84
3a.log
Cr        4.365857   21.512426    5.284143
Al        6.761991   21.333567    5.821616
N        7.967845   19.838105    5.975550
O        5.075349   21.364272    2.321687
N        8.122389   22.634194    6.242378
O        3.869220   21.685754    8.291664
C        7.038008   24.642693    7.149016
C        7.436340   18.548668    5.606840
O        1.410550   21.727737    4.686080
C        9.258904   19.885525    6.350661
C        6.748919   26.003306    7.017506
H        6.195638   26.508030    7.803831
C        9.391970   22.374023    6.602212
O        4.094872   18.477485    5.470187
C        7.757699   23.291265    2.932638
H        7.172137   22.578097    3.523659
H        8.213150   22.737989    2.103900
H        7.040132   24.005846    2.514352
C        4.813081   21.395910    3.457859
C        7.298864   18.245175    4.238213
C        4.565931   23.383991    5.125341
C        2.548215   21.644498    4.914913
C        7.066517   17.639059    6.615816
C       10.070255   18.623639    6.390327
H        9.716184   17.941010    7.169095
H       11.121492   18.843802    6.578321
H        9.984125   18.076099    5.446825
C       10.329958   23.507169    6.900123
H       10.623193   24.019872    5.977222
H       11.235692   23.142405    7.386057
H        9.860714   24.265439    7.532327
C        9.908690   21.077621    6.681650
H       10.945903   20.992147    6.983413
C        4.067870   21.634237    7.143229
C        6.813862   16.978730    3.900770
H        6.695114   16.714145    2.854675
C        7.664140   19.254110    3.161561
H        7.279102   20.235140    3.489252
C        6.586998   23.865325    8.371839
H        6.321131   22.851221    8.034284
C        8.807936   24.000578    3.787248
H        9.465039   23.221406    4.199480
C        7.755332   24.023141    6.110001
C        8.132418   24.717287    4.943644
C        7.810394   26.072157    4.859070
H        8.088529   26.633322    3.971590
C        6.588566   16.388574    6.222759
H        6.295750   15.667045    6.980060
C        7.120306   18.027509    8.082311
H        7.976327   18.699795    8.228056
C        6.471244   16.056060    4.879731
H        6.095867   15.077646    4.593953
C        7.010363   18.961358    1.817520
H        7.453868   18.080206    1.340121
H        7.152626   19.808383    1.141163
H        5.934517   18.794099    1.913539
C        7.137619   26.714366    5.891185
H        6.899829   27.770981    5.808189
C        9.176334   19.404706    2.979026
H        9.673147   19.810204    3.864925
H        9.392733   20.082498    2.146790
H        9.636544   18.437838    2.744390
C        5.868808   18.819051    8.460205
H        5.750575   19.704111    7.826596
H        5.906525   19.155851    9.501197
H        4.965569   18.214253    8.326387
C        7.704707   23.712940    9.404612
H        8.554661   23.143144    9.017486
H        7.337218   23.190307   10.293396
H        8.074545   24.694138    9.724362
C        7.312445   16.842542    9.020987
H        6.429238   16.195926    9.045092
H        7.476746   17.192396   10.044079
H        8.168697   16.223721    8.733050
C        9.674274   24.911628    2.926121
H       10.233936   24.322017    2.194511
H       10.393527   25.480026    3.524650
H        9.071716   25.630130    2.360922
C        5.340731   24.453078    9.021985
H        5.556832   25.402132    9.524913
H        4.949571   23.765330    9.775421
H        4.548017   24.630676    8.289079
C        4.236389   19.630534    5.398214
O        4.636055   24.535149    4.967432
91
3b.log
Mn        1.209133   15.667263    4.754936
Al        2.451264   15.443200    6.673364
O        0.270485   12.893901    4.908336
N        3.279600   16.718973    7.886633
N        3.114642   13.926540    7.680145
O        3.650393   15.056903    3.233643
C        2.498705   12.655262    7.388827
C        3.104644   20.291321    6.831626
H        3.669819   21.004864    6.236302
C        2.838836   18.078934    7.739343
C        3.591882   18.988928    6.974977
C        0.837643   17.357784    3.528734
H        1.520784   17.669756    2.748647
C        1.909180   20.680100    7.418815
H        1.545330   21.696079    7.294847
C        2.993688   11.881976    6.324024
C        1.406994   12.232756    8.169140
C        1.374042   10.169274    6.898530
H        0.940277    9.190953    6.711636
C        1.607477   18.447392    8.326184
C        1.167320   19.761640    8.152950
H        0.223547   20.071658    8.591218
C        4.851408   18.577462    6.237574
H        5.186116   17.613610    6.640470
C        0.777686   17.443173    9.111265
H        0.779552   16.503553    8.532033
C        2.420758   10.626856    6.109597
H        2.787742   10.008405    5.295470
C        0.773262   13.141708    9.205731
H        1.516257   13.891920    9.510480
C        4.002119   13.958891    8.684517
C       -0.848701   16.255307    4.656661
C        4.218639   16.448825    8.808357
C        4.353560   12.693475    9.410516
H        3.530126   12.402818   10.073454
H        5.245939   12.829953   10.023018
H        4.504723   11.854005    8.727526
C        4.588533   15.144948    9.146361
H        5.339580   15.041472    9.920755
C        4.095888   12.401264    5.421656
H        3.982999   13.493187    5.368830
C        0.880007   17.780102    4.883119
