151
3a.log
Pd        0.933721   -0.408713   -0.112826
Mg       -1.339837    0.184827   -1.095783
H        0.377115   -0.445706   -1.715654
N       -2.009037    1.981241   -1.875453
C       -2.965126    2.046578   -2.783479
C       -3.806793    0.961866   -3.121662
H       -4.519759    1.161627   -3.915374
C       -3.942696   -0.281804   -2.479750
N       -3.141498   -0.724182   -1.515635
C       -3.218941    3.323249   -3.563813
H       -2.726355    4.190548   -3.120035
H       -4.292210    3.521142   -3.640514
H       -2.835622    3.198109   -4.583793
C       -5.117285   -1.134821   -2.915763
H       -4.805757   -2.167813   -3.100576
H       -5.580321   -0.734778   -3.820198
H       -5.877506   -1.168827   -2.126198
C       -1.295025    3.144178   -1.450530
C       -1.796167    3.888753   -0.360494
C       -1.053556    4.973879    0.106670
H       -1.435215    5.567625    0.934838
C        0.166876    5.311079   -0.465025
H        0.732875    6.158969   -0.086435
C        0.653973    4.563209   -1.528358
H        1.606623    4.834294   -1.979674
C       -0.059249    3.477288   -2.041312
C       -3.141896    3.562598    0.277140
H       -3.443980    2.567218   -0.069802
C       -3.076187    3.512416    1.806721
H       -2.342049    2.772911    2.148695
H       -4.053184    3.235338    2.219460
H       -2.804398    4.483383    2.237960
C       -4.215393    4.560831   -0.177822
H       -3.961084    5.578552    0.144021
H       -5.191081    4.303753    0.251723
H       -4.317003    4.571843   -1.268423
C        0.495118    2.724438   -3.243197
H       -0.144550    1.852427   -3.419392
C        0.451085    3.602916   -4.501346
H       -0.561678    3.969386   -4.702930
H        0.791378    3.038069   -5.377316
H        1.104491    4.477482   -4.391573
C        1.915755    2.204012   -2.998310
H        2.624704    3.027433   -2.839995
H        2.261572    1.628617   -3.866268
H        1.938648    1.541789   -2.125765
C       -3.485341   -1.916845   -0.805248
C       -2.857845   -3.138113   -1.123312
C       -3.158091   -4.266545   -0.356067
H       -2.684311   -5.215864   -0.599615
C       -4.048276   -4.202103    0.706401
H       -4.267510   -5.090888    1.293363
C       -4.658561   -2.992115    1.013997
H       -5.355867   -2.944429    1.847994
C       -4.397573   -1.841170    0.270377
C       -1.878150   -3.272218   -2.280943
H       -1.761211   -2.284893   -2.741467
C       -2.410566   -4.224855   -3.359262
H       -2.530617   -5.242295   -2.967341
H       -1.714281   -4.272580   -4.204680
H       -3.384807   -3.898507   -3.741212
C       -0.494562   -3.719353   -1.794456
H       -0.098019   -3.015214   -1.053095
H        0.212659   -3.752060   -2.633317
H       -0.531689   -4.720134   -1.344308
C       -5.073910   -0.530376    0.653253
H       -4.960139    0.169927   -0.180962
C       -4.382542    0.099044    1.868534
H       -4.412692   -0.578837    2.731598
H       -4.875940    1.036067    2.154311
H       -3.329030    0.320563    1.656119
C       -6.576195   -0.693267    0.911852
H       -7.077967   -1.184045    0.069852
H       -7.042113    0.287533    1.061199
H       -6.774660   -1.288490    1.810905
P        3.293614   -0.905044   -0.064058
C        3.679022   -1.177254    1.741975
H        3.560071   -2.252846    1.913689
H        4.730613   -0.950696    1.960717
C        2.769009   -0.398809    2.709615
H        3.137358    0.630441    2.795815
H        2.838780   -0.834308    3.715575
P        0.970775   -0.259221    2.187516
C        4.465145    0.449548   -0.581798
H        4.247627    0.585521   -1.653333
C        4.104262    1.772293    0.114614
H        3.034529    1.985742   -0.008416
H        4.287658    1.674750    1.196344
C        4.945403    2.934311   -0.419776
H        4.699457    3.096082   -1.479970
H        4.683324    3.859107    0.109567
C        6.442113    2.646784   -0.284807
H        6.703451    2.589150    0.782551
H        7.030509    3.469906   -0.708523
C        6.811432    1.326488   -0.963836
H        7.877401    1.108838   -0.822173
H        6.650496    1.420576   -2.048073
C        5.966295    0.161649   -0.434547
H        6.241059   -0.759055   -0.963915
H        6.208681   -0.001467    0.626478
C        4.020283   -2.429145   -0.847464
H        5.038304   -2.588778   -0.456536
C        4.097241   -2.256397   -2.374254
H        4.745744   -1.410759   -2.635954
H        3.092372   -2.009681   -2.749654
C        4.610125   -3.521312   -3.069605
H        4.621414   -3.367230   -4.155698
H        5.652110   -3.704110   -2.766415
C        3.762180   -4.742414   -2.712350
H        2.743708   -4.603307   -3.104606
H        4.166525   -5.642529   -3.191641
C        3.692917   -4.928644   -1.196335
H        4.696476   -5.167948   -0.813588
H        3.048147   -5.779998   -0.944761
C        3.171025   -3.665729   -0.505049
H        3.140289   -3.830229    0.579721
H        2.135175   -3.478872   -0.821633
C        0.177933   -1.631284    3.164483
H        0.475842   -1.509471    4.217864
C        0.686732   -3.002616    2.690727
H        0.466263   -3.114105    1.617825
H        1.777216   -3.062978    2.799520
C        0.036214   -4.147387    3.473145
H        0.400923   -5.109810    3.092474
H        0.346560   -4.087024    4.527365
C       -1.488955   -4.084645    3.388656
H       -1.937632   -4.891279    3.982300
H       -1.801294   -4.242177    2.346499
C       -2.008514   -2.725749    3.859736
H       -3.098295   -2.675896    3.736454
H       -1.802343   -2.606729    4.934350
C       -1.354904   -1.578623    3.083229
H       -1.727942   -0.617668    3.462643
H       -1.658184   -1.641217    2.027331
C        0.454476    1.286691    3.097780
H       -0.640789    1.315474    2.983461
C        0.776448    1.303495    4.600621
H        1.861275    1.193847    4.746930
H        0.302876    0.451322    5.104145
C        0.322579    2.606623    5.266521
H       -0.774280    2.676790    5.214240
H        0.587236    2.591141    6.331186
C        0.936816    3.824789    4.576533
H        2.030528    3.794729    4.695489
H        0.592935    4.749523    5.056252
C        0.585110    3.833230    3.088713
H        1.050645    4.688692    2.583277
H       -0.500505    3.960696    2.977645
C        1.014376    2.537005    2.394624
H        2.114476    2.496037    2.386946
H        0.694671    2.546112    1.343574
151
3b.log
Pd       -0.858395    0.448530   -0.051956
Zn        1.265121   -0.255873   -1.047217
H       -0.322086    0.432664   -1.634931
N        1.739548   -2.073913   -1.845186
C        2.687918   -2.223724   -2.747431
C        3.619830   -1.216858   -3.084037
H        4.319625   -1.475967   -3.872096
C        3.848413    0.008249   -2.439575
N        3.078888    0.512541   -1.481020
C        2.833704   -3.519528   -3.523956
H        2.247809   -4.335047   -3.096049
H        3.884465   -3.820796   -3.572633
H        2.492421   -3.356185   -4.553396
C        5.087498    0.770128   -2.865966
H        4.853583    1.820641   -3.066117
H        5.530310    0.327238   -3.760626
H        5.838655    0.758222   -2.067409
C        0.915470   -3.159995   -1.423796
C        1.329486   -3.939056   -0.322497
C        0.474424   -4.936345    0.148626
H        0.784252   -5.555554    0.988085
C       -0.768361   -5.153899   -0.433571
H       -1.423206   -5.932937   -0.050133
C       -1.161078   -4.381294   -1.518709
H       -2.128129   -4.565578   -1.983726
C       -0.333363   -3.382565   -2.036582
C        2.702168   -3.751091    0.313054
H        3.099678   -2.788802   -0.029543
C        2.651673   -3.704308    1.842481
H        1.995966   -2.898323    2.192034
H        3.654014   -3.525907    2.248917
H        2.290874   -4.647606    2.269997
C        3.667994   -4.850244   -0.151537
H        3.313167   -5.838389    0.167553
H        4.666240   -4.694814    0.274973
H        3.763969   -4.867354   -1.242445
C       -0.774861   -2.607070   -3.270134
H       -0.038803   -1.815952   -3.449561
C       -0.802531   -3.520377   -4.503808
H        0.166535   -4.003384   -4.671357
H       -1.058651   -2.946472   -5.402343
H       -1.552169   -4.313081   -4.387289
C       -2.133208   -1.926817   -3.075115
H       -2.933020   -2.662220   -2.916626
H       -2.394028   -1.338468   -3.964069
H       -2.099879   -1.248083   -2.216500
C        3.512530    1.671283   -0.766610
C        3.001688    2.940455   -1.100092
C        3.392109    4.042519   -0.335707
H        3.006757    5.028766   -0.588705
C        4.263702    3.905013    0.735743
H        4.555927    4.774222    1.320356
C        4.763523    2.647907    1.053975
H        5.449446    2.544384    1.892345
C        4.407159    1.519792    0.314572
C        2.049451    3.145461   -2.268881
H        1.883077    2.171130   -2.740535
C        2.645213    4.082015   -3.327618
H        2.810734    5.088352   -2.923847
H        1.964819    4.174111   -4.182336
H        3.607261    3.710848   -3.699645
C        0.688839    3.660462   -1.787168
H        0.252782    2.965991   -1.059304
H       -0.009375    3.746879   -2.630155
H        0.777678    4.649823   -1.318769
C        4.966511    0.156449    0.701979
H        4.806633   -0.528844   -0.137041
C        4.206866   -0.417882    1.903376
H        4.284717    0.250677    2.770909
H        4.615412   -1.394880    2.189332
H        3.142048   -0.545910    1.672294
C        6.473230    0.192544    0.981962
H        7.026496    0.643565    0.149942
H        6.853182   -0.824566    1.132051
H        6.707921    0.764346    1.887513
P       -3.164359    1.098306   -0.041997
C       -3.576138    1.436761    1.745248
H       -3.389791    2.505597    1.896023
H       -4.645724    1.285765    1.938926
C       -2.743924    0.623642    2.751841
H       -3.184863   -0.374388    2.858638
H       -2.800398    1.091195    3.743949
P       -0.952944    0.351969    2.268461
C       -4.396480   -0.202141   -0.558784
H       -4.182381   -0.355248   -1.628033
C       -4.105217   -1.536957    0.147098
H       -3.048826   -1.808500    0.022050
H       -4.278839   -1.421391    1.228563
C       -5.008342   -2.657910   -0.373807
H       -4.771434   -2.846508   -1.431515
H       -4.795503   -3.588509    0.167294
C       -6.487426   -2.288774   -0.245481
H       -6.747176   -2.201624    0.820271
H       -7.118678   -3.084883   -0.658914
C       -6.783086   -0.960547   -0.944503
H       -7.836786   -0.684888   -0.812757
H       -6.620775   -1.077588   -2.026289
C       -5.881457    0.165172   -0.424133
H       -6.104554    1.091757   -0.967471
H       -6.122924    0.353632    0.632759
C       -3.793303    2.639236   -0.875331
H       -4.813025    2.848089   -0.513465
C       -3.841543    2.440470   -2.399954
H       -4.519587    1.618151   -2.661240
H       -2.839917    2.144343   -2.747121
C       -4.283908    3.712151   -3.130431
H       -4.275206    3.537879   -4.213441
H       -5.324410    3.943536   -2.856840
C       -3.394534    4.903481   -2.773771
H       -2.373373    4.714989   -3.137282
H       -3.748777    5.810231   -3.279357
C       -3.355663    5.115793   -1.260139
H       -4.357773    5.403392   -0.908066
H       -2.682708    5.944595   -1.007397
C       -2.904073    3.846625   -0.531546
H       -2.897232    4.031548    0.550222
H       -1.868700    3.613463   -0.814564
C       -0.085097    1.694604    3.218410
H       -0.391039    1.610423    4.273220
C       -0.511117    3.084852    2.718865
H       -0.282350    3.165240    1.644901
H       -1.596018    3.212812    2.824835
C        0.206144    4.201009    3.484107
H       -0.100386    5.177317    3.087874
H       -0.108129    4.175652    4.538613
C        1.724837    4.045952    3.402439
H        2.220462    4.833950    3.983647
H        2.045471    4.167914    2.358223
C        2.162794    2.666254    3.895468
H        3.247394    2.549209    3.772825
H        1.951210    2.577618    4.972035
C        1.441369    1.547247    3.138437
H        1.754187    0.572615    3.536384
H        1.746929    1.568825    2.081767
C       -0.553070   -1.202563    3.217986
H        0.538295   -1.310621    3.116429
C       -0.892179   -1.157978    4.716707
H       -1.965998   -0.956896    4.846711
H       -0.355907   -0.335536    5.206542
C       -0.555484   -2.477615    5.418525
H        0.532257   -2.639360    5.383744
H       -0.831317   -2.414327    6.478543
C       -1.259945   -3.657158    4.747832
H       -2.348966   -3.532430    4.846749
H       -1.002567   -4.594897    5.255588
C       -0.885666   -3.732214    3.267497
H       -1.411592   -4.558957    2.773367
H        0.187346   -3.950464    3.182199
C       -1.196153   -2.423660    2.534489
H       -2.289187   -2.297939    2.503471
H       -0.858818   -2.483958    1.490947
201
4a.log
Mg       -1.656125    1.312167    0.233096
N       -3.364592    1.387420    1.428651
C       -4.494818    1.965482    1.030180
C       -4.681118    2.600733   -0.211159
H       -5.691313    2.941281   -0.409303
C       -5.698377    1.986349    1.954296
H       -6.069825    0.974343    2.142007
H       -6.508877    2.578413    1.525451
H       -5.431609    2.410158    2.928076
C       -3.312645    0.905627    2.779658
C       -3.843369   -0.357385    3.119989
C       -3.796291   -0.769076    4.453218
H       -4.204693   -1.740589    4.725249
C       -3.253961    0.041354    5.442102
H       -3.243076   -0.289397    6.477783
C       -2.713473    1.270839    5.092745
H       -2.273571    1.899371    5.864470
C       -2.713660    1.714170    3.768501
C       -4.453098   -1.292403    2.083074
H       -4.559004   -0.735339    1.146080
C       -3.520579   -2.477375    1.812346
H       -2.538732   -2.133478    1.464908
H       -3.934865   -3.148890    1.051488
H       -3.353344   -3.066580    2.723298
C       -5.840838   -1.810553    2.483701
H       -5.784741   -2.484453    3.346659
H       -6.283781   -2.376948    1.655819
H       -6.527722   -0.998011    2.744684
C       -2.074393    3.058686    3.444673
H       -2.085619    3.188087    2.356305
C       -2.877928    4.220330    4.041828
H       -3.911036    4.219932    3.674906
H       -2.423854    5.181726    3.771697
H       -2.909948    4.160355    5.136745
C       -0.610560    3.103599    3.901499
H       -0.524583    3.004091    4.990318
H       -0.149706    4.056913    3.617606
H       -0.030718    2.295570    3.439533
N       -2.422944    2.731262   -1.073551
C       -3.713723    3.025023   -1.143415
C       -4.222521    3.943293   -2.237776
H       -3.792822    3.679010   -3.208291
H       -3.930786    4.979844   -2.033621
H       -5.311897    3.901792   -2.304502
C       -1.530305    3.502333   -1.890180
C       -1.141893    4.785045   -1.441995
C       -0.296847    5.548745   -2.244938
H        0.005099    6.540157   -1.912668
C        0.173075    5.065706   -3.460407
H        0.823700    5.679338   -4.079290
C       -0.188213    3.792495   -3.873275
H        0.186903    3.410615   -4.820856
C       -1.037298    2.991461   -3.104065
C       -1.595086    5.340642   -0.096338
H       -2.382266    4.688671    0.297066
C       -0.436764    5.316673    0.909756
H       -0.017291    4.307544    1.011159
H       -0.776761    5.651236    1.898510
H        0.371516    5.987021    0.590269
C       -2.182782    6.752778   -0.202166
H       -1.427359    7.485390   -0.510078
H       -2.573307    7.073249    0.770848
H       -3.003728    6.796622   -0.926987
C       -1.406832    1.609473   -3.618404
H       -2.062086    1.136666   -2.878704
C       -2.183502    1.683806   -4.939053
H       -3.098128    2.280423   -4.838024
H       -2.467108    0.676849   -5.265710
H       -1.576708    2.137381   -5.732623
C       -0.163055    0.725402   -3.765921
H        0.530886    1.133541   -4.513285
H       -0.451613   -0.282785   -4.085875
H        0.371286    0.641706   -2.811031
Pd        0.744025    0.312067   -0.026560
H        0.160655    1.692117    0.718931
P        3.087681    1.040709    0.070115
C        4.214309    0.257007   -1.206935
C        3.501488    0.060358   -2.559763
C        5.602071    0.879221   -1.447930
H        4.369639   -0.751079   -0.784889
C        4.345012   -0.779472   -3.524746
H        3.295824    1.040869   -3.015110
H        2.529179   -0.417373   -2.399197
C        6.444519    0.012986   -2.390342
H        5.479357    1.870613   -1.905880
H        6.140916    1.031528   -0.508529
C        5.740565   -0.190756   -3.731528
H        3.823653   -0.874388   -4.485904
H        4.441743   -1.798620   -3.119194
