      -6.798743     -4.993953      5.324336
  F      -6.699769     -6.207944      6.020843
  C      -0.433339     -3.613055      7.656651
  C      -0.858814     -4.402775      6.415447
  N      -2.298462     -4.252130      6.133471
  C      -3.260504     -5.322334      6.559336
  C      -2.718677     -6.327876      7.585344
  C      -3.872380     -7.114214      8.188391
  F      -3.375108     -8.183634      8.947064
  H      -5.950528      0.147392      0.349853
  H      -5.769510      0.562248      2.074247
  H      -6.386400     -1.037797      1.620571
  H      -3.536747      0.014282      1.190692
  H      -4.147345     -1.472419      0.431228
  H      -4.564514     -2.338664      2.605502
  H      -2.062725     -1.883242      1.675672
  H      -1.974036     -1.583603      4.688882
  H      -2.153140     -0.164858      3.629487
  H      -0.043973     -0.855078      2.426083
  H       0.235715     -0.571780      4.186743
  H      -7.172769     -0.089613      3.683451
  H      -6.772786     -0.788572      5.269791
  H      -8.401489     -0.124939      4.980194
  H      -8.834496     -1.928497      3.288945
  H      -8.491948     -2.585373      4.904168
  H      -6.132152     -2.753030      4.101509
  H      -7.759569     -4.158891      2.145282
  H      -8.751508     -4.740866      4.350176
  H      -7.758546     -6.095583      3.768083
  H      -5.780659     -4.791464      4.843383
  H      -7.062151     -4.241521      6.081897
  H      -0.705370     -2.555860      7.543654
  H       0.652401     -3.684950      7.793163
  H      -0.924651     -3.994356      8.559548
  H      -0.318062     -4.007830      5.544093
  H      -0.550711     -5.456496      6.535042
  H      -2.468462     -4.300367      5.096696
  H      -4.091996     -4.805635      7.096076
  H      -2.015685     -7.035992      7.130383
  H      -2.192400     -5.788389      8.382963
  H      -4.474756     -6.489000      8.864238
  H      -4.521480     -7.533748      7.406663
  N      -3.812430     -2.995567      5.468735
  H      -4.075613     -3.361999      6.382142
  H      -4.365459     -2.123232      5.369860
  H      -2.852389     -2.711149      5.526720
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.450722685548
  N      -2.629672     -3.477101      2.929156
  C      -1.898159     -4.260760      1.924460
  C      -2.068631     -5.751965      2.192162
  N      -3.469418     -6.051743      2.581119
  C      -4.347397     -6.110782      1.384799
  C      -5.781350     -5.761282      1.764440
  N      -5.775303     -4.627170      2.684421
  Mo     -4.142245     -4.445896      3.867856
  N      -3.821313     -5.880563      5.360275
  C      -3.093835     -7.029589      4.818164
  C      -3.553103     -7.290224      3.388186
  H      -3.291833     -7.955656      5.392250
  H      -1.994843     -6.870530      4.839368
  H      -4.609853     -7.588782      3.416007
  H      -2.959254     -8.107868      2.938581
  H      -6.343573     -5.519729      0.841784
  H      -6.279178     -6.645228      2.215048
  H      -3.984129     -5.352801      0.678054
  H      -4.291583     -7.102529      0.904315
  H      -0.815551     -4.038462      1.945928
  H      -2.255997     -4.008311      0.904027
  H      -1.424401     -6.031307      3.036561
  H      -1.764661     -6.342920      1.310284
  C      -5.660830     -0.201905      1.338400
  C      -4.244985     -0.771864      1.302602
  N      -3.948859     -1.477250      2.551867
  C      -2.576228     -2.037814      2.631982
  C      -1.759889     -1.195128      3.654148
  C      -0.263996     -1.202812      3.409096
  F       0.266497     -2.508206      3.549976
  C      -7.619979     -0.665755      4.471863