H        1.558802   18.508298    5.307355
C        0.859328   10.976598    7.904364
H        0.012125   10.630243    8.491292
C        1.371191   17.126312   10.486211
H        2.359154   16.663918   10.426475
H        0.720267   16.431569   11.029026
H        1.456653   18.037836   11.088993
C       -0.161212   17.092198    5.578159
H       -0.409435   17.199269    6.626478
C        4.870083   17.575546    9.553756
H        5.448200   18.212045    8.875594
H        5.539156   17.200436   10.328824
H        4.120426   18.225696   10.016130
C        4.538280   18.366994    4.754812
H        3.743821   17.626267    4.617978
H        5.421437   18.020932    4.208769
H        4.202678   19.304819    4.295302
C        0.712301   13.985216    4.882843
C        5.992075   19.576413    6.414477
H        5.765072   20.537050    5.940120
H        6.907206   19.198684    5.949054
H        6.208300   19.777752    7.469341
C       -0.218126   16.414441    3.383351
H       -0.499224   15.899511    2.474145
C       -0.679365   17.859128    9.283122
H       -0.776321   18.703011    9.975462
H       -1.258137   17.032227    9.704951
H       -1.150196   18.150970    8.339658
C        3.982900   11.879096    3.994240
H        4.243680   10.816608    3.927891
H        4.665745   12.427379    3.340691
H        2.970183   12.006660    3.600876
C       -2.035760   15.404602    4.956519
H       -2.051580   14.502624    4.339684
H       -2.966245   15.952805    4.769304
H       -2.043871   15.088275    6.004015
C       -0.404619   13.891561    8.575539
H       -0.095377   14.468540    7.693429
H       -0.865221   14.580344    9.294138
H       -1.173222   13.186547    8.238323
C        5.487416   12.118497    5.988750
H        5.655872   12.622393    6.945561
H        6.262123   12.462625    5.296252
H        5.633605   11.043044    6.145202
C        2.682992   15.277901    3.872294
C        0.328597   12.407703   10.466562
H       -0.503331   11.724092   10.267775
H       -0.018369   13.120340   11.221568
H        1.139940   11.818658   10.906165
82
3c.log
Fe        5.456569    4.136094    8.363229
Al        7.611042    4.142815    9.169596
N        8.857154    2.738054    9.507364
O        2.754364    4.023287    7.216408
C       10.765560    4.166771    9.867469
H       11.831291    4.176022   10.063931
O        6.789995    4.179699    5.743547
C        8.329531    1.395858    9.582555
C        8.111853    0.832048   10.855918
C        5.255630    2.623050    9.277060
C       10.170596    2.907221    9.746130
C       11.047315    1.706854    9.944079
H       10.889560    1.271509   10.937100
H       12.100286    1.978172    9.859758
H       10.816467    0.915779    9.226296
O        5.042965    1.633475    9.862722
C        3.822016    4.068995    7.673048
C        6.283014    4.158666    6.802799
C        8.343050    1.632119   12.125224
H        9.167824    2.336244   11.950753
C        8.249018    1.303916    7.027252
H        8.261841    2.396321    7.133639
C        8.020799    0.702893    8.399551
C        7.516152   -0.595528    8.519252
H        7.274501   -1.153325    7.618641
C        7.603354   -0.464704   10.918316
H        7.422687   -0.920996   11.887462
C        7.313628   -1.177841    9.761319
H        6.918076   -2.187107    9.830658
C        7.130757    0.966567    6.047436
H        7.132833   -0.094819    5.777184
H        7.252990    1.540130    5.125257
H        6.149578    1.211132    6.466015
C        9.608880    0.892532    6.461309
H       10.437700    1.232304    7.091003
H        9.756772    1.316755    5.463336
H        9.681287   -0.197785    6.375665
C        8.734097    0.772650   13.322394
H        7.903595    0.145358   13.661877
H        9.019015    1.405731   14.167631
H        9.576524    0.111527   13.094946
C        7.105364    2.467992   12.452017
H        6.839724    3.151171   11.634761
H        7.264750    3.072571   13.351077
H        6.232634    1.827477   12.613960
N        8.823525    5.559370    9.562649
C        8.264774    6.889341    9.621582
C        7.932435    7.440654   10.871568
C       10.130295    5.412403    9.843054
C       10.950810    6.617248   10.190458
H       10.703980    6.960598   11.201950
H       12.016107    6.385477   10.163339
H       10.743481    7.459071    9.525021
C        8.049045    6.652709   12.162835
H        8.708397    5.789892   11.992033
C        8.374057    6.968700    7.072488
H        8.263242    5.880012    7.165100
C        8.037028    7.581833    8.417357
C        7.506623    8.871017    8.498539
H        7.323103    9.427145    7.583633
C        7.399569    8.730597   10.895939
H        7.124001    9.173045   11.850104
C        7.197783    9.446159    9.724077
H        6.781616   10.448676    9.764070
C        7.427370    7.410404    5.963569
H        7.579029    8.460770    5.691839
H        7.597772    6.812074    5.065062
H        6.381299    7.281426    6.257215
C        9.828812    7.236374    6.684341
H       10.533374    6.793259    7.395445
H       10.049230    6.816397    5.698005
H       10.028947    8.313278    6.642153
C        8.653398    7.468795   13.302584
H        7.992196    8.285093   13.610703
H        8.814439    6.838741   14.182431
H        9.614614    7.914820   13.025806
C        6.674328    6.109784   12.558178
H        6.258672    5.451332   11.787220