H        7.428356    0.475581   -2.539102
H        6.623168   -0.965667   -1.919213
H        6.337481   -0.839168   -4.384882
H        5.653755    0.779847   -4.242461
C        3.753901    0.428000    1.709735
C        5.277479    0.282065    1.878237
C        3.130651    1.232506    2.867255
H        3.330239   -0.588522    1.770455
C        5.644102   -0.267955    3.260952
H        5.777077    1.249294    1.740616
H        5.675253   -0.391849    1.109568
C        3.528433    0.668383    4.233391
H        3.453966    2.281969    2.816289
H        2.038448    1.236098    2.763252
C        5.047524    0.582208    4.382810
H        6.736077   -0.321947    3.356695
H        5.263880   -1.295215    3.348701
H        3.094307    1.287562    5.029282
H        3.103734   -0.338927    4.342143
H        5.312881    0.163048    5.361488
H        5.478908    1.594243    4.344866
C        3.342097    2.894650    0.051970
C        4.682143    3.477774    0.538643
C        2.958531    3.475770   -1.323125
H        2.566359    3.231808    0.758906
C        4.657322    5.009544    0.546562
H        5.501407    3.145026   -0.109359
H        4.913314    3.119640    1.546522
C        2.983967    5.007448   -1.322725
H        3.663398    3.115031   -2.086436
H        1.960787    3.122007   -1.617756
C        4.322379    5.561552   -0.837541
H        5.625434    5.392650    0.893083
H        3.902270    5.357442    1.267776
H        2.754721    5.376314   -2.329273
H        2.181977    5.375564   -0.667396
H        4.297362    6.658348   -0.819306
H        5.116921    5.275008   -1.543235
Mg       -0.419374   -2.027587   -0.258569
N        0.040525   -3.606544    1.007686
N       -1.616263   -3.248650   -1.450197
C       -0.682682   -4.715308    1.075703
C        1.226130   -3.539693    1.812255
C       -2.057202   -4.436205   -1.044017
C       -1.922969   -2.851037   -2.794072
C       -1.712366   -5.050984    0.174358
C       -0.385383   -5.743160    2.150120
C        2.438804   -4.014167    1.269908
C        1.186982   -3.001149    3.113127
C       -2.989196   -5.241557   -1.931222
C       -3.170680   -2.282641   -3.120825
C       -0.934822   -3.029118   -3.788793
H       -2.214078   -5.990683    0.375640
H        0.630259   -6.137920    2.039582
H       -1.090123   -6.575801    2.104777
H       -0.439056   -5.288083    3.144875
C        3.590017   -3.972575    2.058872
C        2.527903   -4.586389   -0.139449
C        2.359669   -2.992740    3.870112
C       -0.083633   -2.401822    3.693719
H       -3.971103   -4.761892   -1.997749
H       -3.126751   -6.250084   -1.536675
H       -2.599619   -5.313149   -2.951384
C       -3.427152   -1.948395   -4.452663
C       -4.242123   -2.002347   -2.075146
C       -1.247445   -2.702334   -5.108889
C        0.446871   -3.576073   -3.444517
H        4.528599   -4.346928    1.653871
C        3.554086   -3.482229    3.357596
H        1.524215   -4.566032   -0.577783
C        3.436234   -3.728054   -1.028268
C        2.994062   -6.047604   -0.134411
H        2.335099   -2.598708    4.884350
H       -0.909762   -2.654153    3.021307
C       -0.435390   -2.955820    5.078863
C        0.025643   -0.872809    3.738211
H       -4.387638   -1.510374   -4.716829
C       -2.486490   -2.172853   -5.446878
H       -3.943657   -2.494798   -1.143300
C       -4.336987   -0.499467   -1.792023
C       -5.622661   -2.541607   -2.473183
H       -0.505637   -2.850325   -5.888769
H        0.689123   -3.243999   -2.427038
C        0.470628   -5.110212   -3.435439
C        1.548599   -3.031482   -4.358388
H        4.453691   -3.482122    3.968836
H        3.052811   -2.703270   -1.104145
H        3.494516   -4.150154   -2.040011
H        4.457860   -3.680925   -0.629163
H        4.014176   -6.143322    0.256945
H        2.988859   -6.453628   -1.153256
H        2.339646   -6.675287    0.481215
H       -0.514999   -4.049563    5.074912
H       -1.395958   -2.542577    5.409260
H        0.315495   -2.679264    5.828819
H        0.817459   -0.559080    4.431941
H       -0.916039   -0.429358    4.077813
H        0.261113   -0.463647    2.746801
H       -2.710964   -1.922554   -6.480927
H       -3.385994   -0.108992   -1.410550
H       -5.113428   -0.280212   -1.050054
H       -4.575965    0.062821   -2.704003
H       -6.042122   -1.986136   -3.320190
H       -6.323136   -2.436451   -1.636211
H       -5.588111   -3.598998   -2.757954
H       -0.213335   -5.523435   -2.686544
H        1.479245   -5.475379   -3.202256
H        0.186363   -5.507014   -4.418323
H        1.480328   -3.439557   -5.374120
H        2.531801   -3.310777   -3.963960
H        1.509682   -1.937623   -4.423103
H        1.171811   -1.123604   -0.758915
201
4b.log
Pt       12.552287    3.456191    3.324838
Mg       14.172495    5.440288    2.800743
Mg       10.880824    4.766934    1.788200
P       12.561997    1.435205    4.610838
N       16.068425    5.196498    1.974262
C       16.769994    6.214291    1.490755
C       16.469286    7.571708    1.712077
H       17.158272    8.275760    1.259104
C       15.527938    8.135398    2.592877
N       14.528757    7.469779    3.164309
C       18.038581    5.952573    0.700708
H       18.842162    5.611350    1.363042
H       18.374061    6.860293    0.194460
H       17.885403    5.163787   -0.041798
C       15.726338    9.610024    2.892598
H       14.888231   10.206575    2.519748
H       16.644974    9.979869    2.433587
H       15.780195    9.781864    3.972639
C       16.707512    3.911680    1.945755
C       17.656337    3.606854    2.947980
C       18.335831    2.392074    2.882481
H       19.078888    2.153144    3.641026
C       18.077912    1.475449    1.870153
H       18.623962    0.535862    1.829700
C       17.108480    1.763741    0.922680
H       16.894012    1.039692    0.138965
C       16.411453    2.975772    0.939464
C       17.930125    4.550597    4.113546
H       17.461676    5.515596    3.892472
C       17.279495    4.007086    5.393043
H       16.198095    3.874045    5.261268
H       17.442287    4.694002    6.233711
H       17.707842    3.033736    5.666859
C       19.424187    4.810296    4.337823
H       19.953205    3.903756    4.654822
H       19.562324    5.562102    5.123750
H       19.910761    5.179714    3.427846
C       15.374179    3.236973   -0.139891
H       14.968303    4.242476    0.014892
C       15.991805    3.202414   -1.543387
H       16.808183    3.928124   -1.643228
H       15.230566    3.438559   -2.294968
H       16.398358    2.210903   -1.777826
C       14.209621    2.245809   -0.025982
H       14.552011    1.212057   -0.171535
H       13.450492    2.463456   -0.786202
H       13.735791    2.316790    0.962202
C       13.743816    8.175792    4.135824
C       12.698884    9.036571    3.735653
C       11.990411    9.732820    4.716529
H       11.184734   10.401116    4.418525
C       12.303826    9.604783    6.063675
H       11.752859   10.170630    6.810970
C       13.316667    8.737130    6.447247
H       13.551615    8.624223    7.503762
C       14.034733    7.998352    5.504494
C       12.313863    9.224731    2.273253
H       13.093087    8.763968    1.656533
C       12.201154   10.700061    1.866585
H       12.045289   10.780598    0.784330
H       13.100191   11.271014    2.123581
H       11.349871   11.188165    2.355454
C       10.998067    8.504009    1.963782
H       11.071913    7.435497    2.198853
H       10.726079    8.601704    0.906357
H       10.172417    8.911363    2.561652
C       15.114886    7.039067    5.988460
H       15.488446    6.482687    5.121091
C       14.549222    6.017997    6.983749
H       14.176107    6.504146    7.893397
H       15.326126    5.304746    7.283653
H       13.723469    5.451863    6.536851
C       16.309256    7.794381    6.583853
H       16.747588    8.484658    5.853528
H       17.092079    7.092534    6.897158
H       16.011499    8.379262    7.462941
N        8.959423    5.308359    2.388464
C        8.203897    6.152847    1.697618
C        8.482666    6.586463    0.387565
H        7.762342    7.279071   -0.032518
C        9.447854    6.104618   -0.515967
N       10.469442    5.317386   -0.190988
C        6.912218    6.675880    2.297744
H        6.209829    5.857288    2.487437
H        6.434780    7.397657    1.632097
H        7.101549    7.157160    3.263192
C        9.243522    6.530538   -1.959200
H       10.030576    7.221156   -2.277902
H        8.280215    7.028874   -2.083029
H        9.282620    5.669900   -2.634023
C        8.368646    4.741700    3.567525
C        7.610885    3.559243    3.440362
C        6.971290    3.045275    4.569833
H        6.372003    2.141012    4.478981
C        7.070447    3.677970    5.801460
H        6.542708    3.281654    6.665869
C        7.855783    4.816927    5.923469
H        7.948439    5.299829    6.894275
C        8.520385    5.361148    4.823082
C        7.456691    2.836421    2.108160
H        7.976925    3.422667    1.343210
C        8.117435    1.453155    2.157270
H        9.188826    1.541385    2.375311
H        8.003071    0.936384    1.195311
H        7.664269    0.820558    2.931645
C        5.988827    2.726976    1.678294
H        5.407204    2.115227    2.378521
H        5.914453    2.260433    0.688448
H        5.514380    3.713399    1.621562
C        9.408953    6.580183    5.008705
H        9.656432    6.968169    4.015235
C        8.730111    7.712703    5.786596
H        7.777437    8.008131    5.330560
H        9.386871    8.590329    5.810388
H        8.527975    7.427819    6.826147
C       10.723491    6.171336    5.684345
H       10.535021    5.783885    6.695455
H       11.396652    7.030422    5.770936
H       11.236803    5.388741    5.109087
C       11.259526    4.795616   -1.268385
C       12.263749    5.574477   -1.879012
C       12.964849    5.035262   -2.959863
H       13.740094    5.627704   -3.441636
C       12.685090    3.764042   -3.439838
H       13.229166    3.368613   -4.294227
C       11.717985    2.992236   -2.808908
H       11.522067    1.987694   -3.173741
C       11.007453    3.477731   -1.710248
C       12.619868    6.974995   -1.395925
H       11.839220    7.303281   -0.701020
C       12.700500    8.000916   -2.534351
H       13.561395    7.811517   -3.186147
H       12.820389    9.010002   -2.122857
H       11.803537    7.993883   -3.163482
C       13.942544    6.958037   -0.623429
H       14.765717    6.592832   -1.251276
H       13.879684    6.293681    0.246274
H       14.210671    7.958853   -0.265667
C        9.967516    2.597801   -1.024541
H        9.941668    2.880237    0.035758
C       10.318416    1.107937   -1.075478
H       10.217360    0.695560   -2.086710
H        9.638831    0.543366   -0.427574
H       11.343097    0.925757   -0.730157
C        8.560279    2.833794   -1.589033
H        8.227353    3.865601   -1.433623
H        7.834770    2.172250   -1.098221
H        8.535965    2.622036   -2.665549
C       14.255990    0.846553    5.166566
H       14.762640    1.792687    5.412569
C       15.052864    0.209469    4.014686
H       15.067024    0.881688    3.145666
H       14.559277   -0.720069    3.697966
C       16.485804   -0.129162    4.435290
H       17.011653   -0.600590    3.596164
H       17.024187    0.803202    4.652774
C       16.516380   -1.029328    5.668498
H       17.551766   -1.241425    5.963061
H       16.050020   -1.997576    5.430973
C       15.757339   -0.371581    6.818602
H       16.272119    0.558233    7.104740
H       15.757518   -1.017844    7.705333
C       14.313821   -0.043752    6.423606
H       13.772011   -0.982781    6.249459
H       13.824703    0.448733    7.270798
C       11.662968    0.018587    3.794660
H       10.630562    0.401412    3.787772
C       12.031837   -0.187099    2.314249
H       13.064470   -0.548475    2.221437
H       11.986008    0.774589    1.789514
C       11.088828   -1.197866    1.652058
H       10.071181   -0.778755    1.629732
H       11.385966   -1.353711    0.607114
C       11.062399   -2.529791    2.403721
H       10.356642   -3.222800    1.929254
H       12.055357   -3.000326    2.344793
C       10.694824   -2.318653    3.873125
H       10.710105   -3.272927    4.414375
H        9.665921   -1.933576    3.938446
C       11.646417   -1.322708    4.544379
H       12.657502   -1.753829    4.551133
H       11.354776   -1.181043    5.593151
C       11.670236    1.599308    6.234937
H       11.836977    0.665301    6.790177
C       10.149430    1.777570    6.115756
H        9.920536    2.701698    5.565502
H        9.698426    0.952707    5.550062
C        9.516274    1.826669    7.510779
H        8.431484    1.950153    7.418552
H        9.684333    0.862319    8.015008
C       10.107868    2.950633    8.362194
H        9.667851    2.941571    9.367493
H        9.842696    3.915313    7.906281
C       11.631345    2.837692    8.447756
H       12.048007    3.692946    8.995225
H       11.897574    1.936312    9.021136
C       12.264428    2.756985    7.056031
H       13.354386    2.659494    7.148709
H       12.085479    3.693657    6.511837
H       13.894958    3.991631    4.148476
H       11.204870    2.937534    2.501570
201
4c.log
Zn       -1.538649    1.344250    0.222113
N       -3.190285    1.476341    1.397602
C       -4.311358    2.062167    0.985764
C       -4.504196    2.633303   -0.282613
H       -5.509811    2.981608   -0.488675
C       -5.500863    2.157887    1.923343
H       -5.906225    1.167252    2.150278
H       -6.294054    2.761922    1.478973
H       -5.211010    2.607135    2.878387
C       -3.140821    1.056244    2.769260
C       -3.714651   -0.170077    3.165011
C       -3.686850   -0.516452    4.517384
H       -4.125824   -1.460538    4.834138
C       -3.131099    0.328454    5.469356
H       -3.138188    0.050206    6.520420
C       -2.556815    1.525670    5.065121
H       -2.110251    2.181625    5.809518
C       -2.530351    1.899806    3.720063
C       -4.362551   -1.125955    2.171425
H       -4.468329   -0.600648    1.216403
C       -3.466388   -2.342873    1.925995
H       -2.490747   -2.041916    1.527901
H       -3.925334   -3.035572    1.211059
H       -3.288503   -2.896496    2.857593
C       -5.757074   -1.591469    2.612098
H       -5.703722   -2.246996    3.489346
H       -6.232558   -2.163957    1.806826
H       -6.415169   -0.753373    2.867141
C       -1.857750    3.210219    3.332073
H       -1.811000    3.255310    2.238934
C       -2.675100    4.419924    3.801968
H       -3.685168    4.408898    3.375752
H       -2.190914    5.355820    3.496084
H       -2.770821    4.432796    4.894866
C       -0.417693    3.276986    3.855102
H       -0.382952    3.280594    4.951255
H        0.074487    4.191964    3.505559
H        0.166173    2.419786    3.499877
N       -2.254215    2.658176   -1.159263
C       -3.537756    2.978657   -1.241778
C       -4.030859    3.829959   -2.395731
H       -3.667397    3.438939   -3.350916
H       -3.657369    4.856101   -2.312356
H       -5.122448    3.860252   -2.415533
C       -1.351200    3.399531   -1.990511
C       -0.942348    4.680769   -1.557361
C       -0.120335    5.438442   -2.389530
H        0.191268    6.432012   -2.072201
C        0.313595    4.947004   -3.614775
H        0.947668    5.555311   -4.255706
C       -0.061531    3.671719   -4.008923
H        0.287664    3.282090   -4.963186
C       -0.895993    2.880240   -3.214312
C       -1.360938    5.252325   -0.207100
H       -2.086429    4.567932    0.244298
C       -0.157764    5.333977    0.740931
H        0.313738    4.351050    0.866874
H       -0.469814    5.695899    1.728991
H        0.600529    6.028433    0.357122
C       -2.039910    6.621749   -0.330311
H       -1.353489    7.379779   -0.726166
H       -2.379951    6.965443    0.653865
H       -2.912003    6.582596   -0.992743
C       -1.285448    1.496664   -3.706596
H       -1.979912    1.060840   -2.980312
C       -1.999537    1.548597   -5.063008
H       -2.890110    2.187781   -5.029804
H       -2.313429    0.541739   -5.359639
H       -1.340640    1.939368   -5.848256
C       -0.055245    0.585038   -3.773280
H        0.687258    0.971681   -4.485159
H       -0.345726   -0.421748   -4.093541
H        0.422303    0.506747   -2.788621
Pd        0.723214    0.279381   -0.032521
H        0.145684    1.703214    0.635716
P        3.079657    0.959842    0.042889
C        4.195211    0.094371   -1.193984
C        3.486057   -0.141766   -2.542910
C        5.598176    0.676442   -1.450974
