121
3a.log
H        6.008577    5.998757    6.475273
C        6.986851    7.771573    7.669962
N        7.483493    8.547178    6.611910
B        6.268648    6.481778    7.556083
H        6.130632    5.796648    8.546872
C        7.574839    8.377107    8.968859
C        6.515680    8.935181    9.926358
H        6.990356    9.383149   10.808435
H        5.859368    8.135064   10.271695
H        5.886055    9.700647    9.462506
C        7.588166    8.037895    5.287318
C        6.604242    8.339227    4.330583
C        6.749630    7.861952    3.026489
H        5.991819    8.098006    2.283643
C        7.832856    7.071865    2.674313
H        7.934020    6.702742    1.657913
C        8.779159    6.739326    3.635188
H        9.612863    6.098414    3.361895
C        8.678221    7.208946    4.944036
C        8.051119    9.839503    7.034061
C        9.207896   10.286751    6.142000
H       10.014121    9.550156    6.131874
H        8.875316   10.444197    5.111400
H        9.613313   11.231213    6.518291
C        6.991641   10.955658    7.062033
H        7.388147   11.849019    7.557194
H        6.685302   11.239405    6.052166
H        6.104328   10.627944    7.606703
C        8.384701    7.314281    9.728780
H        8.914231    7.768294   10.576105
H        7.727824    6.527540   10.108820
H        9.122469    6.841776    9.073081
C        8.514248    9.496582    8.459700
H        8.515272   10.371205    9.118888
H        9.543838    9.122515    8.414628
C        5.348239    9.098548    4.705106
H        5.435405    9.358192    5.763146
C        9.712795    6.776747    5.969612
H        9.559095    7.385924    6.862848
C       11.152847    6.999691    5.490490
H       11.856748    6.794176    6.303676
H       11.410769    6.332380    4.661107
H       11.313291    8.027275    5.149710
C        9.494279    5.312153    6.374149
H        8.480960    5.169463    6.757238
H        9.640715    4.646107    5.515820
H       10.206922    5.020126    7.153829
C        4.117945    8.199066    4.559905
H        4.269843    7.240285    5.063367
H        3.244601    8.683234    5.010458
H        3.890853    7.990735    3.507730
C        5.171699   10.393122    3.904832
H        5.001279   10.181863    2.843124
H        4.308052   10.957472    4.274701
H        6.055232   11.034933    3.973682
Cu        4.561570    7.691173    7.743424
C        2.623940    7.844603    7.972453
N        1.622284    7.139297    7.376864
C        0.647816    8.182247    9.046295
C        0.411968    7.331553    8.024649
H       -0.000231    8.591243    9.803880
H       -0.490887    6.840009    7.704743
C        1.798423    6.252059    6.257369
C        2.528528    5.064735    6.453856
C        1.233173    6.606904    5.022502
C        2.728041    4.253756    5.337238
C        1.447630    5.744520    3.946431
C        2.200749    4.590514    4.096872
H        3.306619    3.343340    5.436523
H        1.028461    5.987091    2.975405
H        2.374073    3.942136    3.243841
C        2.698019    9.211981   10.008766
C        3.163469    8.497925   11.119520
C        2.887826   10.589277    9.837379
C        3.872299    9.215871   12.083730
C        3.614066   11.257306   10.822471
C        4.104237   10.576009   11.931581
H        4.260763    8.698657   12.955922
H        3.797907   12.322223   10.726512
H        4.670413   11.113628   12.685582
N        1.997604    8.481646    8.994014
C        0.364965    7.845511    4.838683
H        0.552032    8.521940    5.679324
C        3.032069    4.642094    7.830577
H        3.473618    5.520221    8.310673
C       -1.122442    7.453317    4.855666
H       -1.354267    6.813989    3.997254
H       -1.396732    6.896979    5.755823
H       -1.757462    8.342900    4.797048
C        0.664636    8.627523    3.552768
H        0.070640    9.546597    3.536550
H        1.718127    8.899673    3.476861
H        0.395915    8.054929    2.659380
C        4.137929    3.587939    7.787369
H        3.765209    2.616060    7.443339
H        4.964514    3.909001    7.149734
H        4.538213    3.449132    8.795682
C        1.866904    4.157314    8.708664
H        1.396929    3.269441    8.271528
H        2.235851    3.889977    9.704541
H        1.095390    4.922434    8.833382
C        2.905630    7.007247   11.294774
H        2.305084    6.659201   10.449674
C        4.201280    6.186644   11.281398
H        4.884131    6.499415   12.078939