H        6.727242    5.545875   13.495270
H        5.959647    6.928760   12.691575
C        5.192327    5.693527    9.181506
O        4.933493    6.712891    9.690753
132
3d.log
Fe        2.171956    9.093484    6.063447
P        0.395919    7.836637    6.523847
Al        3.825596   10.626545    5.799107
O        0.379157   11.414931    6.208732
N        4.558165   11.530154    4.278052
N        4.908104   11.597049    7.064614
C        5.483161   12.505269    4.296519
C        5.783244   10.269724    8.933876
C        2.830838   11.479612    2.542420
C        5.762709   12.592993    6.786477
C        6.526805   13.263342    7.892394
H        5.961458   13.288380    8.825805
H        6.799552   14.281074    7.607139
H        7.456575   12.722726    8.102796
C        4.092513   11.051859    3.000232
C        4.876299   10.135642    2.277690
C        4.385868    9.679943    1.052519
H        4.969533    8.963369    0.479811
C        6.012577   13.028680    5.479893
H        6.727217   13.836633    5.371444
C        4.788465   11.121826    8.418609
C        3.628549   11.449288    9.147625
C        1.991783   12.457287    3.344286
H        2.132507   12.220401    4.408784
C        6.174201    9.576298    2.830026
H        6.535604   10.246845    3.621822
C        7.000593    9.882720    8.111578
H        7.233239   10.710371    7.430862
C        5.586965    9.739944   10.210344
H        6.333190    9.070988   10.629949
C        3.475042   10.878203   10.413226
H        2.582139   11.098363   10.992738
C        2.609995   12.432288    8.600991
H        2.533686   12.268856    7.517198
C        6.005807   13.050676    3.000890
H        6.677631   12.325115    2.527873
H        6.564778   13.973357    3.162047
H        5.202034   13.233934    2.283120
C        8.243453    9.644146    8.962710
H        8.441771   10.481396    9.639891
H        9.121404    9.508220    8.324222
H        8.151826    8.739572    9.572669
C        2.385560   10.989988    1.312960
H        1.414386   11.299580    0.937509
C        3.157072   10.105934    0.569057
H        2.789999    9.735066   -0.383808
C        7.274674    9.481586    1.776723
H        7.040727    8.733144    1.012599
H        8.221081    9.181851    2.236856
H        7.435451   10.434768    1.261682
C        0.498949   12.337772    3.069492
H        0.238068   12.701742    2.069056
H       -0.063569   12.932021    3.793949
H        0.157581   11.302673    3.156418
C        1.212236   12.237796    9.167824
H        0.885084   11.199542    9.059241
H        0.496788   12.864452    8.629365
H        1.158690   12.507619   10.229140
C        3.068492   13.877968    8.803125
H        3.247129   14.086794    9.864326
H        2.302790   14.575729    8.449489
H        3.990130   14.100200    8.257979
C        5.923462    8.210926    3.473364
H        5.192144    8.271587    4.287616
H        6.851340    7.792469    3.877709
H        5.518111    7.506179    2.739774
C        4.440879   10.029249   10.939102
H        4.298455    9.590155   11.922828
C        2.454602   13.900931    3.139208
H        3.478798   14.063140    3.487637
H        1.808816   14.593092    3.688956
H        2.412513   14.176110    2.078739
C        6.714661    8.667646    7.229789
H        6.457612    7.792317    7.832804
H        7.586431    8.425740    6.612066
H        5.865295    8.839066    6.556704
O        3.834254    7.850045    8.152276
O        2.577673    8.042250    3.347319
C        1.134235   10.501162    6.181264
C        3.174304    8.373744    7.328119
C        2.428964    8.470027    4.432887
C       -0.320614    7.988058    8.264063
H       -0.823234    7.022954    8.457059
C        0.507507    5.975951    6.379845
H       -0.525461    5.615948    6.522745
C       -1.364199    9.098318    8.440485
H       -0.905489   10.068187    8.196347
H       -2.201351    8.971471    7.745915
C       -1.081619    8.272157    5.464674
H       -1.390592    9.236137    5.897477
C       -1.914545    9.126695    9.865207
H       -2.648499    9.935195    9.961950
H       -2.463627    8.190570   10.049081
C       -2.263954    7.305693    5.574751
H       -2.477324    7.055441    6.623110
H       -2.000703    6.357884    5.080480
C        0.785891    8.171807    9.311502
H        1.300367    9.121574    9.105612
H        1.560182    7.407156    9.214351
C       -0.815051    9.268725   10.908715
H       -1.239169    9.244348   11.919379
H       -0.335651   10.252534   10.797374
C        1.848534    3.371073    5.938339
H        2.894326    3.677506    5.791271
H        1.830137    2.278555    5.850930
C       -2.017140    9.164633    3.319454
H       -2.247719   10.132129    3.792210
H       -1.804103    9.381013    2.265620
C        0.234447    8.181146   10.731547
H       -0.214081    7.201117   10.957143
H        1.056795    8.313373   11.445324
C       -0.782865    8.574240    3.993918
H       -0.479176    7.660069    3.465164
H        0.065075    9.262175    3.920709
C       -3.223753    8.241093    3.444321
H       -3.024900    7.314337    2.885774
H       -4.108820    8.693933    2.982852
C       -3.502914    7.889652    4.901379
H       -4.343177    7.189454    4.976105
H       -3.807542    8.797918    5.442935
C        0.986941    5.533723    4.996530
H        2.004638    5.913774    4.839486