H        4.327710   -0.897037   -0.727721
C        4.320368   -1.022170   -3.480091
H        3.290888    0.824408   -3.031523
H        2.506992   -0.602614   -2.372506
C        6.426406   -0.239328   -2.358010
H        5.501420    1.653209   -1.944407
H        6.136513    0.848886   -0.515362
C        5.726989   -0.465562   -3.697253
H        3.800611   -1.133314   -4.440139
H        4.398631   -2.031463   -3.047881
H        7.422154    0.195134   -2.511935
H        6.577538   -1.207285   -1.856120
H        6.313567   -1.143675   -4.329392
H        5.662021    0.492155   -4.235021
C        3.736843    0.424835    1.714940
C        5.259030    0.259821    1.885098
C        3.130757    1.308734    2.822995
H        3.294354   -0.577852    1.835705
C        5.631533   -0.188302    3.302574
H        5.778055    1.201717    1.670012
H        5.634646   -0.479789    1.167317
C        3.539272    0.840544    4.221815
H        3.455087    2.351324    2.699556
H        2.038147    1.309224    2.728722
C        5.058924    0.754023    4.361051
H        6.723678   -0.250802    3.390670
H        5.238253   -1.199592    3.473640
H        3.116433    1.518342    4.974858
H        3.111275   -0.153689    4.408451
H        5.332517    0.410282    5.366405
H        5.498490    1.755818    4.238674
C        3.382884    2.806289   -0.071932
C        4.733467    3.374064    0.406637
C        3.038878    3.324231   -1.482492
H        2.608311    3.204293    0.603644
C        4.763415    4.903280    0.325283
H        5.553008    2.977993   -0.203796
H        4.934695    3.069386    1.437780
C        3.128270    4.851183   -1.571702
H        3.735531    2.892416   -2.215095
H        2.030668    2.995009   -1.769913
C        4.479302    5.381344   -1.096507
H        5.737136    5.271222    0.672431
H        4.005698    5.320073    1.006147
H        2.929233    5.166800   -2.602380
H        2.332866    5.290466   -0.954235
H        4.497745    6.477236   -1.146650
H        5.274886    5.020353   -1.765962
Zn       -0.391853   -1.980468   -0.233500
N        0.013232   -3.457450    1.117362
N       -1.625606   -3.152283   -1.335791
C       -0.733470   -4.544682    1.236058
C        1.217004   -3.399312    1.893246
C       -2.095256   -4.313178   -0.885008
C       -1.939134   -2.800162   -2.691491
C       -1.770421   -4.891553    0.352804
C       -0.455579   -5.532365    2.352324
C        2.400154   -3.932215    1.341588
C        1.216722   -2.838187    3.184258
C       -3.044447   -5.128892   -1.744154
C       -3.185573   -2.231557   -3.019825
C       -0.977414   -3.053892   -3.694691
H       -2.296911   -5.808720    0.589925
H        0.549801   -5.956017    2.258125
H       -1.180628   -6.348695    2.341362
H       -0.498241   -5.035165    3.327222
C        3.569063   -3.903721    2.104990
C        2.434302   -4.570368   -0.041254
C        2.404800   -2.845180    3.916681
C       -0.033335   -2.210876    3.777042
H       -4.016142   -4.632904   -1.830234
H       -3.202282   -6.117835   -1.309623
H       -2.656406   -5.249938   -2.759847
C       -3.462131   -1.954683   -4.360774
C       -4.239801   -1.904235   -1.970817
C       -1.311878   -2.785149   -5.022607
C        0.395924   -3.623785   -3.353872
H        4.486174   -4.321551    1.693346
C        3.574768   -3.377876    3.390069
H        1.422663   -4.528845   -0.458128
C        3.354236   -3.793787   -0.989165
C        2.842375   -6.047657    0.024000
H        2.411606   -2.433264    4.923901
H       -0.881637   -2.499249    3.148781
C       -0.332510   -2.686099    5.202969
C        0.071388   -0.683393    3.730047
H       -4.420692   -1.514071   -4.626997
C       -2.545918   -2.244285   -5.360781
H       -3.938633   -2.372870   -1.027820
C       -4.308446   -0.394372   -1.728259
C       -5.632985   -2.432979   -2.339221
H       -0.591705   -2.989697   -5.809772
H        0.678195   -3.230570   -2.369381
C        0.371574   -5.154875   -3.247403
C        1.485045   -3.182742   -4.336334
H        4.486520   -3.390278    3.982864
H        3.005327   -2.761492   -1.108067
H        3.374576   -4.266285   -1.979747
H        4.385551   -3.764077   -0.613859
H        3.866957   -6.165726    0.397106
H        2.796696   -6.500627   -0.973837
H        2.178796   -6.618859    0.683176
H       -0.392523   -3.779341    5.267640
H       -1.289835   -2.268662    5.537081
H        0.434375   -2.352049    5.912262
H        0.894407   -0.331118    4.366198
H       -0.854050   -0.224735    4.089132
H        0.254116   -0.332346    2.706062
H       -2.786657   -2.039595   -6.401271
H       -3.353707   -0.009116   -1.353932
H       -5.083692   -0.146764   -0.994082
H       -4.542858    0.145731   -2.655269
H       -6.058418   -1.886085   -3.188893
H       -6.318657   -2.302858   -1.493582
H       -5.619014   -3.495604   -2.606155
H       -0.288338   -5.499766   -2.444507
H        1.378188   -5.539083   -3.037387
H        0.030662   -5.601423   -4.190218
H        1.370732   -3.658368   -5.318039
H        2.470647   -3.468544   -3.952705
H        1.480731   -2.095632   -4.478192
H        1.112511   -1.204433   -0.690241
201
4d.log
Pt       12.550694    3.498801    3.273360
Zn       14.046281    5.442253    2.801282
Zn       10.974947    4.755120    1.784555
P       12.574898    1.490860    4.549128
N       15.903188    5.168894    1.977384
C       16.620705    6.178079    1.500921
C       16.336304    7.532654    1.734632
H       17.024309    8.239075    1.284533
C       15.400297    8.083823    2.624293
N       14.398491    7.415369    3.189108
C       17.874577    5.903167    0.691531
H       18.661523    5.467181    1.315518
H       18.256323    6.824826    0.246866
H       17.669813    5.181991   -0.105953
C       15.600035    9.557750    2.930847
H       14.797378   10.161474    2.496076
H       16.550551    9.907630    2.523674
H       15.590269    9.744674    4.008671
C       16.559125    3.893738    1.991053
C       17.468751    3.623266    3.038009
C       18.217959    2.449139    2.988849
H       18.941120    2.243720    3.776598
C       18.057000    1.533922    1.955790
H       18.655299    0.626204    1.929468
C       17.111266    1.778753    0.972500
H       16.967724    1.051689    0.175620
C       16.353503    2.953835    0.967288
C       17.654405    4.567127    4.221036
H       17.046650    5.460491    4.044921
C       17.145687    3.910195    5.511302
H       16.076008    3.677903    5.435743
H       17.290972    4.577200    6.370388
H       17.682539    2.975682    5.720567
C       19.107869    5.027573    4.385326
H       19.775607    4.188087    4.613678
H       19.187080    5.747834    5.208558
H       19.480339    5.514677    3.477117
C       15.343088    3.171052   -0.145593
H       14.928675    4.179408   -0.038344
C       15.983913    3.074819   -1.535605
H       16.817361    3.778958   -1.647883
H       15.240095    3.301013   -2.306857
H       16.372360    2.067926   -1.731652
C       14.183367    2.177569   -0.006804
H       14.541450    1.140605   -0.073316
H       13.448423    2.338971   -0.802485
H       13.677428    2.306892    0.959231
C       13.623579    8.124217    4.166536
C       12.607309    9.016771    3.768386
C       11.929702    9.738765    4.753555
H       11.143424   10.431577    4.460506
C       12.257931    9.612029    6.096695
H       11.735781   10.201874    6.846194
C       13.247985    8.715369    6.476854
H       13.489016    8.604773    7.531310
C       13.924160    7.940951    5.532656
C       12.233985    9.226843    2.305950
H       13.017938    8.775482    1.688445
C       12.126403   10.709269    1.923360
H       12.002417   10.807961    0.838575
H       13.013424   11.281096    2.218185
H       11.257202   11.184081    2.393558
C       10.924138    8.510659    1.967629
H       11.001646    7.434331    2.156065
H       10.657657    8.650777    0.913490
H       10.094380    8.895107    2.575845
C       14.983490    6.946461    5.991297
H       15.114233    6.208810    5.192132
C       14.558437    6.173943    7.245246
H       14.531239    6.813678    8.135621
H       15.271100    5.365746    7.447019
H       13.565997    5.726070    7.114366
C       16.337706    7.636010    6.202440
H       16.710694    8.080426    5.272288
H       17.088833    6.917726    6.554411
H       16.255674    8.433167    6.952211
N        9.090112    5.298444    2.411881
C        8.327031    6.135707    1.722481
C        8.597937    6.560575    0.411868
H        7.876824    7.248517   -0.013782
C        9.561106    6.067498   -0.482448
N       10.587389    5.288763   -0.149910
C        7.036255    6.658145    2.325533
H        6.332790    5.842063    2.520213
H        6.558823    7.377519    1.657086
H        7.228330    7.144684    3.287678
C        9.350290    6.472723   -1.931117
H       10.125489    7.171371   -2.259900
H        8.379495    6.956337   -2.055169
H        9.397505    5.606635   -2.597613
C        8.484742    4.708513    3.571355
C        7.729686    3.529057    3.408950
C        7.069110    2.995252    4.517265
H        6.473011    2.091976    4.399210
C        7.136720    3.611279    5.759204
H        6.593016    3.198828    6.606081
C        7.904044    4.758953    5.912054
H        7.963923    5.234890    6.888815
C        8.590225    5.321021    4.834192
C        7.579168    2.842611    2.057567
H        8.124148    3.434667    1.315469
C        8.204406    1.443876    2.078144
H        9.276649    1.505547    2.297091
H        8.080429    0.950074    1.105578
H        7.737100    0.804666    2.838712
C        6.114192    2.780108    1.607621
H        5.509424    2.167326    2.287066
H        6.040923    2.338447    0.606350
H        5.664503    3.778787    1.567587
C        9.445401    6.558007    5.044459
H        9.685335    6.970296    4.059322
C        8.739327    7.656507    5.846270
H        7.772269    7.928132    5.405717
H        9.368428    8.553848    5.875159
H        8.558688    7.351404    6.884106
C       10.768308    6.168025    5.709979
H       10.588702    5.743968    6.707660
H       11.412357    7.043482    5.824760
H       11.304986    5.421425    5.109757
C       11.377708    4.773747   -1.231417
C       12.358933    5.574268   -1.850364
C       13.053293    5.053744   -2.944639
H       13.814023    5.660708   -3.431070
C       12.778789    3.786031   -3.436553
H       13.314905    3.406331   -4.303147
C       11.822469    2.999810   -2.807075
H       11.625608    2.001190   -3.187175
C       11.123186    3.463423   -1.691725
C       12.683789    6.985119   -1.376234
H       11.894285    7.303401   -0.686846
C       12.748168    8.002457   -2.523877
H       13.624008    7.834165   -3.161491
H       12.832425    9.017909   -2.119371
H       11.861417    7.964113   -3.166418
C       14.000213    7.004435   -0.596685
H       14.833506    6.645784   -1.215711
H       13.945116    6.359608    0.286548
H       14.245825    8.018259   -0.260077
C       10.086585    2.571632   -1.016380
H       10.082050    2.823639    0.051423
C       10.420408    1.080337   -1.121397
H       10.296223    0.702091   -2.143443
H        9.745096    0.503023   -0.480271
H       11.448563    0.873958   -0.801192
C        8.674324    2.832156   -1.559350
H        8.338592    3.854497   -1.355895
H        7.952960    2.147514   -1.095061
H        8.643211    2.668281   -2.644140
C       14.271392    0.853669    5.051606
H       14.827967    1.782416    5.245645
C       14.993759    0.142237    3.893683
H       15.017838    0.791201    3.007583
H       14.439717   -0.765172    3.617476
C       16.418206   -0.269614    4.276168
H       16.887543   -0.787068    3.430244
H       17.014889    0.633204    4.457328
C       16.439465   -1.141607    5.528792
H       17.469784   -1.413664    5.789537
H       15.901286   -2.082563    5.337954
C       15.772478   -0.400783    6.684750
H       16.355838    0.503199    6.917065
H       15.768399   -1.015831    7.593341
C       14.336290    0.003621    6.337687
H       13.732206   -0.905920    6.223890
H       13.918462    0.553962    7.186885
C       11.614717    0.088150    3.778228
H       10.591433    0.493185    3.799300
C       11.934171   -0.151613    2.290782
H       12.964003   -0.510801    2.170225
H       11.869122    0.797924    1.745899
C       10.976601   -1.179643    1.676559
H        9.958756   -0.762474    1.660739
H       11.255769   -1.363314    0.631386
C       10.960904   -2.490797    2.463367
H       10.245165   -3.193513    2.019305
H       11.951212   -2.966591    2.401715
C       10.617953   -2.235893    3.931154
H       10.630101   -3.174574    4.498937
H        9.595282   -1.835486    4.001686
C       11.594843   -1.236498    4.558477
H       12.598641   -1.683331    4.556247
H       11.325750   -1.065487    5.608809
C       11.750355    1.690957    6.202905
H       11.928442    0.759649    6.757904
C       10.228933    1.885643    6.147281
H        9.986744    2.810141    5.604852
H        9.744802    1.064696    5.603785
C        9.658978    1.942254    7.569241
H        8.572737    2.079583    7.525308
H        9.836661    0.975007    8.064636
C       10.300196    3.057676    8.395823
H        9.910034    3.045575    9.421388
H       10.017820    4.026271    7.959960
C       11.825789    2.936693    8.408056
H       12.272437    3.791426    8.932523
H       12.114111    2.036072    8.971924
C       12.394182    2.846392    6.988999
H       13.486326    2.737905    7.032694
H       12.202800    3.782045    6.448263
H       13.913507    3.996372    4.076438
H       11.182012    2.977669    2.497504
151
5a-monomer.log
Pt       -2.299463    9.897458    6.635549
Mg        0.146756    9.664932    5.776112
N        1.654854   10.955226    5.397474
C        2.919359   10.564753    5.301533
C        3.342920    9.220226    5.330524
H        4.414168    9.072410    5.253036
C        4.002578   11.604411    5.103501
H        3.940604   12.026757    4.093314
H        4.995253   11.168653    5.233007
H        3.881727   12.437279    5.802766
C        1.313746   12.335839    5.217537
C        1.154339   12.839816    3.908888
C        0.760042   14.167216    3.747605
H        0.629359   14.569333    2.745426
C        0.524210   14.985933    4.845302
H        0.221852   16.020116    4.700765
C        0.666966   14.472800    6.125909
H        0.471006   15.113245    6.983354
C        1.050968   13.146434    6.338669
C        1.341830   11.951820    2.684770
H        1.899874   11.060034    2.989731
C       -0.020585   11.478418    2.158954
H       -0.593523   10.954760    2.934563
H        0.104994   10.796737    1.308421
H       -0.625800   12.330835    1.826744
C        2.144617   12.631104    1.569995
H        1.599877   13.474466    1.130008
H        2.347473   11.918262    0.762566
H        3.104733   13.010117    1.939230
C        1.179073   12.631555    7.766131
H        1.364953   11.552138    7.720361
C        2.376668   13.269987    8.482065
H        3.315992   13.071441    7.953116
H        2.471813   12.874324    9.500095
H        2.256904   14.358016    8.553841
C       -0.110656   12.847188    8.569168
H       -0.312979   13.913930    8.725102
H       -0.024206   12.377942    9.556996
H       -0.975901   12.406531    8.060851
N        1.252203    8.001417    5.466222
C        2.573312    8.038330    5.344088
C        3.336468    6.742085    5.168566
H        3.111353    6.304389    4.188727
H        4.413846    6.905843    5.233889
H        3.039495    6.003584    5.919271
C        0.564962    6.745726    5.376578
C        0.181489    6.256943    4.110484
C       -0.504494    5.044281    4.040931
H       -0.802619    4.654077    3.069779
C       -0.822027    4.331245    5.189789
H       -1.350008    3.382897    5.116893
C       -0.475404    4.843945    6.431804
H       -0.751300    4.298631    7.331997
C        0.210918    6.054027    6.552115
C        0.441933    7.044073    2.832712
H        1.125535    7.866826    3.071514
C       -0.866786    7.663527    2.320691
H       -1.337213    8.297904    3.082613
H       -0.686164    8.275911    1.428535
H       -1.589457    6.881350    2.055775
C        1.105434    6.198592    1.739828
H        0.444968    5.395894    1.391410
H        1.348719    6.822498    0.872087
H        2.032899    5.735434    2.096080
C        0.545500    6.580365    7.941391
H        1.014115    7.564600    7.825613
C        1.553750    5.674199    8.659890
H        2.486432    5.574558    8.092688