  C      -8.080594     -2.049622      4.015679
  N      -6.948269     -2.758026      3.437027
  C      -7.104895     -4.156473      3.032535
  C      -7.747045     -5.065640      4.145402
  C      -6.842163     -4.995387      5.351337
  F      -6.764140     -6.207940      6.060222
  C      -0.399546     -3.643643      7.693778
  C      -0.826198     -4.419511      6.445447
  N      -2.265331     -4.263211      6.165301
  C      -3.232121     -5.337664      6.576740
  C      -2.691195     -6.356023      7.588158
  C      -3.845076     -7.148234      8.178738
  F      -3.348659     -8.233303      8.929200
  H      -5.935833      0.201093      0.354094
  H      -5.745100      0.602862      2.083259
  H      -6.369599     -0.991946      1.620275
  H      -3.509158      0.040171      1.180991
  H      -4.141164     -1.435303      0.417613
  H      -4.568977     -2.296663      2.600719
  H      -2.061870     -1.889430      1.658282
  H      -1.940833     -1.561778      4.669566
  H      -2.110539     -0.154571      3.591180
  H      -0.021119     -0.879354      2.384685
  H       0.269359     -0.577348      4.140384
  H      -7.214534     -0.093233      3.624204
  H      -6.826605     -0.759843      5.228337
  H      -8.455611     -0.107404      4.913033
  H      -8.868015     -1.950337      3.250021
  H      -8.537694     -2.576307      4.880176
  H      -6.162780     -2.740497      4.098159
  H      -7.770420     -4.184921      2.147299
  H      -8.777762     -4.740764      4.344832
  H      -7.777163     -6.104044      3.786153
  H      -5.814713     -4.796805      4.889376
  H      -7.110849     -4.236124      6.100153
  H      -0.671244     -2.583503      7.592791
  H       0.688137     -3.715191      7.833525
  H      -0.890376     -4.033445      8.595625
  H      -0.286841     -4.015905      5.575646
  H      -0.517385     -5.475284      6.552437
  H      -2.427767     -4.303120      5.130207
  H      -4.063681     -4.828635      7.118988
  H      -1.987358     -7.058818      7.123465
  H      -2.163062     -5.827713      8.393658
  H      -4.448839     -6.531101      8.861785
  H      -4.494517     -7.556721      7.390646
  N      -3.878301     -2.949517      5.482975
  H      -4.143170     -3.314159      6.399083
  H      -4.455034     -2.095857      5.375741
  H      -2.922427     -2.640074      5.548151
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.472452216328
  N      -2.638032     -3.471344      2.929043
  C      -1.909080     -4.256183      1.919570
  C      -2.069743     -5.745380      2.189380
  N      -3.469277     -6.054076      2.584985
  C      -4.355217     -6.115343      1.392505
  C      -5.787202     -5.772445      1.779373
  N      -5.780945     -4.635078      2.696614
  Mo     -4.142611     -4.444762      3.876724
  N      -3.797684     -5.878907      5.364982
  C      -3.070458     -7.027386      4.817113
  C      -3.542321     -7.293890      3.393883
  H      -3.259929     -7.953931      5.394359
  H      -1.971404     -6.868255      4.828438
  H      -4.598309     -7.596394      3.426649
  H      -2.949405     -8.109601      2.938114
  H      -6.352994     -5.534586      0.857148
  H      -6.282052     -6.657754      2.231607
  H      -3.995471     -5.356472      0.684264
  H      -4.294879     -7.107110      0.911108
  H      -0.826932     -4.029761      1.935243
  H      -2.271606     -4.006375      0.900103
  H      -1.422157     -6.024250      3.031850
  H      -1.767256     -6.337499      1.306794
  C      -5.641196     -0.167065      1.340376
  C      -4.228874     -0.743921      1.302175
  N      -3.940018     -1.457166      2.549221