H        0.372342    5.984710    4.209037
C        1.367520    5.325362    7.467480
H        0.990831    5.584609    8.462963
H        2.390926    5.721104    7.407302
C        0.986266    4.015135    4.861068
H       -0.045530    3.641350    4.949583
H        1.333532    3.728273    3.862023
C        1.389538    3.805280    7.323659
H        2.028417    3.368237    8.099658
H        0.376312    3.415024    7.503572
172
3e_dimer.log
Co        2.726686    1.197846    7.936191
Al        4.416966    0.649727    3.665569
O        3.772801    1.330149    5.265916
N        2.803026    0.595268    2.584461
N        5.073118    2.325684    2.963144
C        4.919929    2.534391    1.647763
C        1.750190    0.642367    9.711193
H        1.639771   -0.365724   10.093828
C        5.761572    3.330118    3.733003
C        2.837759    1.524951   10.008684
H        3.683871    1.287524   10.642866
C        0.505438    0.794025    3.426974
C        3.996802    1.818035    0.868649
H        4.009738    2.031900   -0.194020
C        1.546889   -0.024882    2.940982
C        5.724853    5.484105    4.822845
H        5.175212    6.370777    5.133320
C        2.457583   -2.370342    2.434622
H        3.384431   -1.797384    2.342090
C       -0.775624    0.246948    3.530815
H       -1.593706    0.875740    3.871844
C        2.610393    2.747078    9.323930
H        3.263407    3.610438    9.320470
C        0.747242    2.230751    3.845913
H        1.809080    2.314879    4.104744
C        5.741421    3.588702    0.967486
H        5.505653    4.586701    1.349955
H        5.580120    3.584054   -0.110923
H        6.806655    3.435629    1.172620
C        2.923472    1.024640    1.317757
C        9.089589    2.251669    2.779959
H        9.815665    2.926188    3.248589
H        8.763569    2.722461    1.845942
H        9.621350    1.330518    2.517259
C        3.303996    1.229075    6.412172
C        7.919484    1.951448    3.714611
H        7.248000    1.250932    3.212250
C        3.556443    4.638192    3.901079
H        3.184690    3.726020    3.420247
C        0.845345    1.322050    8.851510
H       -0.070949    0.920417    8.438162
C        5.041846    4.470530    4.147327
C       -1.021713   -1.084327    3.222229
H       -2.028190   -1.487065    3.300353
C        2.635648   -3.322115    3.618244
H        2.803662   -2.777852    4.554730
H        3.496493   -3.983672    3.467847
H        1.749149   -3.951354    3.759398
C        0.038905   -1.906528    2.875868
H       -0.129453   -2.968888    2.708285
C        1.335503   -1.402962    2.735382
C        2.807521    4.809185    5.222690
H        2.924655    3.934759    5.873368
H        1.738137    4.959275    5.038302
H        3.165754    5.686542    5.773455
C        1.388295    2.616056    8.594704
H        0.956281    3.367092    7.945611
C        8.406214    1.269107    4.988608
H        8.947609    0.343719    4.761274
H        7.572045    1.003691    5.649628
H        9.083742    1.915607    5.556860
C       -0.049293    2.587799    5.098897
H       -1.129633    2.593709    4.918165
H        0.218432    3.589062    5.447832
H        0.164040    1.883996    5.911721
C        1.864096    0.680834    0.311235
H        1.740678   -0.403834    0.226786
H        2.106035    1.088440   -0.670593
H        0.887249    1.067682    0.620184
C        7.079417    5.379861    5.107084
H        7.593819    6.181892    5.629747
C        7.125018    3.190182    4.056094
C        0.467746    3.218984    2.714104
H        1.152797    3.079563    1.869575
H        0.587589    4.251035    3.064213
H       -0.557593    3.113205    2.339823
C        3.267013    5.812093    2.965797
H        3.644219    6.753588    3.381270
H        2.189485    5.930346    2.809809
H        3.728289    5.677444    1.982001
C        2.242719   -3.154819    1.142532
H        3.089164   -3.823922    0.953046
H        2.140798   -2.500751    0.269561
H        1.341843   -3.777455    1.191229
C        7.761682    4.229825    4.739837
H        8.816705    4.123744    4.986355
Co        5.798125   -1.197845    3.473379
Al        4.107846   -0.649727    7.744004
O        4.752021   -1.330147    6.143659
N        5.721783   -0.595269    8.825116
N        3.451692   -2.325681    8.446434
C        3.604883   -2.534391    9.761814
C        6.774621   -0.642370    1.698376
H        6.885042    0.365721    1.315742
C        2.763239   -3.330116    7.676574
C        5.687050   -1.524952    1.400886
H        4.840938   -1.287523    0.766703
C        8.019371   -0.794025    7.982600
C        4.528013   -1.818039   10.540928
H        4.515078   -2.031906   11.603597
C        6.977919    0.024882    8.468592
C        2.799960   -5.484103    6.586732
H        3.349602   -6.370776    6.276259
C        6.067224    2.370341    8.974950
H        5.140376    1.797382    9.067476
C        9.300432   -0.246947    7.878757
H       10.118514   -0.875740    7.537728
C        5.914414   -2.747078    2.085641
H        5.261398   -3.610437    2.089102
C        7.777568   -2.230751    7.563661
H        6.715729   -2.314881    7.304835
C        2.783390   -3.588702   10.442090
H        3.019164   -4.586702   10.059627
H        2.944685   -3.584049   11.520500
H        1.718157   -3.435633   10.236949
C        5.601342   -1.024644   10.091820