H        3.971892    5.126706   11.434182
H        4.725831    6.281253   10.325877
C        2.089155    6.743499   12.567138
H        2.649865    7.018430   13.466637
H        1.155985    7.315346   12.566062
H        1.839863    5.680541   12.642331
C        2.336982   11.310707    8.616165
H        1.494647   10.720693    8.238971
C        1.799552   12.707547    8.945301
H        2.604908   13.400439    9.209744
H        1.289905   13.125027    8.071839
H        1.089031   12.679570    9.776592
C        3.384841   11.379694    7.496656
H        3.738134   10.381828    7.218756
H        2.962513   11.853451    6.604284
H        4.250455   11.969027    7.815921
121
3b.log
H        6.502601    5.798278    6.796520
C        7.078757    7.956574    7.505742
N        7.480301    8.496281    6.285243
B        6.570321    6.573251    7.722788
H        6.566126    6.128145    8.850755
C        7.495077    8.976223    8.597440
C        6.342126    9.500705    9.461459
H        6.719979   10.207677   10.210451
H        5.850578    8.681904    9.994506
H        5.584470   10.020951    8.868747
C        7.800176    7.686385    5.155710
C        6.854210    7.455569    4.143938
C        7.218155    6.691469    3.032635
H        6.490395    6.517646    2.244343
C        8.483178    6.135738    2.929566
H        8.750954    5.539644    2.062131
C        9.401277    6.333290    3.952295
H       10.384431    5.876823    3.881209
C        9.083609    7.103314    5.069876
C        7.689603    9.954879    6.334407
C        8.740452   10.428236    5.332909
H        9.704376    9.942806    5.502746
H        8.429510   10.218853    4.304832
H        8.879393   11.509064    5.434876
C        6.378001   10.721690    6.082294
H        6.495509   11.780189    6.339118
H        6.078561   10.660589    5.033351
H        5.568444   10.309412    6.690413
C        8.522285    8.326541    9.540674
H        8.923950    9.071214   10.239534
H        8.056728    7.521604   10.115358
H        9.357541    7.894725    8.982858
C        8.149129   10.128301    7.793474
H        7.889555   11.113908    8.194095
H        9.241024   10.039931    7.833988
C        5.431757    7.969170    4.243137
H        5.339940    8.492302    5.199298
C       10.106563    7.245808    6.183397
H        9.759561    8.042828    6.843171
C       11.497249    7.641915    5.672854
H       12.159887    7.858050    6.517327
H       11.962636    6.837540    5.093331
H       11.455599    8.529728    5.033919
C       10.172939    5.958073    7.016420
H        9.187241    5.710993    7.419080
H       10.517418    5.118025    6.402440
H       10.872631    6.075773    7.851843
C        4.432466    6.806900    4.262091
H        4.684852    6.096324    5.053675
H        3.419211    7.175343    4.442121
H        4.423986    6.267002    3.308372
C        5.105957    8.954795    3.114156
H        5.092850    8.449248    2.142070
H        4.121626    9.408970    3.267158
H        5.847130    9.757886    3.054523
C        2.409462    7.765194    8.227565
N        1.333349    7.154250    7.673470
C        0.583064    7.972042    9.562971
C        0.208957    7.262591    8.474617
H        0.035013    8.293003   10.433608
H       -0.737991    6.835959    8.186753
C        1.335102    6.468230    6.412713
C        1.807706    5.152279    6.361328
C        0.835531    7.151522    5.293657
C        1.756091    4.506295    5.123988
C        0.793493    6.457577    4.085914
C        1.248465    5.146304    4.002761
H        2.115435    3.485407    5.042124
H        0.419429    6.950491    3.194932
H        1.215670    4.623916    3.051911
C        2.715135    8.969183   10.361968
C        3.340360    8.224767   11.369270
C        2.818373   10.363104   10.259296
C        4.093028    8.929063   12.310266
C        3.594492   11.017582   11.214870
C        4.222203   10.308530   12.232222
H        4.592954    8.386976   13.106960
H        3.712763   12.094844   11.164198
H        4.821041   10.837120   12.967158
N        1.923724    8.269236    9.390310
C        0.452036    8.621084    5.375778
H        0.177207    8.845530    6.411356
C        2.319805    4.419075    7.590598
H        2.413606    5.142790    8.405089
C       -0.751106    8.985582    4.501291
H       -0.515704    8.914830    3.434540
H       -1.606673    8.334678    4.703986
H       -1.052922   10.019039    4.695883
C        1.671214    9.488218    5.025394