H        1.800978    6.082928    9.646645
H        1.143181    4.667829    8.807569
C       -0.719879    6.762444    8.790486
H       -1.208513    5.802422    8.997172
H       -0.467823    7.226053    9.752768
H       -1.449348    7.406421    8.285443
Mg       -4.732982    9.623750    7.520899
N       -6.176101   10.929796    8.059561
C       -7.421213   10.561162    8.325579
C       -7.870727    9.223862    8.320907
H       -8.929330    9.090702    8.513566
C       -8.450321   11.618675    8.663911
H       -8.100392   12.246559    9.489978
H       -9.405587   11.168820    8.940912
H       -8.611103   12.283534    7.808083
C       -5.781905   12.302692    8.180727
C       -5.137044   12.723094    9.362164
C       -4.705747   14.047575    9.452765
H       -4.217261   14.388045   10.363645
C       -4.882286   14.935626    8.400739
H       -4.538159   15.963135    8.488147
C       -5.490152   14.499560    7.231018
H       -5.607695   15.192513    6.400406
C       -5.945966   13.187731    7.095955
C       -4.898257   11.782464   10.537086
H       -5.207607   10.774516   10.234113
C       -3.413783   11.716168   10.919765
H       -2.793187   11.432202   10.061723
H       -3.258762   10.975622   11.714052
H       -3.051671   12.682177   11.291990
C       -5.755537   12.173287   11.747668
H       -5.497794   13.177824   12.104970
H       -5.596932   11.471169   12.574883
H       -6.823509   12.170153   11.500744
C       -6.556824   12.743949    5.773546
H       -6.965667   11.736240    5.908957
C       -7.706840   13.654057    5.324509
H       -8.480838   13.744886    6.095434
H       -8.175139   13.254446    4.417669
H       -7.351600   14.664907    5.092117
C       -5.479155   12.665042    4.682611
H       -5.049901   13.655823    4.488617
H       -5.906958   12.293001    3.743579
H       -4.658378   11.999691    4.974035
N       -5.820766    7.979264    7.965943
C       -7.126005    8.032640    8.207178
C       -7.890822    6.743909    8.427989
H       -7.619152    6.301829    9.393956
H       -8.968244    6.920522    8.422044
H       -7.643937    6.004051    7.660265
C       -5.135932    6.722673    8.051083
C       -4.750020    6.234439    9.318593
C       -4.059388    5.025360    9.386453
H       -3.758817    4.633867   10.355803
C       -3.739894    4.313931    8.235904
H       -3.207414    3.368086    8.308391
C       -4.092776    4.823058    6.995182
H       -3.820001    4.276742    6.094696
C       -4.785488    6.030568    6.876294
C       -5.015624    7.027627   10.592597
H       -5.798151    7.764734   10.382715
C       -3.755856    7.804634   11.002295
H       -3.408450    8.467216   10.199327
H       -3.948985    8.417636   11.892113
H       -2.933677    7.115432   11.233515
C       -5.512520    6.156583   11.751354
H       -4.738407    5.465625   12.104940
H       -5.797645    6.786984   12.601278
H       -6.385686    5.560387   11.461527
C       -5.141032    6.546386    5.488700
H       -5.596308    7.537324    5.603018
C       -6.181274    5.646355    4.809294
H       -7.098570    5.569891    5.404784
H       -6.449399    6.044797    3.823770
H       -5.789814    4.631743    4.666170
C       -3.894945    6.702750    4.607170
H       -3.423024    5.734789    4.399079
H       -4.164177    7.158835    3.646169
H       -3.145043    7.342898    5.087226
H       -0.859778    9.898396    7.454764
H       -3.750387    9.902271    5.826111
H       -2.892917    9.867535    8.182595
H       -1.688814    9.950004    5.088702
164
5a_NMe3-monomer.log
Pt        4.007325    3.249005    7.746942
H        3.297667    4.370151    6.721620
H        5.031541    2.472760    6.638153
H        4.640900    2.143624    8.794839
H        3.016169    3.977759    8.830462
Mg        4.274674    3.562568    5.160488
Mg        3.922801    2.985161   10.502373
N        5.304049    4.854164    3.983616
C        5.281120    4.797692    2.656899
C        4.514724    3.884052    1.907361
H        4.613444    3.973281    0.831616
C        3.609707    2.895865    2.345777
N        3.362498    2.611271    3.618083
C        6.128087    5.769392    1.861194
H        5.903186    6.803579    2.140720
H        5.966787    5.649599    0.788313
H        7.191030    5.610309    2.075486
C        2.889921    2.122672    1.260046
H        3.172243    1.064549    1.292538
H        3.127013    2.516474    0.270005
H        1.805923    2.163449    1.408539
C        6.063829    5.885313    4.628602
C        5.423478    7.088713    4.989352
C        6.171043    8.076204    5.634147
H        5.690556    9.013866    5.907966
C        7.512467    7.883747    5.935413
H        8.077524    8.664099    6.439208
C        8.122191    6.681322    5.603757
H        9.167435    6.523552    5.862021
C        7.417610    5.666378    4.954755
C        3.949671    7.343596    4.699337
H        3.537781    6.442817    4.229949
C        3.158740    7.596652    5.989844
H        3.274282    6.768013    6.698259
H        2.090497    7.705994    5.766111
H        3.488636    8.519044    6.484503
C        3.760511    8.503039    3.712776
H        2.696730    8.648571    3.491522
H        4.279884    8.317176    2.765712
H        4.147222    9.442124    4.127029
C        8.113243    4.344478    4.659566
H        7.449855    3.748424    4.022685
C        9.433506    4.531426    3.902679
H        9.858569    3.557377    3.634574
H       10.177339    5.057562    4.512560
H        9.293721    5.106738    2.980107
C        8.341533    3.557948    5.958843
H        8.815752    2.591638    5.747072
H        7.398157    3.368629    6.485136
H        8.997546    4.115470    6.639506
C        2.389542    1.606231    3.936007
C        2.769126    0.249655    4.000755
C        1.800866   -0.700753    4.326674
H        2.081996   -1.750501    4.381445
C        0.489224   -0.332058    4.594282
H       -0.252251   -1.086854    4.844356
C        0.136275    1.009784    4.559992
H       -0.888549    1.299309    4.785685
C        1.071179    1.998037    4.244238
C        4.207014   -0.198842    3.776151
H        4.773482    0.656723    3.391615
C        4.318145   -1.328327    2.744956
H        3.839063   -2.247884    3.101224
H        5.371238   -1.561657    2.550258
H        3.848710   -1.057756    1.792006
C        4.847251   -0.619913    5.107199
H        4.816237    0.192980    5.842207
H        5.894675   -0.909620    4.956900
H        4.317141   -1.479094    5.537565
C        0.635401    3.457451    4.244760
H        1.514362    4.072823    4.019297
C        0.109962    3.884279    5.622117
H       -0.802928    3.335982    5.887083
H       -0.134448    4.953610    5.621531
H        0.855087    3.708025    6.406926
C       -0.405702    3.734362    3.152794
H       -0.023698    3.477241    2.157997
H       -0.681894    4.795256    3.145558
H       -1.319829    3.151933    3.320663
C        2.711690    5.348613   11.589894
N        3.890819    4.736773   11.609298
C        1.481033    4.694804   11.381811
H        0.613949    5.346886   11.348310
C        1.187940    3.312308   11.344263
N        2.101178    2.354887   11.270112
C        2.630983    6.855221   11.745853
H        3.433238    7.253208   12.371183
H        1.667079    7.161556   12.159988
H        2.730391    7.309470   10.751772
C       -0.289662    2.968309   11.350461
H       -0.648757    2.949667   10.314051
H       -0.867029    3.723450   11.890043
H       -0.487051    1.986425   11.786436
C        5.053514    5.416650   12.086993
C        5.368108    5.327619   13.465447
C        6.554052    5.902393   13.922108
H        6.807926    5.842353   14.977654
C        7.424218    6.547772   13.050623
H        8.347622    6.984143   13.423478
C        7.098909    6.641017   11.706047
H        7.771760    7.162154   11.027546
C        5.915058    6.094192   11.200866
C        4.421139    4.639914   14.444170
H        3.857310    3.893473   13.872870
C        5.138941    3.918048   15.590467
H        5.595341    4.624118   16.294502
H        5.927969    3.246636   15.232739
H        4.417513    3.320343   16.160807
C        3.401466    5.627617   15.029610
H        2.742354    5.117302   15.743208
H        2.770567    6.071119   14.254342
H        3.912381    6.440920   15.560304
C        5.582681    6.295891    9.728000
H        4.618093    5.819492    9.521113
C        5.447261    7.788892    9.396887
H        6.408647    8.307845    9.501259
H        4.727490    8.286910   10.056447
H        5.114670    7.914919    8.360089
C        6.614655    5.645530    8.799542
H        6.320878    5.784978    7.752931
H        6.692733    4.566815    8.975754
H        7.610241    6.090331    8.930817
C        1.726844    0.983634   11.431587
C        1.351135    0.193780   10.326719
C        1.065057   -1.158137   10.540232
H        0.771344   -1.775023    9.693147
C        1.143712   -1.726983   11.802134
H        0.914481   -2.780121   11.944947
C        1.519888   -0.940078   12.884778
H        1.585006   -1.390312   13.872305
C        1.818777    0.412564   12.722610
C        1.233784    0.751543    8.914759
H        1.517531    1.809734    8.933886
C       -0.206320    0.656973    8.391770
H       -0.280963    1.139860    7.410301
H       -0.920870    1.136069    9.070226
H       -0.514972   -0.389357    8.270654
C        2.187880    0.044838    7.943342
H        1.910022   -1.008853    7.806053
H        3.223318    0.086549    8.297659
H        2.155651    0.531133    6.961417
C        2.218722    1.261316   13.922701
H        2.853077    2.069015   13.540747
C        3.016677    0.484304   14.975194
H        3.445165    1.177601   15.708986
H        3.837755   -0.088789   14.527604
H        2.383433   -0.219409   15.528893
C        1.004714    1.929829   14.578707
H        0.284909    1.177121   14.917738
H        0.492808    2.604388   13.889352
H        1.316196    2.517565   15.449046
N        5.623619    1.722175   11.267774
C        5.325254    0.320062   10.933562
H        5.196208    0.220400    9.851608
H        4.400861    0.005256   11.430380
C        5.802258    1.852393   12.718433
H        6.058148    2.887009   12.960498
H        6.610800    1.192577   13.072996
H        4.878179    1.582821   13.235923
C        6.871981    2.128802   10.602018
H        6.756600    2.048964    9.517415
H        7.707922    1.489696   10.927800
H        7.102522    3.168196   10.860728
H        6.147072   -0.337724   11.258005
326
5a_TMEDA.log
Pt        4.106089    3.500421    7.764204
H        3.000886    4.091763    6.659008
H        5.214371    2.856788    6.673172
H        5.188294    2.984944    8.872260
H        3.052727    4.107097    8.856979
Mg        4.200255    3.587053    5.169617
Mg        4.029927    3.188079   10.497002
N        5.222632    4.865976    3.965186
C        5.186999    4.804426    2.641007
C        4.450833    3.853658    1.903954
H        4.540549    3.936334    0.826886
C        3.600455    2.826380    2.356753
N        3.352699    2.557234    3.634102
C        5.980199    5.808408    1.830341
H        5.702124    6.831502    2.104337
H        5.816130    5.672036    0.759847
H        7.051154    5.708431    2.036900
C        2.944901    1.982536    1.282320
H        3.300578    0.947275    1.342779
H        3.167420    2.368347    0.285760
H        1.859079    1.949727    1.416597
C        6.000990    5.888914    4.601539
C        5.375427    7.090370    4.991605
C        6.143844    8.070978    5.622542
H        5.673496    9.006929    5.919019
C        7.493384    7.873755    5.880411
H        8.075850    8.649172    6.371858
C        8.088613    6.670573    5.525073
H        9.140523    6.507749    5.751925
C        7.362226    5.660789    4.892429
C        3.892241    7.345666    4.757397
H        3.474155    6.466802    4.252895
C        3.143735    7.519875    6.086243
H        3.294082    6.658148    6.747803
H        2.066764    7.627444    5.907330
H        3.483724    8.419089    6.615808
C        3.659249    8.552666    3.840074
H        2.587861    8.690247    3.653165
H        4.158079    8.426452    2.872228
H        4.039447    9.476050    4.293494
C        8.049647    4.340337    4.569643
H        7.343933    3.721532    4.003977
C        9.299886    4.529466    3.701560
H        9.728294    3.556438    3.434306
H       10.074134    5.096337    4.232128
H        9.074281    5.065982    2.772897
C        8.402008    3.580609    5.857463
H        8.831801    2.599681    5.614873
H        7.517327    3.421769    6.484808
H        9.140031    4.135883    6.451146
C        2.416614    1.520769    3.958693
C        2.850544    0.182936    4.062156
C        1.918269   -0.799145    4.398283
H        2.239795   -1.834981    4.482657
C        0.588109   -0.478688    4.636803
H       -0.125397   -1.257858    4.893388
C        0.179368    0.845308    4.560000
H       -0.860905    1.096093    4.759449
C        1.077060    1.864143    4.232733
C        4.313599   -0.199570    3.881580
H        4.826750    0.635840    3.392213
C        4.508244   -1.439421    3.001645
H        4.115404   -2.344427    3.480548
H        5.576047   -1.607437    2.818858
H        4.008858   -1.330502    2.031781
C        4.969642   -0.408275    5.253714
H        4.910975    0.496003    5.872751
H        6.026817   -0.682663    5.144000
H        4.463028   -1.216320    5.798722
C        0.578204    3.302356    4.175936
H        1.441628    3.951583    3.989695
C       -0.050274    3.736519    5.506641
H       -0.961604    3.165340    5.724138
H       -0.327018    4.797080    5.467606
H        0.647985    3.599589    6.340435
C       -0.406092    3.508795    3.017413
H        0.048926    3.258056    2.052322
H       -0.734992    4.553689    2.974316
H       -1.297313    2.881265    3.140428
C        2.807783    5.484968   11.673044
N        3.991783    4.887754   11.676802
C        1.585472    4.825451   11.413722
H        0.715603    5.474060   11.375811
C        1.300780    3.444557   11.332857
N        2.222338    2.491302   11.274289
C        2.699864    6.980721   11.901745
H        3.521170    7.370673   12.506643
H        1.749251    7.242430   12.373578
H        2.738393    7.481228   10.925874
C       -0.173556    3.094128   11.259555
H       -0.483739    3.121489   10.207278
H       -0.780924    3.820471   11.805602
H       -0.383500    2.092437   11.641138
C        5.151696    5.561107   12.172971
C        5.473378    5.431142   13.545215
C        6.646028    6.019600   14.019147
H        6.902077    5.931040   15.072193
C        7.496782    6.717009   13.169873
H        8.407648    7.167481   13.556566
C        7.171061    6.838072   11.827442
H        7.833643    7.390496   11.163863
C        6.004149    6.273444   11.304552
C        4.547944    4.694347   14.507067
H        3.975581    3.972413   13.912956
C        5.298772    3.924806   15.600682
H        5.748618    4.600251   16.338616
H        6.099378    3.298278   15.190878
H        4.603845    3.273264   16.144961
C        3.533833    5.647226   15.155355
H        2.884219    5.099343   15.849188
H        2.894293    6.128999   14.409887
H        4.049532    6.433862   15.720456
C        5.694919    6.470537    9.826483
H        4.764095    5.942608    9.591784
C        5.482764    7.954098    9.495128
H        6.402362    8.531133    9.656086
H        4.697594    8.401170   10.115239
H        5.199553    8.066112    8.441787
C        6.790609    5.885769    8.926001
H        6.487563    5.943509    7.874186
H        6.982132    4.832481    9.156826
H        7.733516    6.438311    9.035183
C        1.866128    1.113209   11.419315
C        1.543798    0.321840   10.296725
C        1.333184   -1.048853   10.479489
H        1.084601   -1.665054    9.617191
C        1.424437   -1.636205   11.732327
H        1.259954   -2.704322   11.853744
C        1.712538   -0.843512   12.837525
H        1.767642   -1.307530   13.818966
C        1.931819    0.528770   12.708398
C        1.380208    0.902071    8.897695
H        1.587083    1.977166    8.939401
C       -0.056892    0.716618    8.389958
H       -0.184493    1.225588    7.427414
H       -0.792216    1.117551    9.096420
H       -0.288626   -0.344914    8.235493
C        2.369095    0.291101    7.897839
H        2.214082   -0.791092    7.787733
H        3.407219    0.465339    8.204590
H        2.239913    0.747710    6.909915
C        2.204780    1.378217   13.945377
H        2.845438    2.209576   13.629819
C        2.923519    0.615773   15.065163