C       -0.564772   -2.251668    8.629621
H       -1.290843   -2.926198    8.161000
H       -0.238746   -2.722446    9.563643
H       -1.096540   -1.330518    8.892313
C        5.220818   -1.229073    4.997401
C        0.605327   -1.951446    7.694961
H        1.276812   -1.250927    8.197316
C        4.968369   -4.638189    7.508501
H        5.340121   -3.726016    7.989331
C        7.679464   -1.322054    2.558060
H        8.595758   -0.920421    2.971410
C        3.482966   -4.470527    7.262251
C        9.546521    1.084328    8.187342
H       10.552998    1.487066    8.109218
C        5.889162    3.322119    7.791332
H        5.721147    2.777859    6.854844
H        5.028319    3.983678    7.941731
H        6.775663    3.951357    7.650181
C        8.485902    1.906529    8.533702
H        8.654259    2.968889    8.701283
C        7.189305    1.402962    8.674190
C        5.717292   -4.809184    6.186891
H        5.600158   -3.934758    5.536213
H        6.786676   -4.959274    6.371280
H        5.359061   -5.686541    5.636126
C        7.136511   -2.616059    2.814868
H        7.568522   -3.367096    3.463962
C        0.118587   -1.269111    6.420966
H       -0.422798   -0.343717    6.648302
H        0.952749   -1.003705    5.759932
H       -0.558954   -1.915608    5.852726
C        8.574098   -2.587794    6.310672
H        9.654439   -2.593697    6.491397
H        8.306376   -3.589060    5.961740
H        8.360756   -1.883994    5.497848
C        6.660720   -0.680840   11.098339
H        6.784143    0.403828   11.182786
H        6.418782   -1.088444   12.080168
H        7.637565   -1.067691   10.789389
C        1.445397   -5.379859    6.302489
H        0.930996   -6.181890    5.779824
C        1.399794   -3.190180    7.353479
C        8.057072   -3.218984    8.695467
H        7.372025   -3.079568    9.539999
H        7.937232   -4.251036    8.345356
H        9.082413   -3.113202    9.069743
C        5.257798   -5.812089    8.443786
H        4.880586   -6.753583    8.028317
H        6.335325   -5.930346    8.599770
H        4.796527   -5.677434    9.427583
C        6.282084    3.154812   10.267045
H        5.435637    3.823911   10.456533
H        6.384006    2.500739   11.140013
H        7.182958    3.777450   10.218353
C        0.763131   -4.229823    6.669735
H       -0.291891   -4.123741    6.423214
86
3e.log
Co        4.322645   -0.001902    6.063017
O        6.910838    1.220531    6.261761
C        2.571231   -0.906910    5.410388
H        2.181470   -1.874959    5.697333
C        2.262286    0.339659    6.055279
H        1.637517    0.460736    6.930316
C        2.937244    1.367827    5.357089
H        2.936542    2.420973    5.605336
C        5.862933    0.683984    6.229871
C        3.408020   -0.642647    4.290203
H        3.802581   -1.375511    3.599321
C        3.661265    0.757238    4.276783
H        4.298020    1.280393    3.575060
Al        4.758684   -1.237327    7.874554
N        6.077940   -1.176672    9.297704
N        3.756460   -2.654308    8.750583
C        4.171938   -3.401785    9.786391
C        2.463010   -2.931392    8.189961
C        8.238608   -0.079282    8.852255
C        5.342467   -3.126689   10.498667
H        5.560480   -3.777971   11.336910
C        6.903711    0.002720    9.291457
C        1.047238   -4.209892    6.722817
H        0.913269   -5.019113    6.008870
C        4.890818    1.332978   10.169773
H        4.404885    0.356077   10.034502
C        8.995130    1.092284    8.843037
H       10.026760    1.056560    8.503432
C        8.821624   -1.381443    8.336404
H        8.295703   -2.209883    8.828160
C        3.323839   -4.545347   10.258789
H        3.237720   -5.319454    9.489046
H        3.740163   -4.998373   11.159079
H        2.302768   -4.211113   10.469316
C        6.189037   -2.022436   10.329468
C        1.820223   -1.298221   10.910964
H        0.991614   -1.909977   11.286530
H        2.748170   -1.856783   11.052062
H        1.881535   -0.406580   11.544361
C        1.575336   -0.891575    9.455347
H        2.473854   -0.354755    9.101302
C        3.487406   -4.832293    6.818387
H        4.303318   -4.707875    7.540799
C        2.310892   -3.992708    7.278591
C        8.449042    2.306261    9.242564
H        9.055785    3.207167    9.223034
C        4.089517    2.350114    9.360480
H        4.093283    2.090864    8.295218
H        3.048564    2.375160    9.703848
H        4.495094    3.361795    9.471266
C        7.126271    2.367707    9.655146
H        6.698228    3.319987    9.961903
C        6.325463    1.223056    9.685834
C        3.996216   -4.320721    5.468625
H        4.304784   -3.269334    5.525713
H        4.852107   -4.910282    5.123953
H        3.209789   -4.392730    4.707470
C        0.420966    0.104119    9.416300
H        0.680548    0.997395    9.991684
H        0.168065    0.422625    8.400869
H       -0.485841   -0.315428    9.867094
C        8.568754   -1.523806    6.834605
H        9.022659   -0.693942    6.283849
H        8.991322   -2.461785    6.458736
H        7.498757   -1.511699    6.597414
C        7.226727   -1.776188   11.385019
H        7.129100   -0.764881   11.792238
H        7.136150   -2.495258   12.199671
H        8.240642   -1.838103   10.977558
C       -0.029514   -3.399519    7.052905
H       -1.004680   -3.580797    6.609988