H        1.440217   10.550815    5.153190
H        2.530234    9.242344    5.657462
H        1.963359    9.324471    3.982671
C        3.712083    3.817118    7.369317
H        3.699840    3.040033    6.597648
H        4.438235    4.582342    7.080945
H        4.068280    3.357240    8.296187
C        1.306831    3.354104    8.034067
H        1.177136    2.588782    7.261259
H        1.652159    2.856515    8.945649
H        0.326069    3.796930    8.235797
C        3.211977    6.713192   11.462881
H        2.672117    6.361012   10.578987
C        4.581903    6.024965   11.453224
H        5.175484    6.296437   12.332730
H        4.453684    4.937900   11.463628
H        5.151864    6.287588   10.557542
C        2.387411    6.315635   12.694735
H        2.884239    6.628148   13.619399
H        1.394858    6.777042   12.675626
H        2.259302    5.229469   12.733388
C        2.155311   11.127491    9.123714
H        1.334743   10.512578    8.738429
C        1.548618   12.460071    9.575423
H        2.320270   13.184410    9.855141
H        0.973036   12.902813    8.757044
H        0.881310   12.327706   10.432053
C        3.149729   11.334926    7.973421
H        3.516444   10.374520    7.600822
H        2.675855   11.865983    7.141617
H        4.013600   11.920231    8.306723
Ag        4.502502    7.548341    7.753355
121
3c.log
H        6.290621    6.125113    5.921287
C        7.153657    7.682434    7.444386
N        7.601686    8.635942    6.569433
B        6.385294    6.432889    7.089899
H        6.425661    5.530615    7.904338
C        7.705904    8.050219    8.840423
C        6.629331    8.373583    9.881810
H        7.099954    8.658325   10.831230
H        6.002088    7.499699   10.058779
H        5.973981    9.190479    9.571256
C        7.730815    8.376350    5.167413
C        6.767947    8.833846    4.255139
C        6.949803    8.574443    2.894893
H        6.212578    8.933032    2.181722
C        8.044293    7.855315    2.442622
H        8.167734    7.654926    1.382542
C        8.977848    7.384456    3.355837
H        9.826405    6.806773    3.000963
C        8.845794    7.636088    4.720253
C        8.120319    9.861563    7.225981
C        9.244891   10.512246    6.425469
H       10.079731    9.824028    6.274208
H        8.893269   10.844085    5.443960
H        9.616527   11.386144    6.969192
C        7.004046   10.893225    7.465213
H        7.358496   11.674693    8.145888
H        6.696143   11.375367    6.535675
H        6.124903   10.422491    7.911481
C        8.549842    6.881776    9.376027
H        9.067041    7.184085   10.294856
H        7.917553    6.018483    9.594542
H        9.302122    6.566427    8.646754
C        8.605397    9.277123    8.560386
H        8.571867   10.012154    9.370534
H        9.648535    8.957710    8.451995
C        5.529490    9.584688    4.699924
H        5.534302    9.596948    5.791788
C        9.882726    7.068821    5.676037
H        9.719295    7.529107    6.652328
C       11.319720    7.396609    5.250384
H       12.022679    7.082003    6.028606
H       11.599239    6.873673    4.329758
H       11.457032    8.468621    5.076997
C        9.693782    5.555084    5.846779
H        8.682503    5.329793    6.193586
H        9.857969    5.035780    4.895692
H       10.411249    5.160260    6.575030
C        4.248192    8.868994    4.262275
H        4.241917    7.832090    4.611272
H        3.371228    9.376055    4.680464
H        4.143609    8.872039    3.171495
C        5.536971   11.029070    4.182012
H        5.430715   11.051903    3.091670
H        4.706427   11.599620    4.611032
H        6.470620   11.544121    4.427753
C        2.398197    7.660419    8.001890
N        1.341336    6.956392    7.521953
C        0.515622    8.146818    9.171512
C        0.185458    7.229755    8.235181
H       -0.068649    8.635311    9.933894
H       -0.748344    6.738972    8.016214
C        1.442841    5.914180    6.536562
C        1.849231    4.644379    6.968385
C        1.127843    6.206977    5.201822
C        1.895903    3.629091    6.012233
C        1.190391    5.156054    4.287525
C        1.563768    3.879197    4.688988
H        2.203036    2.631406    6.309025
H        0.956856    5.337682    3.244345
H        1.608546    3.076655    3.959496
C        2.670397    9.182084    9.904149
C        3.162302    8.563732   11.061373