  C      -2.573762     -2.033043      2.623952
  C      -1.733261     -1.199323      3.629430
  C      -0.241111     -1.221090      3.373375
  F       0.287790     -2.529867      3.521918
  C      -7.670772     -0.660278      4.428348
  C      -8.114342     -2.054082      3.987006
  N      -6.969359     -2.761013      3.429200
  C      -7.115698     -4.166705      3.038793
  C      -7.766306     -5.064313      4.151836
  C      -6.884492     -4.992720      5.375245
  F      -6.831200     -6.203317      6.095274
  C      -0.365454     -3.668054      7.730449
  C      -0.792367     -4.430275      6.475048
  N      -2.230303     -4.270155      6.194468
  C      -3.202940     -5.347111      6.589716
  C      -2.665554     -6.378987      7.587813
  C      -3.821069     -7.176406      8.164504
  F      -3.327786     -8.274303      8.906227
  H      -5.916952      0.246757      0.359664
  H      -5.728823      0.629482      2.094766
  H      -6.354141     -0.958407      1.612538
  H      -3.484900      0.062188      1.186396
  H      -4.128890     -1.401377      0.411744
  H      -4.574218     -2.265816      2.599067
  H      -2.067241     -1.897238      1.643818
  H      -1.906938     -1.551455      4.653177
  H      -2.070087     -0.153229      3.562714
  H      -0.003667     -0.906044      2.344418
  H       0.301676     -0.590828      4.093957
  H      -7.256188     -0.095464      3.579328
  H      -6.886374     -0.735325      5.197768
  H      -8.514708     -0.099161      4.852355
  H      -8.892799     -1.973188      3.209336
  H      -8.580139     -2.573268      4.852099
  H      -6.189053     -2.728987      4.097216
  H      -7.773190     -4.204439      2.147956
  H      -8.799835     -4.735408      4.334506
  H      -7.793790     -6.106079      3.799613
  H      -5.847944     -4.799378      4.939136
  H      -7.160052     -4.226042      6.114049
  H      -0.636535     -2.605925      7.640964
  H       0.722976     -3.739563      7.874022
  H      -0.856271     -4.065933      8.630075
  H      -0.253659     -4.018189      5.608043
  H      -0.483335     -5.487560      6.569542
  H      -2.381297     -4.302536      5.162481
  H      -4.034400     -4.844039      7.134647
  H      -1.960787     -7.076410      7.115031
  H      -2.136647     -5.862302      8.401158
  H      -4.427267     -6.567745      8.853378
  H      -4.469567     -7.574545      7.370057
  N      -3.942672     -2.906726      5.494428
  H      -4.208005     -3.271168      6.412580
  H      -4.541630     -2.072958      5.379445
  H      -2.991243     -2.573914      5.568556
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.488244319734
  N      -2.645104     -3.470038      2.926095
  C      -1.919832     -4.255246      1.911821
  C      -2.071840     -5.742685      2.184034
  N      -3.469518     -6.057867      2.586635
  C      -4.363513     -6.121242      1.399282
  C      -5.792416     -5.782394      1.795727
  N      -5.782580     -4.641746      2.709688
  Mo     -4.138683     -4.444425      3.882813
  N      -3.771451     -5.873281      5.366682
  C      -3.048373     -7.023341      4.815003
  C      -3.534064     -7.296792      3.398761
  H      -3.230502     -7.947999      5.397973
  H      -1.949166     -6.866387      4.815019
  H      -4.589548     -7.601059      3.438034
  H      -2.944486     -8.111920      2.937373
  H      -6.363123     -5.547978      0.875113
  H      -6.284675     -6.667899      2.250758
  H      -4.007018     -5.362754      0.688736
  H      -4.300967     -7.112984      0.917312
  H      -0.838629     -4.023984      1.920436
  H      -2.288224     -4.008184      0.893869
  H      -1.420743     -6.021180      3.023997