H        3.260656    1.318860   15.836651
H        3.798419    0.062101   14.703077
H        2.256529   -0.103092   15.557455
C        0.913480    1.993856   14.503430
H        0.196935    1.208658   14.775407
H        0.432557    2.659110   13.781031
H        1.131733    2.582310   15.403342
N        5.645567    1.788149   11.195416
C        5.441852    0.569782   10.379959
H        5.510105    0.878322    9.331202
H        4.413431    0.231055   10.561120
C        5.492363    1.511888   12.629649
H        5.441812    2.458943   13.174900
H        6.334192    0.929490   13.030280
H        4.566676    0.955496   12.793853
C        6.961986    2.406652   10.952626
H        7.120879    2.530716    9.877308
H        7.781702    1.801120   11.363585
H        6.989894    3.393734   11.429761
N        6.218779   -1.788121    9.851982
C        6.422395   -0.569810   10.667547
H        6.354070   -0.878443   11.716273
H        7.450824   -0.231049   10.486493
C        6.372093   -1.511754    8.417778
H        6.422812   -2.458772    7.872477
H        5.530238   -0.929434    8.017097
H        7.297736   -0.955250    8.253714
C        4.902354   -2.406668   10.094632
H        4.743367   -2.530757   11.169933
H        4.082666   -1.801137    9.683617
H        4.874505   -3.393742    9.617475
Pt        7.758076   -3.500462   13.283163
H        8.863388   -4.091470   14.388448
H        6.649596   -2.857037   14.374115
H        6.675748   -2.985436   12.175020
H        8.811692   -4.106836   12.190472
Mg        7.663781   -3.587062   15.877753
Mg        7.834413   -3.188054   10.550401
N        6.641373   -4.866068   17.082100
C        6.676935   -4.804563   18.406282
C        7.413060   -3.853823   19.143412
H        7.323284   -3.936541   20.220471
C        8.263457   -2.826524   18.690697
N        8.511296   -2.557345   17.413371
C        5.883702   -5.808584   19.216870
H        6.161815   -6.831664   18.942857
H        6.047707   -5.672243   20.287378
H        4.812757   -5.708621   19.010254
C        8.918920   -1.982693   19.765195
H        8.563216   -0.947439   19.704760
H        8.696358   -2.368550   20.761728
H       10.004748   -1.949842   19.630979
C        5.863059   -5.888999   16.445678
C        6.488668   -7.090418   16.055570
C        5.720297   -8.071022   15.424567
H        6.190689   -9.006939   15.128049
C        4.370758   -7.873834   15.166684
H        3.788324   -8.649241   14.675184
C        3.775477   -6.670692   15.522082
H        2.723560   -6.507902   15.295236
C        4.501816   -5.660916   16.154788
C        7.971850   -7.345703   16.289819
H        8.389917   -6.466842   16.794341
C        8.720405   -7.519912   14.961003
H        8.570086   -6.658190   14.299429
H        9.797370   -7.627481   15.139956
H        8.380439   -8.419130   14.431429
C        8.204810   -8.552708   17.207146
H        9.276191   -8.690278   17.394106
H        7.705930   -8.426508   18.174968
H        7.824646   -9.476093   16.753701
C        3.814343   -4.340514   16.477660
H        4.520014   -3.721736   17.043411
C        2.564071   -4.529750   17.345674
H        2.135649   -3.556755   17.613021
H        1.789845   -5.096562   16.815010
H        2.789642   -5.066373   18.274284
C        3.462007   -3.580680   15.189895
H        3.032158   -2.599794   15.432552
H        4.346705   -3.421751   14.562593
H        2.724037   -4.135938   14.596130
C        9.447410   -1.520874   17.088880
C        9.013531   -0.183021   16.985477
C        9.945861    0.799052   16.649479
H        9.624378    1.834906   16.565169
C       11.276021    0.478564   16.410999
H       11.989566    1.257727   16.154501
C       11.684711   -0.845451   16.487729
H       12.724984   -1.096260   16.288308
C       10.786968   -1.864274   16.814892
C        7.550473    0.199517   17.165956
H        7.037244   -0.635909   17.655216
C        7.355778    1.439311   18.045958
H        7.748698    2.344341   17.567167
H        6.287960    1.607351   18.228641
H        7.855055    1.330300   19.015868
C        6.894586    0.408348   15.793768
H        6.953290   -0.495873   15.174650
H        5.837409    0.682764   15.903382
H        7.401298    1.216419   15.248890
C       11.285768   -3.302509   16.871645
H       10.422312   -3.951706   17.057839
C       11.914260   -3.736667   15.540947
H       12.825614   -3.165517   15.323475
H       12.190972   -4.797236   15.579976
H       11.216017   -3.599713   14.707142
C       12.270030   -3.509021   18.030185
H       11.815001   -3.258314   18.995279
H       12.598905   -4.553924   18.073247
H       13.161268   -2.881506   17.907217
C        9.056697   -5.484851    9.374311
N        7.872664   -4.887707    9.370562
C       10.278970   -4.825282    9.633691
H       11.148871   -5.473850    9.671592
C       10.563598   -3.444380    9.714622
N        9.641990   -2.491174    9.773177
C        9.164708   -6.980581    9.145499
H        8.343440   -7.370531    8.540547
H       10.115348   -7.242199    8.673672
H        9.126182   -7.481168   10.121329
C       12.037913   -3.093876    9.787988
H       12.348064   -3.121273   10.840273
H       12.645343   -3.820155    9.241925
H       12.247810   -2.092153    9.406459
C        6.712798   -5.561069    8.874296
C        6.391215   -5.431066    7.502032
C        5.218626   -6.019546    7.027979
H        4.962666   -5.930963    5.974913
C        4.367820   -6.717006    7.877159
H        3.457001   -7.167490    7.490372
C        4.693431   -6.838094    9.219615
H        4.030808   -7.390551    9.883125
C        5.860283   -6.273451    9.742621
C        7.316688   -4.694199    6.540279
H        7.888978   -3.972266    7.134461
C        6.565888   -3.924656    5.446643
H        6.116135   -4.600100    4.708652
H        5.765215   -3.298195    5.856418
H        7.260812   -3.273047    4.902439
C        8.330889   -5.647003    5.892022
H        8.980514   -5.099054    5.198252
H        8.970411   -6.128769    6.637512
H        7.815267   -6.433643    5.326858
C        6.169375   -6.470588   11.220712
H        7.100135   -5.942599   11.455532
C        6.381595   -7.954152   11.552002
H        5.462051   -8.531234   11.390911
H        7.166859   -8.401139   10.931948
H        6.664704   -8.066212   12.605366
C        5.073545   -5.885957   12.121109
H        5.376530   -5.943657   13.172945
H        4.881913   -4.832694   11.890270
H        4.130717   -6.438620   12.011863
C        9.998106   -1.113056    9.628158
C       10.320353   -0.321630   10.750735
C       10.530880    1.049073   10.567929
H       10.779393    1.665318   11.430215
C       10.439650    1.636379    9.315069
H       10.604076    2.704502    9.193627
C       10.151675    0.843624    8.209881
H       10.096601    1.307598    7.228418
C        9.932470   -0.528663    8.339049
C       10.484009   -0.901795   12.149785
H       10.277103   -1.976888   12.108157
C       11.921158   -0.716346   12.657396
H       12.048838   -1.225280   13.619945
H       12.656410   -1.117312   11.950880
H       12.152914    0.345190   12.811801
C        9.495221   -0.290738   13.149687
H        9.650245    0.791462   13.259696
H        8.457070   -0.465009   12.843049
H        9.624499   -0.747271   14.137635
C        9.659651   -1.378169    7.102081
H        9.018921   -2.209488    7.417598
C        8.941090   -0.615761    5.982160
H        8.604083   -1.318877    5.210640
H        8.066128   -0.062087    6.344092
H        9.608155    0.103092    5.489953
C       10.951016   -1.993859    6.544238
H       11.667592   -1.208689    6.272264
H       11.431858   -2.659034    7.266763
H       10.732874   -2.582409    5.644361
151
5b.log
Pt       -2.259949    9.520328    6.712576
Zn        0.054764    9.520339    5.841526
N        1.254327   11.011175    5.466584
C        2.548778   10.796873    5.280261
C        3.149589    9.520319    5.258831
H        4.225403    9.520312    5.123914
C        3.459073   11.980462    5.035780
H        3.290516   12.382921    4.029876
H        4.509028   11.692234    5.118366
H        3.250859   12.789741    5.742055
C        0.675752   12.316934    5.342656
C        0.343282   12.804927    4.062143
C       -0.285454   14.046404    3.962706
H       -0.549874   14.433390    2.980722
C       -0.594611   14.789315    5.094418
H       -1.082575   15.756465    4.997837
C       -0.289066   14.283042    6.349702
H       -0.552614   14.856313    7.235962
C        0.337701   13.044144    6.501218
C        0.577097   11.987551    2.798419
H        1.206824   11.128181    3.053447
C       -0.758160   11.438663    2.275445
H       -1.268035   10.839053    3.039108
H       -0.601112   10.808764    1.391041
H       -1.431997   12.257802    1.994379
C        1.301773   12.781577    1.705468
H        0.690104   13.613132    1.336418
H        1.524290   12.133791    0.849742
H        2.246815   13.201269    2.069575
C        0.630505   12.528953    7.903466
H        0.954379   11.485990    7.817830
C        1.776679   13.315627    8.553064
H        2.697345   13.251541    7.961167
H        1.991729   12.926288    9.555198
H        1.516214   14.376679    8.652471
C       -0.619390   12.554385    8.793717
H       -0.944110   13.579489    9.011051
H       -0.410283   12.062144    9.751771
H       -1.457071   12.030659    8.318783
N        1.254309    8.029487    5.466580
C        2.548763    8.243772    5.280255
C        3.459043    7.060173    5.035759
H        3.290490    6.657731    4.029847
H        4.509001    7.348386    5.118357
H        3.250812    6.250887    5.742021
C        0.675719    6.723736    5.342665
C        0.343267    6.235716    4.062158
C       -0.285497    4.994250    3.962742
H       -0.549906    4.607244    2.980764
C       -0.594703    4.251381    5.094469
H       -1.082688    3.284240    4.997903
C       -0.289184    4.757687    6.349747
H       -0.552765    4.184449    7.236017
C        0.337619    5.996569    6.501242
C        0.577107    7.053067    2.798424
H        1.206874    7.912412    3.053436
C       -0.758137    7.602002    2.275465
H       -1.267984    8.201628    3.039136
H       -0.601079    8.231897    1.391061
H       -1.432004    6.782885    1.994407
C        1.301735    6.259007    1.705467
H        0.690028    5.427474    1.336429
H        1.524261    6.906781    0.849734
H        2.246768    5.839282    2.069561
C        0.630397    6.511799    7.903481
H        0.954294    7.554753    7.817824
C        1.776536    5.725123    8.553138
H        2.697218    5.789178    7.961262
H        1.991567    6.114487    9.555267
H        1.516050    4.664079    8.652568
C       -0.619522    6.486426    8.793698
H       -0.944270    5.461337    9.011060
H       -0.410427    6.978696    9.751738
H       -1.457179    7.010155    8.318725
Zn       -4.574663    9.520303    7.583622
N       -5.774228   11.011131    7.958581
C       -7.068681   10.796828    8.144898
C       -7.669491    9.520274    8.166310
H       -8.745304    9.520265    8.301233
C       -7.978981   11.980412    8.389390
H       -7.810436   12.382851    9.395304
H       -9.028935   11.692183    8.306789
H       -7.770763   12.789704    7.683133
C       -5.195641   12.316882    8.082514
C       -4.863112   12.804847    9.363023
C       -4.234313   14.046294    9.462452
H       -3.969853   14.433262   10.444432
C       -3.925147   14.789195    8.330736
H       -3.437129   15.756319    8.427311
C       -4.230736   14.282940    7.075456
H       -3.967172   14.856197    6.189193
C       -4.857570   13.044075    6.923948
C       -5.096901   11.987454   10.626739
H       -5.726742   11.128159   10.371741
C       -3.761652   11.438404   11.149567
H       -3.251912   10.838772   10.385830
H       -3.918681   10.808486   12.033959
H       -3.087702   12.257462   11.430600
C       -5.821391   12.781513   11.719789
H       -5.209604   13.612995   12.088810
H       -6.043886   12.133719   12.575514
H       -6.766428   13.201310   11.355790
C       -5.150407   12.528885    5.521708
H       -5.474358   11.485946    5.607358
C       -6.296523   13.315634    4.872095
H       -7.217195   13.251620    5.463990
H       -6.511598   12.926299    3.869964
H       -6.035980   14.376666    4.772679
C       -3.900510   12.554202    4.631459
H       -3.575704   13.579276    4.414109
H       -4.109660   12.061965    3.673413
H       -3.062873   12.030413    5.106400
N       -5.774212    8.029443    7.958539
C       -7.068664    8.243727    8.144865
C       -7.978936    7.060124    8.389366
H       -7.810362    6.657673    9.395271
H       -9.028898    7.348333    8.306790
H       -7.770716    6.250846    7.683093
C       -5.195628    6.723690    8.082466
C       -4.863269    6.235673    9.362995
C       -4.234560    4.994184    9.462467
H       -3.970229    4.607180   10.444467
C       -3.925317    4.251289    8.330768
H       -3.437373    3.284130    8.427373
C       -4.230746    4.757589    7.075466
H       -3.967139    4.184327    6.189218
C       -4.857495    5.996491    6.923916
C       -5.097191    7.053042   10.626702
H       -5.726913    7.912401   10.371624
C       -3.761979    7.601953   11.149771
H       -3.252047    8.201553   10.386137
H       -3.919101    8.231866   12.034151
H       -3.088157    6.782824   11.430903
C       -5.821940    6.259014   11.719602
H       -5.210297    5.427456   12.088687
H       -6.044508    6.906796   12.575317
H       -6.766960    5.839328   11.355430
C       -5.150172    6.511694    5.521647
H       -5.473958    7.554687    5.607243
C       -6.296372    5.725108    4.871988
H       -7.217071    5.789295    5.463822
H       -6.511320    6.114440    3.869829
H       -6.035996    4.664030    4.772627
C       -3.900225    6.486130    4.631475
H       -3.575591    5.460993    4.414171
H       -4.109230    6.978381    3.673404
H       -3.062522    7.009782    5.106451
H       -0.803521    9.520294    7.511076
H       -3.716374    9.520310    5.914076
H       -2.850362    9.520339    8.269659
H       -1.669538    9.520354    5.155494
223
6a.log
Pd       -0.142429    0.035084    0.159632
Mg        0.152962    2.182314   -1.156424
Mg        1.870442   -1.344588    0.883396
Mg       -2.561638   -0.792358    0.239145
H       -0.510224   -1.476201    0.882259
H       -1.465257    0.957727   -0.416443
N        1.422945    2.604738   -2.725557
C        1.128490    3.543450   -3.616805
C        0.092111    4.486365   -3.471696
H       -0.016421    5.178176   -4.298970
C       -0.673179    4.799708   -2.328526
N       -0.757326    4.044040   -1.238078
C        1.974300    3.680755   -4.867626
H        3.003344    3.954115   -4.610706
H        1.567673    4.442600   -5.535589
H        2.026194    2.728684   -5.406371
C       -1.401281    6.130023   -2.388894
H       -2.483816    5.993932   -2.334286
H       -1.162851    6.662746   -3.311164
H       -1.121669    6.759791   -1.537692
C        2.693674    1.948436   -2.854075
C        3.810537    2.528276   -2.217430
C        5.056710    1.917848   -2.360512
H        5.927739    2.364784   -1.884519
C        5.204476    0.745779   -3.088635
H        6.183739    0.283547   -3.187191
C        4.091299    0.165815   -3.682152
H        4.203380   -0.759061   -4.245220
C        2.828399    0.752789   -3.586061
C        3.703059    3.794955   -1.377594
H        2.660136    4.129102   -1.398584
C        4.076130    3.515683    0.083939
H        3.441987    2.735586    0.524691
H        3.971431    4.424274    0.690210
H        5.116388    3.179498    0.173262
C        4.555711    4.933988   -1.949930
H        4.422534    5.847255   -1.357351
H        4.277681    5.161570   -2.985545
H        5.622999    4.681624   -1.937297
C        1.641669    0.086853   -4.264355
H        0.818678    0.808357   -4.264364
C        1.922001   -0.285003   -5.725199
H        2.285586    0.573588   -6.302316
H        1.004652   -0.651754   -6.200919
H        2.670430   -1.082236   -5.804314
C        1.187160   -1.147343   -3.474427
H        1.972794   -1.914827   -3.452883
H        0.290272   -1.593145   -3.925650
H        0.949327   -0.883786   -2.435454
C       -1.475782    4.588600   -0.120055
C       -2.884928    4.547474   -0.064079
C       -3.531603    5.224885    0.971825
H       -4.619438    5.222243    1.010396
C       -2.818765    5.887705    1.959747
H       -3.341162    6.417174    2.752749
C       -1.431365    5.834142    1.950531
H       -0.876449    6.315300    2.751391
C       -0.739084    5.181938    0.928925