C        1.386507   -2.078216    8.521456
C       10.306355   -1.538398    8.648519
H       10.523851   -1.376094    9.709619
H       10.646757   -2.543590    8.382724
H       10.918846   -0.834857    8.075088
C        3.160006   -6.321268    6.746687
H        2.430417   -6.539801    5.959867
H        4.059469   -6.900072    6.516860
H        2.747200   -6.698758    7.688541
C        4.838041    1.650363   11.663982
H        3.801959    1.726397   12.010942
H        5.335919    0.879676   12.262303
H        5.330228    2.605182   11.880669
C        0.144459   -2.342120    7.938481
H       -0.701880   -1.703617    8.171432
128
3f.log
Cu        5.603211    1.087239    4.775865
Al        6.027412    3.363474    4.635989
F        6.289640   -3.919566    3.453759
N        6.549617   -0.654864    4.940994
F        8.061745   -2.737225    3.800776
F        2.221908   -2.803569    3.532850
C        4.684386   -1.858878    3.915891
H        4.417363   -2.824687    3.518295
F        1.503575   -1.344802    4.961834
C        5.991824   -1.735417    4.397222
N        6.416942    4.791687    5.881715
F        1.558442   -0.867643    2.845214
C        9.968250   -0.501873    6.425133
H       10.972512   -0.186690    6.141649
N        6.561207    4.437752    3.102686
C        7.972571    6.061805    1.916541
H        8.240535    5.291826    1.187290
H        8.842894    6.686365    2.121686
H        7.214294    6.686494    1.433033
F        7.000500   -3.627956    5.472590
N        3.782646    0.348210    4.323085
C        2.230139   -1.491656    3.834173
C        7.438806    5.452146    3.178048
C        6.337604    3.039155    1.069743
C        7.774009    3.435633    8.115003
H        8.225256    3.769075    7.171576
C        2.692531    1.244298    4.477177
C        7.649148   -0.797956    5.836490
C        1.173063    2.867942    3.553583
H        0.793981    3.410380    2.687225
C        7.388566   -1.270592    7.139734
C        5.958010    4.167679    1.821850
C        7.724756    6.657847    6.791390
H        6.850184    7.102226    7.276907
H        8.383733    7.455871    6.448125
H        8.244616    6.085108    7.566762
C        3.635736   -0.928292    4.029664
C        2.218128    1.963646    3.365521
C        6.403437    4.066435    8.240411
C        7.322178    2.004106    1.569508
H        7.607950    2.276286    2.593029
C        3.786379    5.032846    8.495970
H        2.767153    5.389473    8.605196
C        7.311176    5.765374    5.661179
C        4.952427    5.042202    1.354166
C        2.207453    1.525745    5.766883
C        2.876850    1.815717    2.031685
H        3.930057    2.126048    2.091020
H        2.390905    2.438963    1.275568
H        2.881922    0.781598    1.674764
C        8.715747    3.835324    9.248819
H        8.817121    4.921806    9.345957
H        9.712773    3.416291    9.082294
H        8.365327    3.454868   10.214147
C        4.390611    6.174037    2.195159
H        4.989034    6.266171    3.110550
C        9.210610    0.204996    4.138806
H       10.210814    0.644002    4.083851
H        8.471648    0.982442    3.906239
H        9.127978   -0.547557    3.347541
C        5.761522    4.699010    7.160941
C        6.832111   -3.008947    4.285969
C        7.862873    6.003298    4.394603
H        8.609643    6.786519    4.333635
C        4.436150    5.177437    7.268393
C        1.166186    2.443371    5.904906
H        0.780928    2.647816    6.904579
C        3.731468    5.828234    6.089410
H        3.925010    5.196682    5.203971
C        8.941652   -0.374801    5.487557
C        5.706425    3.946466    9.445978
H        6.187614    3.449749   10.285475
C        4.800483    3.728728   -0.681951
H        4.360731    3.564805   -1.661623
C        5.986250   -1.579495    7.562929
H        5.322233   -0.732071    7.346439
H        5.936139   -1.790669    8.634230
H        5.566345   -2.439079    7.030746
C        5.751756    2.850309   -0.185769
H        6.050822    1.987800   -0.777509
C        8.445913   -1.386114    8.039223
H        8.237179   -1.755547    9.043322
C        6.665555    0.623239    1.622189
H        5.748173    0.635282    2.224183
H        7.338700   -0.117733    2.064459
H        6.396987    0.273676    0.618674
C       10.860442   -1.107980    8.703953
H       10.784933   -2.012010    9.315755
H       10.845249   -0.256980    9.397162
H       11.841769   -1.110538    8.221452
C        9.749816   -1.018504    7.701807
C        4.423609    7.522405    1.478767
H        5.431205    7.797125    1.151046
H        4.060981    8.316992    2.138826
H        3.781875    7.520247    0.591049
C        2.958963    5.832178    2.611739
H        2.312076    5.726043    1.732516
H        2.532781    6.621870    3.241387
H        2.905751    4.887787    3.165214
C        0.613975    3.109047    4.809013
C        4.394648    4.804362    0.097021
H        3.617105    5.472273   -0.268594
C        2.841716    0.890412    6.963103
H        2.849229   -0.202529    6.897343
H        2.330836    1.177724    7.885875
H        3.893793    1.206071    7.052851
C        8.596320    1.972500    0.728617
H        8.377339    1.701634   -0.310560
H        9.300007    1.231457    1.121493
H        9.102562    2.943329    0.716435
C        4.413905    4.428527    9.579190