C        2.954936   10.507838    9.558423
C        4.011721    9.316525   11.872051
C        3.819977   11.213873   10.394913
C        4.348433   10.621511   11.535525
H        4.428842    8.869479   12.769177
H        4.083206   12.238471   10.151665
H        5.026385   11.183676   12.169975
N        1.868602    8.395040    9.012669
C        0.732692    7.610030    4.765548
H        1.272492    8.312819    5.411055
C        2.213203    4.349151    8.415205
H        2.305532    5.300049    8.945975
C       -0.774485    7.851489    4.946123
H       -1.348605    7.128725    4.356504
H       -1.085229    7.761208    5.989120
H       -1.041886    8.856581    4.604503
C        1.128283    7.914367    3.316556
H        1.037173    8.987529    3.124821
H        2.158294    7.617782    3.109538
H        0.472026    7.400813    2.605472
C        3.572342    3.650308    8.533780
H        3.556631    2.650948    8.086527
H        4.358627    4.236728    8.049771
H        3.836494    3.532975    9.589496
C        1.099343    3.546528    9.100485
H        0.963706    2.571634    8.619821
H        1.347684    3.372321   10.152533
H        0.142836    4.077765    9.058904
C        2.788514    7.137183   11.440243
H        2.009862    6.795211   10.752269
C        3.968605    6.169518   11.293585
H        4.807352    6.465658   11.932574
H        3.661640    5.159342   11.584966
H        4.323561    6.131991   10.259112
C        2.192447    7.077661   12.853019
H        2.934585    7.336705   13.615071
H        1.348602    7.766252   12.958807
H        1.838611    6.064970   13.069420
C        2.351916   11.151036    8.320408
H        1.537353   10.505735    7.976344
C        1.745508   12.526425    8.622679
H        2.514593   13.257964    8.890798
H        1.227018   12.909049    7.738240
H        1.027197   12.474858    9.446218
C        3.376546   11.232301    7.184099
H        3.782024   10.242776    6.955684
H        2.909831   11.633364    6.278083
H        4.212097   11.886920    7.453846
Au        4.417705    7.364330    7.546069
111
4.log
Zn       10.594125    3.411567   12.810772
B        8.479997    3.623209   12.930837
H        8.243642    4.556608   12.202871
H        8.444014    3.800263   14.128760
C        8.122039    2.228777   12.478884
N        7.708083    1.849713   11.243731
C        7.569257    0.377928   11.033867
C        8.137371   -0.174849   12.354369
H        9.174438   -0.493323   12.199266
H        7.577906   -1.049495   12.699414
C        8.102152    0.982317   13.370027
C        7.267016    2.777493   10.234630
C        8.145628    3.192213    9.217093
C        7.641847    3.972403    8.174383
H        8.309962    4.288061    7.378382
C        6.317127    4.377870    8.154731
H        5.941986    4.982921    7.335169
C        5.486248    4.043858    9.214113
H        4.465660    4.414363    9.229522
C        5.939395    3.254515   10.271008
C        9.642677    2.945174    9.276498
H        9.835421    2.312687   10.146253
C       10.372222    4.279743    9.498282
H        9.967125    4.810071   10.364663
H       10.261724    4.932683    8.625843
H       11.440673    4.113408    9.664489
C       10.206424    2.247784    8.032697
H       10.112985    2.884873    7.147007
H        9.699861    1.304128    7.819266
H       11.272505    2.038404    8.170793
C        5.015915    3.031788   11.457647
H        5.484962    2.299126   12.112039
C        3.635991    2.494219   11.060656
H        3.709772    1.587468   10.454003
H        3.064054    3.232903   10.489763
H        3.054416    2.258082   11.957727
C        4.882725    4.328813   12.269762
H        4.406722    5.115695   11.674193
H        5.864213    4.684332   12.591988
H        4.265832    4.157428   13.158379
C        8.391417   -0.100773    9.835679
H        9.444848    0.166841    9.942612
H        8.011095    0.327428    8.904000
H        8.322501   -1.190453    9.760381
C        6.110843   -0.036838   10.799095
H        5.701297    0.474889    9.923701
H        5.471535    0.179394   11.656258
H        6.067526   -1.113635   10.611400
C        6.795887    0.987908   14.191072
H        6.749865    1.883454   14.815979
H        6.760154    0.103835   14.837233
H        5.904802    0.973475   13.560586
C        9.262012    0.897423   14.361508
H        9.223222    1.727016   15.071781
H       10.233738    0.924917   13.856778
H        9.208753   -0.039984   14.926781