  H      -1.771906     -6.336690      1.301303
  C      -5.621660     -0.134601      1.343144
  C      -4.212203     -0.716226      1.308742
  N      -3.934222     -1.444278      2.549936
  C      -2.574088     -2.032967      2.617414
  C      -1.712721     -1.211273      3.611091
  C      -0.223921     -1.244186      3.344474
  F       0.302519     -2.554934      3.496130
  C      -7.722260     -0.658536      4.392498
  C      -8.143624     -2.061031      3.959611
  N      -6.984886     -2.763199      3.423172
  C      -7.120847     -4.173920      3.044864
  C      -7.781594     -5.061009      4.155874
  C      -6.923762     -4.987889      5.396438
  F      -6.896873     -6.195973      6.126333
  C      -0.330030     -3.688023      7.765328
  C      -0.756090     -4.437204      6.502903
  N      -2.192477     -4.273225      6.218837
  C      -3.172955     -5.349915      6.597768
  C      -2.642305     -6.394795      7.585284
  C      -3.801006     -7.195722      8.148173
  F      -3.312898     -8.303064      8.882691
  H      -5.891299      0.294923      0.367146
  H      -5.717487      0.648702      2.110601
  H      -6.339542     -0.928875      1.595632
  H      -3.461871      0.086205      1.207128
  H      -4.109280     -1.363048      0.410604
  H      -4.581245     -2.242795      2.594708
  H      -2.076694     -1.905086      1.631114
  H      -1.880982     -1.553613      4.640635
  H      -2.036413     -0.160066      3.545281
  H       0.008708     -0.933496      2.312765
  H       0.326899     -0.611605      4.057007
  H      -7.297996     -0.097097      3.546265
  H      -6.949781     -0.715690      5.176243
  H      -8.577047     -0.099864      4.798632
  H      -8.910910     -1.997452      3.168965
  H      -8.618811     -2.576421      4.822097
  H      -6.211576     -2.719765      4.098478
  H      -7.770062     -4.220140      2.148112
  H      -8.817601     -4.729504      4.321700
  H      -7.807013     -6.105327      3.809726
  H      -5.878413     -4.800233      4.991611
  H      -7.208407     -4.213557      6.124074
  H      -0.598935     -2.624247      7.685905
  H       0.758143     -3.761350      7.913768
  H      -0.822766     -4.092629      8.661539
  H      -0.215872     -4.018108      5.639882
  H      -0.448568     -5.496006      6.586075
  H      -2.328700     -4.299353      5.189471
  H      -4.004492     -4.849617      7.142312
  H      -1.936575     -7.087832      7.106895
  H      -2.113597     -5.889027      8.405950
  H      -4.410353     -6.594042      8.840539
  H      -4.447450     -7.585155      7.347623
  N      -4.003489     -2.867630      5.499486
  H      -4.267412     -3.232948      6.419209
  H      -4.623202     -2.053331      5.376827
  H      -3.057271     -2.513078      5.583081
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.500023434007
  N      -2.649838     -3.472444      2.919603
  C      -1.929613     -4.257585      1.900392
  C      -2.074009     -5.743451      2.175839
  N      -3.469292     -6.062782      2.585934
  C      -4.371353     -6.128819      1.404633
  C      -5.796364     -5.792259      1.812635
  N      -5.780760     -4.648159      2.723143
  Mo     -4.130567     -4.444985      3.885877
  N      -3.743267     -5.864158      5.365808
  C      -3.027342     -7.017959      4.812553
  C      -3.527245     -7.298841      3.403175
  H      -3.203603     -7.938942      5.403092
  H      -1.927816     -6.865031      4.800733
  H      -4.582491     -7.603053      3.450418
  H      -2.942778     -8.114886      2.937120
  H      -6.373616     -5.561428      0.894809
  H      -6.285624     -6.677380      2.271699