H        3.886073    4.323603   10.522920
C        7.634564    1.916528    8.044847
H        7.203179    1.520031    8.972397
H        8.604224    1.433290    7.890461
H        6.978520    1.612031    7.219668
C        2.220374    5.907669    6.260876
H        1.785971    4.939147    6.519875
H        1.754019    6.239234    5.328527
H        1.943799    6.632439    7.035289
C       -0.531420    4.061876    4.969728
H       -0.447078    4.912801    4.284664
H       -0.590483    4.458036    5.988299
H       -1.492894    3.579327    4.757448
C        4.275281    7.226738    5.783014
H        4.187430    7.873370    6.663908
H        3.696557    7.691555    4.976604
H        5.321956    7.221661    5.468849
110
3g.log
Cu       -1.391690   18.098680    6.597840
Al        0.595983   16.862405    6.473327
Cl       -3.101649   18.017138   10.644862
Cl       -3.399944   15.337223    5.816812
Cl       -2.242396   18.806133    3.079603
Cl       -0.161343   22.101983    6.978539
N       -1.958506   19.883560    5.870491
N        1.619658   15.947293    7.855387
N       -3.124844   17.776844    7.584400
N        1.907164   16.391931    5.112340
C        2.853314   15.433573    7.758752
C       -3.159281   20.428147    6.081920
C       -3.437414   15.346229    7.629524
C        3.036767   15.680545    5.275649
C        3.447773   18.681793    4.302083
H        3.946526   17.893700    4.879645
C        2.224090   18.510897    2.081834
H        2.811092   19.350856    1.720481
C       -5.498249   18.171571    8.103158
H       -5.795198   17.189884    7.717860
H       -6.285468   18.885917    7.859410
H       -5.446836   18.084190    9.192592
C        0.517263   21.774969    2.996553
H        1.143366   22.260844    2.254416
C       -3.280793   16.582472    8.279625
C        3.501656   15.273847    6.529710
H        4.466393   14.779546    6.550711
C       -1.126288   20.504231    4.942460
C       -3.509485   21.730930    5.412324
H       -2.807861   22.523197    5.693344
H       -4.515701   22.055753    5.679507
H       -3.459831   21.636327    4.321800
C        2.437455   18.027564    3.372642
C        1.263391   17.942027    1.253276
H        1.113475   18.331168    0.249303
C        0.653334   16.366016    2.995289
C       -4.160775   19.836700    6.862359
H       -5.091687   20.390801    6.907769
C       -3.676566   14.127020    9.675325
H       -3.834658   13.193423   10.206265
C        0.940681   15.820632    9.114949
C        1.660017   16.929604    3.801518
C       -3.497311   15.311385   10.383113
H       -3.506733   15.326104   11.467039
C       -4.178722   18.596097    7.511942
C        0.479158   16.893275    1.712186
H       -0.292172   16.483758    1.067398
C       -3.300329   16.490857    9.684205
C        0.572266   13.358526    8.528906
H        1.608421   13.349855    8.163832
C        3.580330   14.999478    8.998502
H        3.572151   15.802928    9.742107
H        4.614258   14.734809    8.773844
H        3.101029   14.141797    9.480292
C        0.785872   16.940676    9.946727
C        0.131915   16.763255   11.170695
H        0.005293   17.618527   11.830574
C        0.552102   22.197896    4.322325
H        1.198235   23.009086    4.638649
C       -0.317761   20.724562    2.623589
H       -0.364365   20.376535    1.598387
C       -0.246913   21.553022    5.253865
C        1.328134   18.311191    9.592890
H        1.743780   18.267820    8.576398
C       -0.360910   15.525091   11.546157
H       -0.868180   15.408480   12.500555
C       -1.497259   15.038950    2.709391
H       -2.066634   15.970396    2.652412
H       -2.125799   14.287244    3.194248
H       -1.306617   14.689689    1.687963
C       -1.107603   20.123336    3.588709
C        4.538368   19.451621    3.566781
H        5.033476   18.840567    2.804844
H        5.300234   19.795917    4.271967
H        4.138027   20.343063    3.070729
C        0.416708   14.552579    9.461445
C       -0.225104   14.432946   10.693243
H       -0.634899   13.472936   10.993243
C       -3.646497   14.142551    8.283864
H       -3.788351   13.235393    7.706625
C       -0.203200   15.213789    3.493004
H       -0.498498   15.450101    4.530156
C        2.756242   19.598718    5.311173
H        2.310926   20.458245    4.803460
H        3.466815   19.972956    6.056140
H        1.939457   19.098834    5.847699
C       -0.320770   13.447236    7.290724
H       -1.376670   13.404074    7.568840
H       -0.112196   12.617248    6.607511
H       -0.179154   14.376715    6.725939
C        0.339149   12.020892    9.221326
H        0.955063   11.907620   10.119075
H        0.576603   11.196996    8.542387
H       -0.709365   11.900568    9.517913
C        0.230959   19.372146    9.596834
H       -0.587828   19.114106    8.913041
H        0.633559   20.340141    9.285490
H       -0.204299   19.492752   10.595007
C        0.564394   13.890673    3.525699
H        0.952471   13.642272    2.530694
H       -0.098834   13.075967    3.834901
H        1.406015   13.908979    4.224047
C        3.869372   15.309238    4.080642
H        3.240759   14.941477    3.264663
H        4.598661   14.541572    4.343230
H        4.414071   16.170213    3.679855
C        2.468468   18.708671   10.530435
H        2.116965   18.778190   11.566082
H        2.875866   19.686211   10.253762
H        3.289365   17.983838   10.510883