C       -3.733301    3.746431   -1.045827
H       -3.066720    3.330623   -1.811306
C       -4.812927    4.579562   -1.750198
H       -5.540338    4.977039   -1.032505
H       -5.364527    3.953655   -2.462073
H       -4.398103    5.427744   -2.304198
C       -4.402819    2.574101   -0.312117
H       -3.658544    1.945530    0.189523
H       -4.973583    1.949098   -1.010221
H       -5.099840    2.937131    0.453989
C        0.785652    5.149559    0.949163
H        1.107558    4.236740    0.430153
C        1.359824    5.075919    2.367932
H        1.247745    6.025959    2.904397
H        2.430144    4.844874    2.329233
H        0.870027    4.289772    2.953229
C        1.387575    6.337459    0.187062
H        1.111515    6.322395   -0.873050
H        2.482989    6.318591    0.247337
H        1.041940    7.285042    0.619356
N        3.071671   -1.205260    2.559969
C        3.302479   -2.298478    3.268785
C        3.062444   -3.607440    2.797631
H        3.231284   -4.398226    3.519686
C        2.864191   -4.037417    1.469019
N        2.616803   -3.233190    0.438511
C        3.900047   -2.181760    4.655011
H        4.920874   -1.787873    4.593881
H        3.933383   -3.152361    5.153995
H        3.326517   -1.482392    5.271464
C        2.977261   -5.533604    1.247592
H        1.993871   -5.949987    1.006142
H        3.352953   -6.035594    2.141369
H        3.638829   -5.764390    0.407920
C        3.550435    0.058823    3.036202
C        4.842057    0.488218    2.669588
C        5.256904    1.766679    3.046285
H        6.250387    2.109632    2.762309
C        4.425240    2.609948    3.770769
H        4.761324    3.606129    4.048968
C        3.167285    2.163227    4.152793
H        2.522578    2.816544    4.737890
C        2.714707    0.888169    3.808630
C        5.794334   -0.396467    1.877200
H        5.304030   -1.362315    1.713007
C        6.088692    0.211510    0.503057
H        5.169982    0.363339   -0.075037
H        6.752607   -0.441219   -0.077196
H        6.583790    1.186609    0.599780
C        7.097459   -0.661654    2.641307
H        7.667622    0.262565    2.795070
H        7.734499   -1.355618    2.079461
H        6.906364   -1.101344    3.626885
C        1.346282    0.429140    4.283441
H        1.226004   -0.626673    4.014507
C        1.205237    0.535453    5.807572
H        1.998923   -0.010143    6.331811
H        0.239639    0.123507    6.121902
H        1.246133    1.579542    6.141143
C        0.222209    1.202702    3.592819
H        0.238873    2.263450    3.879188
H       -0.747370    0.786938    3.881662
H        0.302076    1.144191    2.498243
C        2.672513   -3.787850   -0.883939
C        1.537265   -4.388497   -1.459523
C        1.628334   -4.907693   -2.753695
H        0.751896   -5.368308   -3.205125
C        2.811418   -4.845860   -3.469983
H        2.869904   -5.261239   -4.473009
C        3.923908   -4.237359   -2.900074
H        4.842469   -4.184331   -3.476365
C        3.881048   -3.691969   -1.615892
C        0.200432   -4.471235   -0.739470
H        0.331313   -4.083259    0.277162
C       -0.314690   -5.913143   -0.633948
H       -0.532032   -6.334281   -1.623064
H       -1.245605   -5.945835   -0.054185
H        0.409787   -6.576962   -0.149873
C       -0.836554   -3.587593   -1.440241
H       -0.488004   -2.553050   -1.519459
H       -1.777463   -3.588236   -0.874027
H       -1.059268   -3.948261   -2.452525
C        5.115512   -3.002454   -1.035772
H        4.765192   -2.087535   -0.538129
C        6.127878   -2.591375   -2.109386
H        6.897829   -1.948779   -1.668361
H        6.640782   -3.464320   -2.531962
H        5.654916   -2.040167   -2.927049
C        5.847342   -3.850472    0.016511
H        6.768081   -3.341160    0.329588
H        5.249338   -4.020245    0.915093
H        6.131346   -4.823899   -0.403809
N       -3.852474   -0.978733    1.854083
C       -5.168304   -1.005428    1.719392
C       -5.841531   -0.870142    0.485626
H       -6.917073   -0.751583    0.561310
C       -5.343042   -1.007132   -0.817001
N       -4.070096   -1.264462   -1.127381
C       -6.068968   -1.183208    2.928127
H       -5.641448   -1.895977    3.638760
H       -7.053439   -1.539538    2.617262
H       -6.204788   -0.236455    3.461176
C       -6.372377   -0.836868   -1.921352
H       -6.245865    0.158365   -2.364891
H       -7.389025   -0.901033   -1.527067
H       -6.257229   -1.566394   -2.725388
C       -3.298841   -1.053662    3.172095
C       -2.620270   -2.228211    3.561645
C       -2.087996   -2.292262    4.850265
H       -1.569904   -3.190305    5.174603
C       -2.214161   -1.227642    5.734169
H       -1.805777   -1.302561    6.739386
C       -2.854074   -0.065913    5.325125
H       -2.924539    0.773248    6.013684
C       -3.396413    0.051381    4.043814
C       -2.505738   -3.420657    2.618054
H       -2.391899   -3.029141    1.598909
C       -1.276052   -4.292917    2.883479
H       -1.356973   -4.838034    3.831690
H       -0.355177   -3.697078    2.906652
H       -1.175639   -5.042904    2.089949
C       -3.781759   -4.272939    2.629780
H       -3.967381   -4.678902    3.632067
H       -3.684116   -5.116887    1.934313
H       -4.659161   -3.690576    2.327974
C       -4.025889    1.375047    3.619179
H       -4.621145    1.203668    2.716848
C       -4.961566    1.957996    4.686223
H       -5.701614    1.226782    5.031897
H       -5.498471    2.823506    4.281424
H       -4.405234    2.305284    5.564711
C       -2.951747    2.404903    3.248401
H       -2.319983    2.639664    4.114032
H       -3.415836    3.335951    2.906010
H       -2.297588    2.041930    2.446099
C       -3.814770   -1.778312   -2.443199
C       -3.388884   -0.939270   -3.489863
C       -3.147153   -1.501194   -4.747423
H       -2.822542   -0.858444   -5.563741
C       -3.331669   -2.854647   -4.979831
H       -3.148773   -3.272117   -5.966843
C       -3.755831   -3.675201   -3.940732
H       -3.895107   -4.736632   -4.129093
C       -3.995462   -3.166687   -2.664745
C       -3.210467    0.562717   -3.316556
H       -3.404609    0.805967   -2.266502
C       -4.195461    1.361089   -4.181142
H       -4.012870    1.187119   -5.248641
H       -4.080174    2.436924   -3.996829
H       -5.236514    1.088603   -3.977477
C       -1.775752    0.990553   -3.635544
H       -1.062848    0.417353   -3.033508
H       -1.635071    2.064835   -3.445091
H       -1.531240    0.818501   -4.691764
C       -4.450534   -4.109421   -1.549977
H       -4.089122   -3.691246   -0.600538
C       -3.880299   -5.526664   -1.692642
H       -4.387344   -6.085309   -2.488992
H       -4.037481   -6.084288   -0.761416
H       -2.809106   -5.523546   -1.911578
C       -5.980973   -4.217373   -1.450412
H       -6.449372   -3.283591   -1.131963
H       -6.252949   -4.986206   -0.716980
H       -6.408765   -4.508671   -2.418135
H        1.480880    0.548380   -0.055641
223
6b.log
Pt       -0.125460    0.016605    0.163408
Mg        0.092862    2.247584   -1.132905
Mg        1.954609   -1.356290    0.861027
Mg       -2.583458   -0.864226    0.234620
H       -0.470523   -1.487679    0.856444
H       -1.483037    0.931386   -0.331515
N        1.339970    2.745454   -2.688467
C        1.019729    3.697553   -3.555345
C       -0.045707    4.604045   -3.386912
H       -0.170809    5.317363   -4.192809
C       -0.825979    4.858122   -2.239659
N       -0.893412    4.065745   -1.173533
C        1.864385    3.892133   -4.798010
H        2.885034    4.180790   -4.527479
H        1.442023    4.662629   -5.444228
H        1.940828    2.957132   -5.361751
C       -1.590074    6.168516   -2.259831
H       -2.666816    6.003469   -2.187740
H       -1.380633    6.726428   -3.172991
H       -1.310582    6.784658   -1.399307
C        2.621257    2.114778   -2.833923
C        3.729244    2.698101   -2.185469
C        4.984938    2.111906   -2.343643
H        5.848654    2.562478   -1.858437
C        5.150361    0.958432   -3.097012
H        6.136627    0.514742   -3.207111
C        4.045427    0.371148   -3.698223
H        4.169916   -0.541817   -4.277655
C        2.773019    0.934543   -3.587293
C        3.599416    3.937677   -1.309524
H        2.554094    4.262894   -1.335345
C        3.954552    3.612690    0.147001
H        3.320294    2.815021    0.553634
H        3.837367    4.499043    0.781783
H        4.994558    3.278758    0.238302
C        4.449239    5.101672   -1.832310
H        4.296828    5.994398   -1.215097
H        4.186694    5.357508   -2.864492
H        5.518111    4.860570   -1.809030
C        1.595275    0.257902   -4.270419
H        0.755269    0.958209   -4.238056
C        1.868158   -0.060052   -5.745096
H        2.197338    0.825579   -6.300064
H        0.957815   -0.441232   -6.220960
H        2.639811   -0.829801   -5.856885
C        1.182611   -1.011288   -3.513042
H        1.989140   -1.756245   -3.522540
H        0.296212   -1.468311   -3.972033
H        0.944165   -0.786613   -2.465215
C       -1.621631    4.558295   -0.038297
C       -3.028519    4.480040    0.020293
C       -3.689464    5.117290    1.072418
H       -4.776575    5.086748    1.112392
C       -2.990215    5.773430    2.074394
H       -3.523111    6.271859    2.879929
C       -1.602161    5.749422    2.063871
H       -1.056398    6.220332    2.876744
C       -0.896949    5.138178    1.026108
C       -3.855708    3.674342   -0.975114
H       -3.177946    3.292785   -1.747955
C       -4.958110    4.489946   -1.663080
H       -5.690603    4.860460   -0.937336
H       -5.498088    3.861725   -2.380521
H       -4.565711    5.354154   -2.207184
C       -4.487594    2.469642   -0.260770
H       -3.722769    1.855286    0.226910
H       -5.043862    1.841659   -0.966617
H       -5.189499    2.798379    0.515062
C        0.627891    5.132431    1.048207
H        0.966727    4.249145    0.491303
C        1.199044    5.004731    2.464068
H        1.066762    5.926083    3.042727
H        2.273049    4.796349    2.420128
H        0.722361    4.183515    3.009448
C        1.208509    6.361051    0.336612
H        0.926406    6.387279   -0.721143
H        2.303665    6.356822    0.390687
H        0.850671    7.282755    0.810740
N        3.184254   -1.230544    2.516201
C        3.473637   -2.333233    3.187309
C        3.264436   -3.637007    2.687001
H        3.481136   -4.440603    3.380983
C        3.039725   -4.035799    1.353508
N        2.742368   -3.208672    0.354868
C        4.108872   -2.232460    4.556977
H        5.117165   -1.813322    4.472161
H        4.180137   -3.211938    5.031825
H        3.539316   -1.559634    5.204060
C        3.184004   -5.520434    1.083267
H        2.207013   -5.950548    0.842851
H        3.585825   -6.040533    1.953854
H        3.836145   -5.706741    0.226201
C        3.617778    0.040277    3.016203
C        4.886312    0.529467    2.643498
C        5.253933    1.815604    3.041380
H        6.228832    2.204001    2.752425
C        4.397649    2.609562    3.792384
H        4.696495    3.612525    4.086969
C        3.162793    2.105584    4.177256
H        2.497194    2.720709    4.779834
C        2.756489    0.820807    3.811324
C        5.859789   -0.297910    1.815595
H        5.408913   -1.281593    1.645546
C        6.093421    0.346542    0.446572
H        5.155886    0.472120   -0.105898
H        6.768131   -0.265831   -0.162967
H        6.549538    1.338937    0.550703
C        7.191075   -0.516275    2.544344
H        7.723149    0.429298    2.699203
H        7.844159   -1.171943    1.957239
H        7.044234   -0.977893    3.526543
C        1.410485    0.302756    4.290518
H        1.303970   -0.734649    3.953978
C        1.313903    0.305104    5.821973
H        2.126308   -0.263816    6.287450
H        0.362160   -0.136938    6.135721
H        1.355307    1.325278    6.220873
C        0.252014    1.098226    3.687598
H        0.269038    2.140765    4.032528
H       -0.700168    0.656443    3.993171
H        0.286290    1.095857    2.589708
C        2.783907   -3.715473   -0.986257
C        1.650303   -4.317100   -1.563614
C        1.727704   -4.785462   -2.877782
H        0.852025   -5.245962   -3.330241
C        2.895621   -4.672308   -3.612076
H        2.943570   -5.048330   -4.630701
C        4.005661   -4.061435   -3.040481
H        4.911462   -3.965843   -3.630869
C        3.975598   -3.565098   -1.736355
C        0.329199   -4.454398   -0.822887
H        0.472839   -4.097154    0.203075
C       -0.146976   -5.911501   -0.754529
H       -0.367905   -6.306722   -1.752765
H       -1.067411   -5.987593   -0.163536
H        0.601347   -6.570397   -0.302737
C       -0.741260   -3.572855   -1.474746
H       -0.422181   -2.526880   -1.515016
H       -1.674490   -3.624084   -0.898307
H       -0.968328   -3.900560   -2.496528
C        5.203324   -2.864816   -1.154656
H        4.837585   -1.980152   -0.615763
C        6.179948   -2.384992   -2.232230
H        6.943621   -1.741870   -1.782958
H        6.704420   -3.226303   -2.700394
H        5.674789   -1.814655   -3.015796
C        5.980345   -3.728709   -0.148992
H        6.893955   -3.206355    0.160522
H        5.409328   -3.944771    0.756281
H        6.279720   -4.678340   -0.609100
N       -3.851508   -1.107413    1.847187
C       -5.167981   -1.154376    1.722719
C       -5.851589   -1.018772    0.494515
H       -6.928694   -0.925412    0.575990
C       -5.355499   -1.124315   -0.812529
N       -4.077198   -1.341254   -1.129641
C       -6.051169   -1.360671    2.938420
H       -5.625353   -2.114981    3.605498
H       -7.049418   -1.678176    2.633475
H       -6.148265   -0.437439    3.517545
C       -6.390399   -0.964527   -1.911770
H       -6.305174    0.048274   -2.322762
H       -7.402629   -1.083987   -1.521503
H       -6.241486   -1.662932   -2.736675
C       -3.281022   -1.193750    3.156831
C       -2.573756   -2.359846    3.517073
C       -2.030817   -2.438791    4.800581
H       -1.491303   -3.331762    5.102418
C       -2.172423   -1.394574    5.705637
H       -1.756475   -1.480911    6.706511
C       -2.832518   -0.235354    5.321629
H       -2.908788    0.591322    6.023894
C       -3.383655   -0.103641    4.045996
C       -2.432884   -3.525330    2.544270
H       -2.342442   -3.105849    1.533855
C       -1.172893   -4.362548    2.775848
H       -1.224781   -4.930485    3.711595
H       -0.273141   -3.736791    2.803507
H       -1.056626   -5.090427    1.965287
C       -3.682211   -4.415444    2.545355
H       -3.843491   -4.852954    3.537546
H       -3.568333   -5.236768    1.826920
H       -4.578840   -3.850797    2.270067
C       -4.013481    1.222826    3.633234
H       -4.630569    1.052103    2.745849
C       -4.919970    1.819512    4.716085
H       -5.666739    1.100952    5.071767
H       -5.447819    2.694336    4.321991
H       -4.344153    2.155686    5.585349
C       -2.932942    2.234665    3.231854
H       -2.289435    2.475049    4.086102
H       -3.388844    3.165112    2.879495
H       -2.291374    1.847808    2.431171
C       -3.798510   -1.822699   -2.452300
C       -3.385009   -0.951822   -3.477548
C       -3.109339   -1.482844   -4.741235
H       -2.793003   -0.815572   -5.540615
C       -3.247920   -2.836956   -4.999430
H       -3.038420   -3.230676   -5.990530
C       -3.657899   -3.689359   -3.980847
H       -3.758806   -4.751217   -4.188634
C       -3.929427   -3.211937   -2.699264
C       -3.256200    0.551225   -3.272823
H       -3.464344    0.764399   -2.219325
C       -4.266255    1.331407   -4.124360
H       -4.073886    1.185173   -5.193501
H       -4.191360    2.405996   -3.918404
H       -5.296444    1.016650   -3.930418
C       -1.835331    1.034575   -3.574479
H       -1.107279    0.477077   -2.976051
H       -1.736100    2.110237   -3.369044
H       -1.578584    0.887761   -4.630668
C       -4.360566   -4.187213   -1.603526
H       -4.015467   -3.772402   -0.646772
C       -3.745585   -5.582755   -1.766348
H       -4.226781   -6.141011   -2.577859
H       -3.895500   -6.162550   -0.848500
H       -2.673551   -5.542460   -1.973095
C       -5.887119   -4.342349   -1.513162
H       -6.385555   -3.429143   -1.183648
H       -6.139580   -5.129950   -0.794185
H       -6.300316   -4.631168   -2.487042
H        1.403982    0.697933   -0.081672
15
model-3a.log
Pd        0.890193   -0.361211   -0.076088
Mg       -1.211436    0.091100   -1.193299
H        0.716075   -0.420657   -1.689097
P        3.171866   -0.886909   -0.024852