  H      -4.018484     -5.371656      0.690798
  H      -4.308546     -7.120739      0.922546
  H      -0.849622     -4.021201      1.900619
  H      -2.305202     -4.013397      0.884457
  H      -1.418826     -6.021045      3.012829
  H      -1.777445     -6.340002      1.293351
  C      -5.602503     -0.100246      1.355206
  C      -4.195726     -0.685983      1.323822
  N      -3.928358     -1.435608      2.554435
  C      -2.574106     -2.036265      2.610302
  C      -1.691506     -1.228116      3.593305
  C      -0.206400     -1.271706      3.312276
  F       0.316156     -2.584040      3.463199
  C      -7.775678     -0.661355      4.363478
  C      -8.170458     -2.071647      3.933857
  N      -6.997170     -2.765658      3.418300
  C      -7.121771     -4.179931      3.050161
  C      -7.792729     -5.059238      4.157454
  C      -6.959508     -4.983571      5.414733
  F      -6.958880     -6.189066      6.152579
  C      -0.297756     -3.704541      7.801433
  C      -0.719603     -4.441164      6.531168
  N      -2.153868     -4.272439      6.239119
  C      -3.144005     -5.346442      6.601852
  C      -2.623761     -6.402867      7.582481
  C      -3.787396     -7.205324      8.131551
  F      -3.306535     -8.318807      8.862157
  H      -5.863130      0.350241      0.386279
  H      -5.706577      0.665175      2.139359
  H      -6.325805     -0.897882      1.581704
  H      -3.440761      0.114482      1.241199
  H      -4.087237     -1.317774      0.415502
  H      -4.587847     -2.224061      2.590225
  H      -2.088222     -1.913382      1.617227
  H      -1.853145     -1.563762      4.626892
  H      -2.002008     -0.171932      3.531966
  H       0.018888     -0.963435      2.278052
  H       0.353979     -0.638413      4.016771
  H      -7.342714     -0.099084      3.522768
  H      -7.016892     -0.701648      5.161982
  H      -8.643524     -0.110171      4.752011
  H      -8.925586     -2.024386      3.130283
  H      -8.654439     -2.586877      4.791545
  H      -6.231796     -2.713269      4.101272
  H      -7.762901     -4.234276      2.147593
  H      -8.831526     -4.728168      4.307069
  H      -7.815037     -6.105439      3.816063
  H      -5.905629     -4.800688      5.045353
  H      -7.256608     -4.202246      6.130376
  H      -0.563071     -2.639216      7.730163
  H       0.789265     -3.781602      7.957282
  H      -0.795958     -4.114784      8.692336
  H      -0.174456     -4.016454      5.673971
  H      -0.415341     -5.501681      6.604606
  H      -2.271627     -4.293152      5.210727
  H      -3.976082     -4.845609      7.142870
  H      -1.916471     -7.092852      7.101754
  H      -2.096930     -5.906606      8.410278
  H      -4.400951     -6.608042      8.824094
  H      -4.430138     -7.588201      7.324768
  N      -4.061478     -2.832967      5.497683
  H      -4.322690     -3.200843      6.418047
  H      -4.700216     -2.037080      5.367468
  H      -3.121703     -2.457896      5.591789
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.508996496518
  N      -2.653880     -3.477857      2.908737
  C      -1.939448     -4.262747      1.884690
  C      -2.077077     -5.747311      2.164536
  N      -3.469492     -6.069231      2.583024
  C      -4.380280     -6.139387      1.408848
  C      -5.800930     -5.804395      1.830170
  N      -5.778485     -4.656423      2.737052
  Mo     -4.120442     -4.447103      3.885553
  N      -3.713557     -5.852380      5.362580
  C      -3.006635     -7.011650      4.809862
  C      -3.521312     -7.300672      3.407547
  H      -3.177754     -7.927710      5.409310
  H      -1.906761     -6.863508      4.785630