126
3h.log
Cu        4.688885   17.378493   14.643531
Al        6.955952   17.445060   14.900821
N        8.484805   18.158483   13.944445
N        8.078461   16.206934   15.915305
N        3.456865   16.237407   13.583954
O        1.763819   17.223481   11.561904
N        3.318639   18.096164   15.909774
O        4.093832   20.226458   14.579287
O        3.609105   18.142185   18.856015
C        9.644005   17.512628   13.747700
C        2.260421   15.901367   14.091866
C        2.118120   17.550305   16.041891
C        8.313051   19.452915   13.343300
C        9.996901   16.365499   14.468996
H       10.958107   15.923873   14.231846
C       10.620767   18.041538   12.740119
H       10.160067   18.090695   11.747747
H       11.513037   17.417005   12.684404
H       10.922297   19.066137   12.981069
C        9.313045   15.820325   15.566703
C        1.700588   16.451685   15.256471
H        0.728888   16.045899   15.523491
C        3.762737   19.191597   16.657150
O        5.729093   14.871874   12.800636
C        3.720619   15.979978   12.235279
C        1.428358   14.851179   13.399503
H        0.775361   15.303520   12.647042
H        0.796026   14.328774   14.121408
H        2.057683   14.116668   12.888600
C        7.764795   19.580616   12.055479
C        7.543785   15.697517   17.153240
C        7.163624   18.415606   11.295086
H        7.308658   17.500878   11.886560
C       10.033925   14.794905   16.390778
H        9.383906   13.954889   16.651804
H       10.358928   15.231758   17.341747
H       10.917943   14.423063   15.870989
C        3.931975   19.206379   18.053894
C        4.452615   20.329206   18.706425
H        4.549161   20.289173   19.786956
C        7.698558   20.859691   11.492462
H        7.287594   20.971987   10.490981
C        7.922619   16.317371   18.362044
C        8.661614   20.589168   14.108397
C        6.234132   14.086368   18.369845
H        5.555503   13.235997   18.373087
C        6.645111   14.615431   17.142044
C        4.892756   15.309585   11.808643
C        6.099775   14.032535   15.857854
H        6.369926   14.709307   15.041954
C        8.128905   21.978352   12.189394
H        8.081134   22.961557   11.729476
C        2.881554   16.494972   11.222489
C        4.237432   20.317402   15.935998
C        2.062284   18.523399   12.062342
H        2.719433   18.489180   12.941903
H        1.109380   18.970964   12.349831
H        2.532322   19.140501   11.282049
C        8.579704   21.842515   13.498297
H        8.855613   22.729092   14.061924
C        8.661750   17.640985   18.370603
H        9.203540   17.747778   17.420338
C        6.667600   14.629145   19.570933
H        6.345075   14.197561   20.514611
C        1.138621   18.089719   17.047917
H        0.124747   17.739741   16.845492
H        1.142346   19.184213   17.039057
H        1.414181   17.793533   18.065832
C        4.788793   21.420205   16.581217
H        5.129851   22.277254   16.010348
C        7.480220   15.757009   19.561246
H        7.766465   16.220529   20.502057
C        4.875604   21.426690   17.975415
H        5.298110   22.289654   18.482708
C        3.136795   16.280934    9.869667
H        2.442725   16.691556    9.142874
C        4.270221   15.576702    9.485889
H        4.479211   15.401592    8.434686
C        4.779820   21.186091   13.803423
H        4.640939   20.891718   12.761301
H        5.855160   21.195560   14.034679
H        4.373938   22.196386   13.948392
C        5.159358   15.109207   10.453627
H        6.050426   14.571557   10.148042
C        9.066930   20.459558   15.566813
H        8.491681   19.616362   15.981194
C        5.656377   18.627641   11.149336
H        5.162160   18.626493   12.130528
H        5.206560   17.836041   10.544624
H        5.441425   19.585695   10.659726
C        7.805649   18.198435    9.926887
H        7.652071   19.063177    9.271622
H        7.354924   17.331052    9.432872
H        8.885580   18.027159    9.993020
C        4.574960   13.980258   15.873621
H        4.195647   13.278734   16.626226
H        4.200551   13.667001   14.894407
H        4.146808   14.968766   16.078622
C        4.078393   16.858496   18.454471
H        3.300303   16.284188   17.934127
H        4.365359   16.329008   19.366674
H        4.953087   16.933866   17.793702
C        9.680293   17.776036   19.496755
H       10.398032   16.949560   19.504313
H        9.199945   17.806005   20.480342
H       10.242476   18.709248   19.391183
C        8.702704   21.691346   16.387841
H        7.644744   21.950548   16.278309
H        9.303398   22.563572   16.107901
H        8.892122   21.507453   17.449873
C        7.006927   14.425851   12.405455
H        7.573663   14.261317   13.326194
H        7.529325   15.175626   11.791637
H        6.962162   13.482927   11.843511
C        6.697371   12.660366   15.554261
H        7.789136   12.698294   15.459608
H        6.293657   12.262911   14.616712
H        6.462010   11.941166   16.347630
C        7.617775   18.759849   18.446361
H        6.908490   18.724749   17.606117
H        8.083394   19.751456   18.448229
H        7.019751   18.667189   19.360714
C       10.547470   20.122496   15.749681
H       10.813843   19.156592   15.311309
H       10.798977   20.075625   16.815316
H       11.182171   20.890582   15.292297