C        3.583524   -1.235708    1.736444
H        3.305893   -2.275730    1.919002
H        4.655170   -1.153596    1.908936
C        2.809513   -0.305365    2.674310
H        3.165752    0.721396    2.568664
H        2.958181   -0.591744    3.713905
P        1.015527   -0.279716    2.251728
H        4.067616    0.137892   -0.370989
H        3.767484   -1.951463   -0.715930
H        0.507949   -1.384658    2.954993
H        0.518612    0.748939    3.065091
9
model-4a.log
Pd       -0.000970   -0.007481    0.143312
H        0.913014    1.368101    0.273623
H       -0.917268   -1.385135    0.198034
Mg       -0.912340   -1.398960   -1.702875
Mg        0.968919    1.435872   -1.630385
P       -0.019235   -0.015558    2.504208
H       -0.564378    1.131015    3.093704
H       -0.712511   -1.043187    3.151158
H        1.244770   -0.084668    3.101683
7
model-5a.log
Pt       -2.296793    9.829194    6.640683
Mg        0.059715    9.854327    5.798641
Mg       -4.653315    9.804046    7.482684
H       -0.859048    9.820153    7.492416
H       -3.734532    9.838237    5.788936
H       -2.867958    9.793756    8.210303
H       -1.725655    9.864632    5.071069
7
model-5b.log
Pt        0.000000    0.000083   -0.000033
Zn       -2.396844   -0.000109    0.000052
Zn        2.396846   -0.000104    0.000050
H       -1.041028    1.318100   -0.000143
H        1.040503   -1.318156   -0.000063
H        1.040711    1.318297   -0.000085
H       -1.040241   -1.318338   -0.000166
7
model-6a.log
Pd       -0.000147    0.000030    0.000000
Mg       -2.495992    0.321035   -0.000008
Mg        0.970064   -2.321872   -0.000008
Mg        1.526174    2.000791    0.000016
H       -1.022002   -1.351105   -0.000011
H        1.680701   -0.212045    0.000006
H       -0.654877    1.562331    0.000005
7
model-6b.log
Pt        0.000415    0.000089    0.000000
Mg       -1.110507   -2.306154   -0.000008
Mg        2.552675    0.192298   -0.000008
Mg       -1.443982    2.113515    0.000016
H        0.941713   -1.391448   -0.000011
H        0.723186    1.516235    0.000006
H       -1.675492   -0.127655    0.000006
2
model-MgH.log
Mg       -1.209890    0.137105   -1.142698
H        0.247168   -0.397984   -1.668739
13
model-Pddcpe.log
Pd        1.081054   -0.400083   -0.048043
P        3.283172   -0.906739   -0.106024
C        3.555728   -1.237506    1.704469
H        3.237726   -2.269191    1.871761
H        4.615908   -1.185304    1.952214
C        2.756064   -0.295590    2.612823
H        3.112399    0.729370    2.486489
H        2.912345   -0.562081    3.658134
P        0.941047   -0.258760    2.205057
H        4.256034    0.098179   -0.309614
H        4.082481   -1.952950   -0.621355
H        0.505626   -1.359996    2.976783
H        0.545057    0.714098    3.151561
7
model-PdZn3H3.log
Pd        0.000120    0.000090   -0.000020
Zn       -0.577656   -2.483553    0.000010
Zn       -1.862534    1.741813    0.000011
Zn        2.439992    0.741607    0.000011
H       -1.696056    0.024974   -0.000027
H        0.870232    1.456223   -0.000049
H        0.826243   -1.481389    0.000003
2
model-ZnH.log
Zn       -1.156042    0.117330   -1.162138
H        0.193320   -0.378209   -1.649299
322
4e
Pd       -6.349774    6.315665    9.479015
Zn       -8.356696    4.908909    9.463290
Zn       -6.924260    7.567717    7.445596
N       -7.431317    7.571463    5.511933
N       -7.153170    9.562652    7.694871
C       -7.821214   10.305853    6.827296
C       -8.276525    9.843397    5.577134
H       -8.797620   10.576711    4.971708
C       -7.021236    6.474003    4.686614
C       -7.858791    5.349364    4.543922
C       -8.258452    8.617038    3.437550
H       -8.531191    7.628600    3.064346
H       -9.050609    9.328176    3.189983
H       -7.353109    8.926843    2.900721
C       -5.770530    6.530407    4.038648
C       -6.534195   10.182139    8.828357
C       -6.225607    4.369265    3.036472
C       -8.111568   11.759100    7.144819
H       -7.212481   12.280672    7.485888
H       -8.513237   12.278758    6.272367
H       -8.846593   11.824311    7.954339
C       -5.393757    5.465638    3.218381
H       -4.430906    5.495479    2.712476
C       -7.444205    4.316028    3.701078
H       -8.088380    3.451007    3.561001
C       -7.260710   10.415176   10.011261
C       -5.158421   10.505275    8.749053
C       -4.551984   11.104416    9.854440
H       -3.498572   11.369869    9.814836
C       -6.604521   11.007409   11.093855
H       -7.156257   11.192575   12.013947
C       -5.265822   11.360992   11.020242
C       -7.981716    8.630997    4.929339
H       -5.479911    6.909715    8.168794
H       -7.357382    5.680179   10.666936
N       -8.015974    2.919481    9.281851
N      -10.338240    4.770390    9.580064
C      -10.976642    3.632689    9.305732
C      -10.356987    2.422754    8.958723
H      -11.030940    1.606767    8.721298
C       -8.993043    2.063477    9.049425
C      -12.490573    3.602672    9.382366
H      -12.875282    2.610348    9.139411
H      -12.834873    3.876758   10.385083
H      -12.929020    4.328393    8.689589
C       -8.705976    0.578982    8.939387
H       -8.788225    0.112328    9.928407
H       -9.439524    0.099346    8.285720
H       -7.701023    0.377839    8.562561
C       -6.707899    2.442465    9.620018
C       -6.461634    1.957269   10.921080
C       -5.662080    2.532065    8.677851
C       -5.171598    1.531704   11.245679
C       -4.392210    2.085001    9.046953
C       -4.141755    1.583126   10.317717
H       -4.970690    1.154100   12.246342
H       -3.580961    2.132173    8.325104
C      -11.087720    5.854731   10.149114
C      -11.724640    6.806077    9.327254
C      -11.161176    5.967281   11.554421
C      -12.463750    7.827558    9.928456
C      -11.939019    6.985660   12.107952
C      -12.594194    7.911017   11.307492
H      -12.957974    8.566252    9.300622
H      -12.021781    7.063725   13.190105
N       -4.585422    6.547147   11.045769
C       -3.520467    7.358787   10.454173
H       -3.198631    6.897179    9.514510
H       -3.913169    8.356685   10.232761
H       -2.648473    7.449975   11.118608
C       -4.089163    5.206965   11.366576
H       -4.885286    4.621604   11.837311
H       -3.806490    4.696715   10.439682
H       -3.211152    5.229427   12.033354
C       -5.196460    7.221662   12.205095
H       -5.681415    8.128251   11.822621
H       -5.992498    6.561807   12.566828
C       -4.347987   10.209951    7.488628
H       -4.719922    9.260281    7.083201
C       -8.716877   10.004249   10.170536
H       -9.081173    9.655104    9.198289
C       -9.210078    5.264001    5.242551
H       -9.186986    5.967078    6.082994
C       -4.808451    7.695289    4.235589
H       -5.341769    8.496559    4.759304
C      -11.621314    6.777235    7.809278
H      -11.120349    5.845236    7.523454
C      -10.411917    5.030561   12.494451
H       -9.774515    4.377389   11.888256
C       -5.903594    3.056599    7.270558
H       -6.741252    3.760926    7.324200
C       -7.535401    1.924759   12.001843
H       -8.502420    2.152889   11.540733
C       -4.239559    7.592089   13.353113
H       -3.549745    8.380665   13.030664
H       -3.622561    6.732445   13.643205
N       -4.905562    8.078202   14.576657
C       -5.737335    9.256970   14.323850
H       -6.630055    9.017743   13.721145
H       -6.070304    9.673107   15.280068
H       -5.148113   10.013964   13.795941
C       -5.706457    7.041510   15.229773
H       -5.078406    6.169070   15.438004
H       -6.082780    7.432892   16.179456
H       -6.572441    6.725639   14.623210
Pd       -3.168399    8.812616   16.075843
Zn       -3.057798    8.693652   18.546421
Zn       -1.121196   10.156036   15.795812
N       -0.182163   11.867802   16.228223
N        0.455159    9.304984   14.850537
C        1.676342    9.802542   14.938391
C        1.996982   11.009578   15.594789
H        3.050302   11.267540   15.593962
C       -0.955528   13.032583   16.551753
C       -1.151059   13.421944   17.892415
C        1.786315   13.325627   16.434429
H        1.637964   13.563328   17.492184
H        2.858247   13.299441   16.229755
H        1.339706   14.144944   15.861553
C       -1.533557   13.777695   15.502048
C        0.210212    8.228480   13.938200
C       -2.447918   15.328779   17.129598
C        2.835499    9.121236   14.236948
H        2.907554    9.480540   13.203239
H        3.776100    9.362433   14.738892
H        2.715728    8.036506   14.197510
C       -2.257914   14.929485   15.813751
H       -2.690736   15.520476   15.008964
C       -1.907645   14.566087   18.155802
H       -2.064555   14.872949   19.188222
C        0.011869    6.922604   14.428018
C        0.132366    8.499400   12.555477
C       -0.083393    7.436511   11.677740
H       -0.134232    7.628429   10.607693
C       -0.211490    5.893510   13.509901
H       -0.350291    4.877779   13.871387
C       -0.246842    6.138721   12.143880
C        1.134079   12.003771   16.080179
H       -2.660891   10.001235   14.991422
H       -3.503682    7.646288   17.240893
N       -4.600240    9.549382   19.542483
N       -2.022217    8.225483   20.195601
C       -2.329410    8.736833   21.386176
C       -3.423939    9.576711   21.648146
H       -3.497437    9.939906   22.666791
C       -4.524447    9.875356   20.821035
C       -1.465425    8.402989   22.587367
H       -1.921555    8.772763   23.507717
H       -1.310789    7.323881   22.679838
H       -0.475808    8.859835   22.485464
C       -5.697224   10.558419   21.493037
H       -6.541153    9.864988   21.580280
H       -5.429095   10.902091   22.494295
H       -6.047480   11.410633   20.904204
C       -5.859161    9.663043   18.867289
C       -6.755367    8.573683   18.920929
C       -6.177150   10.817686   18.125806
C       -7.956942    8.658332   18.215421
C       -7.398011   10.860112   17.448010
C       -8.283839    9.791813   17.482248
H       -8.654106    7.822924   18.247306
H       -7.656851   11.750838   16.878398
C       -0.997311    7.222390   20.138295
C        0.364135    7.577358   20.078515
C       -1.387337    5.863369   20.141208
C        1.321423    6.559578   20.084457
C       -0.392943    4.884700   20.159299
C        0.954485    5.223748   20.142513
H        2.376730    6.822386   20.044357
H       -0.673379    3.835243   20.176393
C        0.221341    9.914592   11.996117
H        0.602840   10.576758   12.780662
C        0.096192    6.610344   15.914135
H       -0.165560    7.523643   16.458843
C       -0.571430   12.643300   19.065022
H        0.068625   11.852139   18.660206
C       -1.398478   13.372051   14.039618
H       -0.870666   12.412699   13.998610
C        0.834140    9.022612   19.985768
H       -0.035756    9.670838   20.135005
C       -2.858422    5.457615   20.131857
H       -3.404529    6.224781   19.569572
C       -5.241444   12.014204   18.034963
H       -4.342300   11.783199   18.615038
C       -6.464146    7.315843   19.732482
H       -5.516006    7.460886   20.261700
H       -3.019083   16.226202   17.354486
H       -0.410819    5.322455   11.443723
H       -9.227512    9.843987   16.944769
H        1.714223    4.446214   20.158370
H      -13.191440    8.700984   11.756207
H       -3.145643    1.237616   10.583931
H       -5.921959    3.553155    2.385445
H       -4.774123   11.832168   11.868936
C        1.171031   10.026624   10.797487
H        2.162818    9.619385   11.025185
H        0.784640    9.490848    9.922338
H        1.291962   11.077111   10.508767
C       -1.177808   10.418530   11.615668
H       -1.615040    9.796173   10.823723
H       -1.858660   10.395076   12.475887
H       -1.127706   11.450896   11.243783
C        1.525870    6.219115   16.310876
H        2.234134    7.034460   16.124179
H        1.570236    5.971730   17.377790
H        1.859896    5.342723   15.740091
C       -0.895400    5.533056   16.359862
H       -0.880494    5.458833   17.452825
H       -1.916974    5.785079   16.050517
H       -0.639586    4.542961   15.960912
C        0.283989   13.520565   19.989764
H       -0.328035   14.263758   20.514739
H        0.771258   12.900226   20.752033
H        1.064366   14.063104   19.444949
C       -1.685270   11.972667   19.874965
H       -2.239136   11.249629   19.265569
H       -1.278712   11.441629   20.743330
H       -2.405685   12.712347   20.247948
C       -0.565484   14.386379   13.246090
H       -0.451304   14.058526   12.205560
H       -1.043939   15.373425   13.235946
H        0.436613   14.503880   13.674527
C       -2.775635   13.170698   13.394343
H       -3.369067   14.092740   13.412467
H       -2.665202   12.868607   12.345931
H       -3.342517   12.392069   13.919891
C        1.881975    9.379103   21.049314
H        2.091913   10.455388   21.023714
H        1.554134    9.120670   22.062183
H        2.829687    8.858257   20.867816
C        1.398367    9.314656   18.590465
H        1.762912   10.346123   18.519641
H        2.239301    8.648694   18.357879
H        0.639839    9.171195   17.812749
C       -3.106344    4.124066   19.419234
H       -2.719336    3.273238   19.992849
H       -4.182918    3.964586   19.294903
H       -2.644944    4.106977   18.425380
C       -3.454578    5.417741   21.545764
H       -2.908095    4.704200   22.175622
H       -3.424436    6.398758   22.031075
H       -4.504368    5.099167   21.507638
C       -5.864878   13.286223   18.624554
H       -6.168951   13.154163   19.669335
H       -5.139989   14.108294   18.582373
H       -6.752155   13.594065   18.057450
C       -4.803987   12.266452   16.588240
H       -4.097031   13.102211   16.545884
H       -4.311910   11.381677   16.169328
H       -5.663246   12.518771   15.951393
C       -7.546461    7.058784   20.789695
H       -8.514578    6.833665   20.326350
H       -7.270633    6.201527   21.415446
H       -7.686578    7.924947   21.446118
C       -6.303266    6.086954   18.829298
H       -7.209581    5.907652   18.237019
H       -5.464004    6.209708   18.134751
H       -6.119688    5.190556   19.434915
C       -4.543798   11.280699    6.405311
H       -5.580967   11.337690    6.062581
H       -4.248795   12.268609    6.781373
H       -3.920354   11.052577    5.531125
C       -2.849806   10.029488    7.754861
H       -2.351029    9.687981    6.840814
H       -2.368911   10.969967    8.050771
H       -2.660302    9.287050    8.537963
C       -8.835464    8.833092   11.152052
H       -9.875851    8.498438   11.227846
H       -8.223914    7.983731   10.826898
H       -8.502230    9.131637   12.156390
C       -9.617994   11.159784   10.624242
H       -9.364081   11.489973   11.638811
H       -9.541178   12.032528    9.965543
H      -10.663942   10.830350   10.638470
C       -4.302619    8.273680    2.908614
H       -3.700193    9.170964    3.093304
H       -3.669522    7.559219    2.369226
H       -5.130725    8.550506    2.246083
C       -3.629259    7.269190    5.121179
H       -3.971760    6.926154    6.104991
H       -3.068670    6.448159    4.656610
H       -2.937454    8.107674    5.270925
C      -10.351810    5.688388    4.308232
H      -10.365648    5.063943    3.405903
H      -11.319643    5.571746    4.811430
H      -10.261907    6.733587    3.994114
C       -9.501462    3.872919    5.812889
H       -8.701769    3.530650    6.477500
H      -10.429154    3.889241    6.396426
H       -9.630890    3.122814    5.022927
C      -11.371086    4.129657   13.281934
H      -12.040967    4.721701   13.917766
H      -11.992414    3.524700   12.611274
H      -10.810241    3.445443   13.930588
C       -9.497676    5.822109   13.440209
H      -10.070312    6.506798   14.077044
H       -8.944726    5.142977   14.099353
H       -8.771369    6.417299   12.873123
C      -10.761363    7.945441    7.311141
H      -10.666953    7.932305    6.219079
H      -11.203809    8.908758    7.596570
H       -9.752102    7.906234    7.738990
C      -12.996287    6.805167    7.128519
H      -12.885338    6.707865    6.042205
H      -13.644298    5.993306    7.477839
H      -13.519092    7.749887    7.318418
C       -4.713890    3.833544    6.701022
H       -5.007276    4.318480    5.762976
H       -4.384683    4.613459    7.397766
H       -3.861541    3.179034    6.477556
C       -6.297671    1.915144    6.323663
H       -5.509782    1.151413    6.294122
H       -7.228135    1.428303    6.637598
H       -6.442807    2.297214    5.306702
C       -7.655446    0.549845   12.671143
H       -6.757227    0.302619   13.249164