  H      -4.576345     -7.603987      3.464633
  H      -2.942949     -8.118883      2.937971
  H      -6.386759     -5.577907      0.916440
  H      -6.285739     -6.689062      2.294775
  H      -4.032440     -5.384140      0.690529
  H      -4.318533     -7.131879      0.927399
  H      -0.860855     -4.021260      1.875474
  H      -2.323401     -4.021751      0.871165
  H      -1.417045     -6.022827      2.998279
  H      -1.784229     -6.346905      1.282600
  C      -5.580628     -0.060590      1.372138
  C      -4.176347     -0.650337      1.344005
  N      -3.922347     -1.429600      2.558764
  C      -2.574196     -2.041973      2.601628
  C      -1.673425     -1.248646      3.577929
  C      -0.191326     -1.302615      3.284819
  F       0.325827     -2.616645      3.433764
  C      -7.825060     -0.668095      4.340523
  C      -8.193933     -2.084879      3.911790
  N      -7.007570     -2.770246      3.414913
  C      -7.121681     -4.187163      3.055639
  C      -7.801567     -5.061604      4.158631
  C      -6.992703     -4.982163      5.431555
  F      -7.017049     -6.185366      6.175338
  C      -0.269341     -3.717935      7.836228
  C      -0.683976     -4.442446      6.557375
  N      -2.115622     -4.267602      6.253548
  C      -3.115955     -5.337297      6.601889
  C      -2.608074     -6.402768      7.579302
  C      -3.777423     -7.205094      8.115688
  F      -3.304631     -8.321438      8.846431
  H      -5.827681      0.417692      0.413191
  H      -5.693951      0.681239      2.177185
  H      -6.310338     -0.861595      1.564276
  H      -3.418026      0.149423      1.287542
  H      -4.058325     -1.261349      0.422579
  H      -4.594161     -2.207906      2.579399
  H      -2.099322     -1.921223      1.602517
  H      -1.831545     -1.581292      4.613742
  H      -1.970848     -0.187753      3.523011
  H       0.028093     -0.995174      2.248996
  H       0.377346     -0.670052      3.983426
  H      -7.385034     -0.103006      3.505930
  H      -7.079781     -0.693689      5.152533
  H      -8.705772     -0.126390      4.713069
  H      -8.937775     -2.051760      3.096955
  H      -8.685332     -2.601491      4.764325
  H      -6.249709     -2.711496      4.104953
  H      -7.755907     -4.249190      2.148171
  H      -8.843607     -4.734250      4.293698
  H      -7.819294     -6.109130      3.820672
  H      -5.930779     -4.802464      5.099486
  H      -7.305447     -4.194955      6.134653
  H      -0.529696     -2.651018      7.771292
  H       0.815844     -3.800665      8.001691
  H      -0.776332     -4.132735      8.720145
  H      -0.130775     -4.013564      5.707514
  H      -0.384519     -5.504911      6.622730
  H      -2.212494     -4.283595      5.224839
  H      -3.948330     -4.833545      7.137714
  H      -1.898569     -7.090974      7.099176
  H      -2.084535     -5.913913      8.413630
  H      -4.396033     -6.609297      8.805100
  H      -4.415020     -7.584254      7.303019
  N      -4.118015     -2.803111      5.487723
  H      -4.375028     -3.175179      6.407942
  H      -4.774033     -2.024452      5.350440
  H      -3.185523     -2.407696      5.592288
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.515922251385
  N      -2.658219     -3.485158      2.893176
  C      -1.949933     -4.269899      1.864597
  C      -2.081260     -5.753478      2.150353
  N      -3.470365     -6.077229      2.578307
  C      -4.390690     -6.153479      1.412334
  C      -5.806856     -5.820363      1.848195
  N      -5.777716     -4.667917      2.751021
  Mo     -4.109947     -4.450769      3.881507
  N      -3.683169     -5.838323      5.357067
  C      -2.986193     -7.004545      4.807125
  C      -3.515720     -7.302612      3.412157
  H      -3.152708     -7.914810      5.416332
  H      -1.886063     -6.861307      4.770340
  H      -4.570390     -7.604768      3.480614
  H      -2.943802     -8.124018      2.940498
  H      -6.403253     -5.599557      0.939787
  H      -6.284999     -6.704896      2.319924
  H      -4.049795     -5.400394      0.688422
  H      -4.330509     -7.147022      0.932539
  H      -0.872800     -4.023555      1.845198
  H      -2.343174     -4.032745      0.853729
  H      -1.415648     -6.025263      2.980755
  H      -1.792076     -6.356482      1.269296
  C      -5.554917     -0.014708      1.391038
  C      -4.153034     -0.608811      1.367253
  N      -3.916837     -1.425833      2.560420
  C      -2.574660     -2.049023      2.591027
  C      -1.661024     -1.270466      3.565805
  C      -0.180579     -1.334279      3.266708
  F       0.330323     -2.650110      3.414729
  C      -7.866190     -0.678491      4.323001
  C      -8.213349     -2.100428      3.895228
  N      -7.016835     -2.778245      3.412765
  C      -7.122587     -4.197232      3.061712
  C      -7.808759     -5.069352      4.160947
  C      -7.022995     -4.984866      5.447986
  F      -7.068677     -6.186511      6.195561
  C      -0.244188     -3.729998      7.867869
  C      -0.649661     -4.442446      6.579785
  N      -2.078050     -4.259369      6.261139
  C      -3.089061     -5.323048      6.597917
  C      -2.595312     -6.394883      7.575885
  C      -3.771556     -7.194511      8.100906
  F      -3.308383     -8.310915      8.836562
  H      -5.783050      0.498521      0.445754
  H      -5.679229      0.697399      2.220614
  H      -6.292208     -0.818114      1.539689
  H      -3.392479      0.190699      1.345354
  H      -4.020734     -1.192583      0.430084
  H      -4.600463     -2.193944      2.558605
  H      -2.108420     -1.927951      1.587416
  H      -1.821064     -1.602891      4.602110
  H      -1.946092     -0.205398      3.517501
  H       0.036702     -1.027149      2.230303
  H       0.393436     -0.703050      3.962273
  H      -7.421989     -0.110492      3.493131
  H      -7.131876     -0.691782      5.145415
  H      -8.757696     -0.145985      4.682834
  H      -8.948846     -2.078884      3.072419
  H      -8.709523     -2.618507      4.744022
  H      -6.264743     -2.715241      4.107994
  H      -7.751976     -4.266515      2.150952
  H      -8.854585     -4.749112      4.283898
  H      -7.819948     -6.117712      3.825164
  H      -5.954524     -4.806322      5.152772
  H      -7.353926     -4.193340      6.138452
  H      -0.497737     -2.661231      7.807973
  H       0.838545     -3.820653      8.044618
  H      -0.762803     -4.148142      8.743438
  H      -0.085742     -4.010775      5.738554
  H      -0.356683     -5.507145      6.638474
  H      -2.152935     -4.271028      5.231712
  H      -3.921003     -4.814177      7.127729
  H      -1.883443     -7.083192      7.099335
  H      -2.076145     -5.911419      8.416057
  H      -4.395674     -6.596706      8.783677
  H      -4.402821     -7.572734      7.282840
  N      -4.173114     -2.777964      5.468970
  H      -4.424312     -3.155265      6.388833
  H      -4.844235     -2.014918      5.325390
  H      -3.248678     -2.362380      5.582383
81
Coordinates from ORCA-job /scratch/magstr/orcajob__5661773-qDmK/orca E -5654.521574500371
  N      -2.663219     -3.493448      2.872908
  C      -1.961487     -4.278314      1.840174
  C      -2.086075     -5.760919      2.133737