H       -8.504698    0.538115   13.364235
H       -7.804227   -0.248236   11.935018
C       -7.265623    3.008633   13.053750
H       -8.048863    3.003430   13.822580
H       -6.303202    2.838771   13.553568
H       -7.238946    4.005040   12.595889
162
4e'
Pd       -6.399172    6.273306    9.641851
Zn       -8.432865    4.897926    9.561039
Zn       -6.750411    7.276264    7.426255
N       -7.065046    7.084765    5.460091
N       -6.957843    9.289592    7.441012
C       -7.518726    9.947961    6.440039
C       -7.859977    9.362748    5.205135
H       -8.302281   10.034716    4.478064
C       -6.612148    5.898658    4.794687
C       -7.467269    4.783216    4.687521
C       -8.880920    4.800645    5.255157
H       -8.916936    5.588407    6.016227
C       -7.661405    7.918200    3.217010
H       -7.923238    6.900678    2.922493
H       -8.405930    8.612427    2.819286
H       -6.699894    8.154281    2.744137
C       -5.306395    5.860847    4.265054
C       -9.267690    3.484264    5.934979
H       -8.546719    3.199331    6.707950
H      -10.246567    3.580858    6.418300
H       -9.342383    2.657070    5.218329
C       -6.418711   10.013912    8.552188
C       -8.703916   10.017701    9.724670
H       -8.996069    9.561593    8.772422
C       -5.731678    3.615255    3.453279
H       -5.393838    2.728816    2.922104
C       -4.332433    7.020956    4.427199
H       -4.887858    7.884823    4.809336
C       -7.802876   11.430235    6.576837
H       -6.926882   11.972658    6.944549
H       -8.111160   11.861031    5.621867
H       -8.606948   11.589279    7.303497
C       -4.887706    4.707647    3.599088
H       -3.881896    4.664514    3.186337
C       -7.008010    3.658172    3.999586
H       -7.662894    2.797108    3.887843
C       -7.229339   10.382444    9.641677
C       -3.252928    6.670227    5.460402
H       -2.683337    5.786811    5.145355
H       -2.547236    7.502007    5.577685
H       -3.693451    6.452529    6.440920
C       -5.032761   10.300572    8.552628
C       -8.932828    8.974587   10.824346
H       -8.673451    9.384433   11.810535
H       -9.984509    8.668467   10.850905
H       -8.319083    8.083032   10.653031
C       -2.670084    9.665552    7.813334
H       -2.575941    9.005341    8.682407
H       -2.109287    9.215407    6.986752
H       -2.180708   10.617953    8.050596
C       -9.914909    5.146924    4.174559
H       -9.861429    4.431317    3.344284
H      -10.929361    5.103224    4.589883
H       -9.764219    6.151233    3.764897
C       -4.132289    9.860768    7.400428
H       -4.502752    8.886861    7.056484
C       -4.499235   11.000065    9.635681
H       -3.439770   11.240289    9.651532
C       -9.607589   11.234370    9.962287
H       -9.456524   12.019627    9.212647
H      -10.659599   10.926168    9.930651
H       -9.425625   11.680806   10.947435
C       -6.644629   11.072943   10.707345
H       -7.263587   11.365594   11.553330
C       -5.295357   11.391259   10.706851
H       -4.859685   11.937672   11.539890
C       -3.689531    7.441128    3.099954
H       -4.444329    7.657269    2.335187
H       -3.082648    8.342901    3.243537
H       -3.028527    6.661130    2.703906
C       -4.198371   10.825367    6.207407
H       -3.901820   11.837125    6.512078
H       -3.511714   10.496317    5.416769
H       -5.200313   10.876207    5.771491
C       -7.531022    8.085263    4.719581
H       -5.390567    6.713295    8.372147
H       -7.539357    5.775713   10.777974
N       -8.136198    2.892435    9.609901
N      -10.421011    4.806846    9.478846
C      -11.061547    3.659800    9.253291
C      -10.446214    2.408672    9.098216
H      -11.115907    1.585598    8.873545
C       -9.109624    2.035603    9.363954
C      -12.575146    3.667902    9.165899
H      -12.962828    2.662047    8.993588
H      -13.017576    4.061841   10.086653
H      -12.912046    4.317661    8.351444
C       -8.856494    0.542227    9.429781
H       -9.062314    0.176828   10.443103
H       -9.527505    0.014992    8.746222
H       -7.822770    0.285146    9.189946
C       -6.882717    2.425888   10.123441
C       -6.781708    2.063097   11.482476
C       -5.746373    2.403681    9.288227
C       -5.541818    1.651985   11.976871
C       -4.531519    1.976208    9.826843
C       -4.422454    1.598799   11.159182
H       -5.452454    1.369545   13.024003
H       -3.651182    1.938659    9.190475
H       -3.466802    1.267248   11.558187
C       -5.834491    2.781973    7.817487
H       -6.655961    3.499575    7.712892
C       -7.960900    2.146897   12.444087
H       -8.870916    2.339763   11.865981
C       -6.161371    1.552343    6.959335
H       -6.196423    1.826807    5.898879
H       -5.393273    0.778896    7.088584
H       -7.129747    1.114322    7.227033
C       -4.575373    3.476399    7.292803
H       -3.720964    2.790389    7.229052
H       -4.761551    3.859333    6.282945
H       -4.298979    4.323470    7.931665
C       -7.778378    3.324461   13.409912
H       -6.874730    3.194679   14.019218
H       -7.687342    4.271623   12.864271
H       -8.635199    3.401024   14.091423
C       -8.176784    0.844382   13.224861
H       -8.263455   -0.019745   12.556526
H       -7.348810    0.645739   13.915538
H       -9.093680    0.907805   13.822344
C      -11.192394    5.957509    9.856933
C      -11.709657    6.836799    8.884836
C      -11.409363    6.208013   11.229171
C      -12.465753    7.933973    9.304190
C      -12.199937    7.297786   11.597489
C      -12.731210    8.158968   10.647445
H      -12.866441    8.618973    8.559639
H      -12.392266    7.483610   12.652175
H      -13.339447    9.006817   10.952908
C      -10.805102    5.341467   12.327417
H      -10.126429    4.620655   11.857964
C       -9.978032    6.190198   13.302107
H       -9.527123    5.558163   14.075317
H       -9.172627    6.715851   12.775143
H      -10.596196    6.940719   13.808692
C      -11.879198    4.539511   13.072633
H      -11.420580    3.904843   13.840936
H      -12.596810    5.203622   13.570145
H      -12.439768    3.890132   12.390183
C      -11.464525    6.647617    7.395067
H      -10.970345    5.679316    7.255232
C      -10.524397    7.736275    6.864270
H       -9.561203    7.719912    7.388609
H      -10.329390    7.605500    5.793607
H      -10.959451    8.734402    7.004641
C      -12.768493    6.636474    6.585951
H      -12.560280    6.421595    5.531258
H      -13.474247    5.883004    6.953611
H      -13.273531    7.608702    6.626067
N       -4.795588    6.600686   11.342341
C       -3.626534    7.316630   10.834710
H       -3.179796    6.752871   10.010176
H       -3.935164    8.297823   10.461331
H       -2.868900    7.456260   11.628127
C       -4.398003    5.282489   11.836172
H       -5.274074    4.744319   12.209535
H       -3.965922    4.694952   11.020377
H       -3.654380    5.369049   12.650101
C       -5.413121    7.379199   12.416088
H       -5.740404    8.348717   12.025424
H       -6.287013    6.845446   12.801068
H       -4.701234    7.548639   13.244976
223
PdZn3H3
Pd       11.776657    4.092277    6.525933
H       12.217001    3.622436    4.921670
H       12.577871    3.510989    7.934903
H       10.513150    5.150432    6.913384
N        8.991145    4.371619    3.686110
C        7.782421    4.779016    3.315451
C        7.147319    5.938697    3.790888
H        6.151745    6.113089    3.400427
C        7.701066    7.007302    4.522106
N        8.873554    6.970624    5.144618
C        7.016939    3.990539    2.270914
H        7.539909    4.010697    1.309082
H        6.014836    4.400791    2.131359
H        6.931497    2.938849    2.562337
C        6.873974    8.279290    4.533516
H        6.572056    8.547480    5.549079
H        5.977322    8.163212    3.921961
H        7.456461    9.121582    4.145917
C        9.622616    3.373522    2.867819
C       10.373395    3.805212    1.756052
C       10.938467    2.845609    0.916500
H       11.503480    3.167211    0.043594
C       10.799023    1.489743    1.176304
H       11.248275    0.757760    0.509719
C       10.084214    1.078479    2.292881
H        9.978933    0.015767    2.503324
C        9.475368    2.001232    3.145055
C       10.580951    5.277910    1.429833
H       10.051943    5.871636    2.181978
C       12.067686    5.645702    1.500683
H       12.492084    5.436160    2.491157
H       12.214477    6.711473    1.284470
H       12.655171    5.079341    0.767862
C        9.992649    5.646226    0.061823
H       10.115162    6.718669   -0.132046
H        8.922157    5.416001    0.009076
H       10.492658    5.102973   -0.749157
C        8.671238    1.500284    4.333220
H        8.095513    2.347857    4.716202
C        7.671594    0.400359    3.956143
H        7.020318    0.704164    3.127803
H        7.037149    0.161086    4.817816
H        8.179512   -0.524915    3.659775
C        9.603294    1.017955    5.450610
H       10.195375    0.152124    5.124292
H        9.030900    0.724387    6.341015
H       10.305343    1.809436    5.740987
C        9.343687    8.201375    5.715277
C        8.873030    8.644384    6.967393
C        9.216493    9.929455    7.393664
H        8.837144   10.292564    8.346937
C       10.038002   10.746927    6.632160
H       10.284490   11.749303    6.973697
C       10.580486   10.257751    5.450779
H       11.263854   10.882875    4.882563
C       10.259378    8.984225    4.978565
C        8.052083    7.761982    7.898971
H        7.797352    6.841502    7.360006
C        6.746550    8.416543    8.370108
H        6.942171    9.306445    8.979999
H        6.177173    7.714344    8.990816
H        6.105676    8.721308    7.535935
C        8.900543    7.376369    9.119765
H        9.809944    6.839833    8.824173
H        8.330523    6.736160    9.803682
H        9.207853    8.268654    9.680188
C       10.873019    8.477421    3.677800
H       10.974330    7.387329    3.765395
C       12.277338    9.037851    3.426472
H       12.247374   10.090307    3.118339
H       12.767768    8.474741    2.624458
H       12.903881    8.961533    4.321818
C        9.969971    8.765585    2.470436
H        9.013333    8.236114    2.535694
H       10.461070    8.451539    1.540994
H        9.764874    9.841192    2.395431
N       15.422650    3.331570    4.647048
C       16.528411    2.766196    5.104694
C       16.548588    1.567344    5.841902
H       17.522987    1.248913    6.193415
C       15.515240    0.622057    5.975934
N       14.243365    0.833520    5.647993
C       17.872520    3.392527    4.798869
H       18.065602    3.380418    3.721094
H       18.678554    2.854803    5.302239
H       17.894107    4.440848    5.113537
C       15.940935   -0.733473    6.503989
H       15.524071   -0.898499    7.501693
H       17.028595   -0.800171    6.569569
H       15.575428   -1.542426    5.865372
C       15.527606    4.397757    3.693492
C       15.575974    4.090660    2.318387
C       15.587805    5.140087    1.398026
H       15.624383    4.914262    0.333672
C       15.549328    6.464293    1.812838
H       15.545145    7.268658    1.080999
C       15.540991    6.752739    3.170786
H       15.539288    7.790759    3.497744
C       15.553062    5.735681    4.127200
C       15.642949    2.658927    1.805278
H       15.621114    1.986721    2.669694
C       14.431460    2.326054    0.930960
H       13.495320    2.453535    1.484476
H       14.483842    1.288446    0.577792
H       14.388602    2.974214    0.045907
C       16.945519    2.392523    1.039462
H       17.007500    3.007195    0.133173
H       16.999814    1.340610    0.733385
H       17.828905    2.611269    1.649750
C       15.620824    6.092784    5.600541
H       15.802228    5.173008    6.168018
C       16.775390    7.058186    5.898128
H       17.734908    6.673220    5.531899
H       16.857794    7.218334    6.978241
H       16.611887    8.036246    5.429618
C       14.298262    6.671719    6.098493
H       14.087263    7.638168    5.621219
H       14.344726    6.825885    7.179469
H       13.456360    5.998368    5.888662
C       13.351071   -0.293505    5.642731
C       12.721106   -0.707358    6.830203
C       11.870155   -1.814896    6.794917
H       11.375962   -2.135155    7.709826
C       11.644444   -2.507811    5.618109
H       10.985317   -3.372350    5.605911
C       12.261668   -2.084241    4.446855
H       12.070227   -2.632288    3.529701
C       12.899945    0.024985    8.149304
H       13.642553    0.817579    8.005979
C       13.393804   -0.896947    9.273045
H       12.643418   -1.656100    9.525746
H       13.589191   -0.316486   10.183337
H       14.314371   -1.427303    9.007068
C       11.584739    0.692829    8.558010
H       11.209449    1.349848    7.769226
H       11.732870    1.302970    9.456293
H       10.808279   -0.050426    8.780309
N       12.417894    5.495328   10.376951
C       11.877862    5.859152   11.526698
C       10.542880    5.587975   11.888834
H       10.196118    6.090686   12.784921
C        9.657077    4.662689   11.332498
N        9.927014    3.865867   10.292939
C       12.683421    6.626680   12.558991
H       13.719624    6.280298   12.594353
H       12.234999    6.506223   13.547677
H       12.706752    7.696550   12.326833
C        8.296200    4.588079   12.002198
H        7.552035    5.045650   11.340067
H        8.294138    5.139954   12.944733
H        7.970804    3.563470   12.191774
C       13.755317    5.917643   10.093844
C       14.794187    4.964255   10.104258
C       16.096750    5.400304    9.854166
H       16.914423    4.684788    9.870409
C       16.370968    6.737784    9.600402
H       17.394722    7.060672    9.425635
C       15.332799    7.659313    9.564594
H       15.553937    8.700604    9.341658
C       14.011955    7.273511    9.798280
C       14.529779    3.503170   10.448881
H       13.510662    3.262517   10.127332
C       15.459683    2.530259    9.718579
H       16.495489    2.606206   10.070979
H       15.453371    2.702301    8.634949
H       15.134327    1.498685    9.900824
C       14.585443    3.274941   11.965381
H       15.578247    3.523846   12.360791
H       14.378313    2.223585   12.203238
H       13.845417    3.889309   12.491051
C       12.898114    8.311469    9.690786
H       12.007375    7.920210   10.191219
C       13.257086    9.642292   10.363998
H       13.616268    9.503757   11.390670
H       12.376962   10.294722   10.393681
H       14.036680   10.178472    9.810310
C       12.501558    8.555255    8.230399
H       13.344644    8.961485    7.657961
H       11.677641    9.273704    8.175902
H       12.174799    7.630994    7.739152
C        9.091464    2.704768   10.149722
C        7.987066    2.701280    9.279094
C        7.208813    1.543268    9.184816
H        6.352808    1.531219    8.512665
C        7.491849    0.421191    9.946604
H        6.869572   -0.466871    9.868206
C        8.573252    0.442328   10.820006
H        8.786021   -0.439915   11.418092
C        9.391408    1.565358   10.937226
C        7.581372    3.920395    8.463613
H        8.307853    4.714751    8.664492
C        6.186176    4.432324    8.848006
H        5.414610    3.691304    8.605807
H        5.950337    5.347370    8.289949
H        6.103029    4.653182    9.917474
C        7.623196    3.617279    6.965352
H        8.613270    3.253012    6.677565
H        7.385930    4.513641    6.374588
H        6.889667    2.846689    6.693828
C       10.566318    1.538627   11.916962
H       11.340245    2.209999   11.521050
C       11.182354    0.142090   12.076529
H       10.549335   -0.505762   12.695377
H       12.151265    0.221171   12.584070
H       11.339382   -0.356497   11.116668
C       10.186454    2.049998   13.317009
H        9.953260    3.116715   13.329404
H       11.022198    1.890966   14.009201
H        9.319896    1.498875   13.703922
Zn        9.925195    5.235329    5.238804
Zn       11.448651    4.310105    9.035272
Zn       13.621991    2.730036    5.360082
C       13.113029   -0.977920    4.426668
C       13.759275   -0.537973    3.113236
H       13.668600    0.556054    3.061381
C       13.061929   -1.121760    1.880200
H       13.265871   -2.194833    1.776748
H       11.977923   -0.981788    1.915318
H       13.437891   -0.632963    0.974800
C       15.252868   -0.891511    3.026554
H       15.638767   -0.638510    2.030468
H       15.861560   -0.353028    3.756862
H       15.400144   -1.968991    3.175927