  N      -3.471247     -6.086338      2.572384
  C      -4.401555     -6.171189      1.415462
  C      -5.813598     -5.841658      1.866288
  N      -5.779620     -4.684025      2.764280
  Mo     -4.100637     -4.455523      3.873833
  N      -3.653009     -5.822227      5.349564
  C      -2.965573     -6.996277      4.804732
  C      -3.509079     -7.304587      3.417187
  H      -3.127855     -7.900206      5.424079
  H      -1.865382     -6.857257      4.756020
  H      -4.563046     -7.606059      3.497755
  H      -2.943050     -8.129740      2.945109
  H      -6.422078     -5.628586      0.964051
  H      -6.282199     -6.726752      2.346563
  H      -4.069824     -5.420165      0.685127
  H      -4.342228     -7.166255      0.938489
  H      -0.885783     -4.027482      1.810025
  H      -2.364745     -4.046002      0.832106
  H      -1.414116     -6.026869      2.960786
  H      -1.800295     -6.367704      1.253958
  C      -5.524584      0.041563      1.419349
  C      -4.125608     -0.558798      1.397651
  N      -3.910237     -1.422730      2.561248
  C      -2.574052     -2.056919      2.578166
  C      -1.648666     -1.294874      3.553791
  C      -0.169670     -1.370614      3.250358
  F       0.332431     -2.689516      3.396199
  C      -7.901855     -0.694008      4.307705
  C      -8.231458     -2.120522      3.882700
  N      -7.027375     -2.791536      3.409863
  C      -7.126059     -4.212391      3.067505
  C      -7.815472     -5.083417      4.164576
  C      -7.051388     -4.991548      5.464332
  F      -7.113915     -6.191913      6.214581
  C      -0.223959     -3.739266      7.896703
  C      -0.618147     -4.439849      6.598828
  N      -2.042431     -4.247550      6.262827
  C      -3.064213     -5.303993      6.590673
  C      -2.586051     -6.379271      7.573110
  C      -3.770494     -7.173718      8.087399
  F      -3.318873     -8.287392      8.833336
  H      -5.729749      0.598149      0.493701
  H      -5.660394      0.716320      2.277464
  H      -6.270957     -0.761553      1.515317
  H      -3.363148      0.239026      1.418711
  H      -3.976746     -1.107180      0.441664
  H      -4.605199     -2.179900      2.530198
  H      -2.115107     -1.933717      1.570958
  H      -1.812699     -1.630081      4.588880
  H      -1.920514     -0.225677      3.513495
  H       0.046626     -1.063408      2.213771
  H       0.410269     -0.742775      3.944169
  H      -7.457094     -0.123926      3.479966
  H      -7.174887     -0.696142      5.136810
  H      -8.801867     -0.169852      4.658491
  H      -8.962438     -2.109202      3.055663
  H      -8.728868     -2.639615      4.730146
  H      -6.278913     -2.724696      4.107745
  H      -7.752666     -4.289341      2.155083
  H      -8.865723     -4.773582      4.277200
  H      -7.817456     -6.132509      3.830857
  H      -5.978026     -4.812057      5.203781
  H      -7.402551     -4.197149      6.141903
  H      -0.469929     -2.668575      7.841069
  H       0.855811     -3.838791      8.086086
  H      -0.756006     -4.160108      8.762818
  H      -0.041866     -4.005723      5.767401
  H      -0.332067     -5.506736      6.651868
  H      -2.095281     -4.254801      5.232750
  H      -3.895392     -4.788213      7.113649
  H      -1.871486     -7.069575      7.103454
  H      -2.072770     -5.899017      8.418660
  H      -4.401047     -6.570632      8.759614
  H      -4.393742     -7.554123      7.264215
  N      -4.227298     -2.757325      5.442539
  H      -4.471513     -3.140366      6.362002
  H      -4.911162     -2.007957      5.293639
  H      -3.311995     -2.321543      5.563002