B       12.708258    3.623189   12.690787
H       12.944598    4.556649   13.418679
H       12.744285    3.800142   11.492848
C       13.066217    2.228793   13.142856
N       13.480170    1.849837   14.378041
C       13.618988    0.378069   14.588035
C       13.050878   -0.174820   13.267578
H       12.013809   -0.493276   13.422703
H       13.610342   -1.049499   12.922612
C       13.086109    0.982257   12.251819
C       13.921239    2.777703   15.387062
C       13.042624    3.192522   16.404556
C       13.546407    3.972797   17.447202
H       12.878291    4.288532   18.243171
C       14.871132    4.378251   17.466827
H       15.246274    4.983368   18.286339
C       15.702014    4.044138   16.407479
H       16.722606    4.414632   16.392044
C       15.248865    3.254708   15.350650
C       11.545574    2.945493   16.345162
H       11.352827    2.312936   15.475459
C       10.816044    4.280051   16.123259
H       11.221138    4.810290   15.256822
H       10.926559    4.933073   16.995635
H        9.747590    4.113714   15.957078
C       10.981814    2.248215   17.589021
H       11.075257    2.885379   18.474657
H       11.488366    1.304572   17.802532
H        9.915731    2.038837   17.450940
C       16.172347    3.031872   14.164033
H       15.703303    2.299149   13.509708
C       17.552271    2.494343   14.561076
H       17.478492    1.587649   15.167815
H       18.124208    3.233082   15.131898
H       18.133847    2.258121   13.664028
C       16.305534    4.328822   13.351798
H       16.781531    5.115761   13.947295
H       15.324045    4.684306   13.029536
H       16.922431    4.157357   12.463199
C       12.796815   -0.100516   15.786262
H       11.743387    0.167096   15.679297
H       13.177134    0.327767   16.717904
H       12.865723   -1.190191   15.861659
C       15.077397   -0.036687   14.822853
H       15.486943    0.475113   15.698207
H       15.716713    0.179465   13.965677
H       15.120703   -1.113468   15.010643
C       14.392381    0.987774   11.430784
H       14.438409    1.883267   10.805800
H       14.428117    0.103646   10.784700
H       15.283460    0.973394   12.061278
C       11.926257    0.897276   11.260334
H       11.965052    1.726807   10.549989
H       10.954526    0.924808   11.765052
H       11.979525   -0.040179   10.695143
55
A.log
H        5.753877    6.435320    6.026528
C        7.123250    7.691615    7.450799
N        7.651054    8.681284    6.528484
B        6.198656    6.618806    7.144180
H        5.874642    5.829538    8.016188
C        7.758373    8.014166    8.813765
C        6.689311    8.297102    9.884029
H        7.143069    8.497636   10.867157
H        6.026092    7.431433    9.969076
H        6.069823    9.156708    9.612359
C        7.796746    8.413326    5.155019
C        6.832168    8.858814    4.226969
C        7.022741    8.624545    2.862257
H        6.280926    8.983095    2.151082
C        8.124061    7.918266    2.403977
H        8.257947    7.736914    1.340322
C        9.045285    7.424349    3.321350
H        9.895893    6.847179    2.965311
C        8.900270    7.658128    4.687278
C        8.130322    9.873660    7.211270
C        9.254407   10.573345    6.445087
H       10.099166    9.897921    6.279865
H        8.904168   10.920846    5.466867
H        9.611123   11.442109    7.010067
C        7.006478   10.900944    7.484688
H        7.326578   11.654282    8.215646
H        6.719675   11.424144    6.567596
H        6.123392   10.388524    7.875517
C        8.631790    6.854993    9.327795
H        9.118779    7.099143   10.285415
H        8.012911    5.963498    9.466266
H        9.411196    6.603723    8.601177
C        8.631141    9.268231    8.545149
H        8.600390    9.991577    9.370176
H        9.680528    8.971309    8.417499
C        5.559427    9.539089    4.694674
H        5.604332    9.559266    5.784884
C        9.905070    7.071435    5.660833
H        9.723217    7.555566    6.621914
C       11.359109    7.345086    5.259875
H       12.039162    7.007642    6.050531
H       11.637793    6.813153    4.342379
H       11.533662    8.413161    5.090713
C        9.648576    5.571796    5.855453
H        8.624657    5.428360    6.213636
H        9.786558    5.025594    4.913448
H       10.341575    5.154072    6.596622
C        5.450936   10.973934    4.163663
H        5.333713   10.983984    3.072752
H        6.346197   11.557320    4.402757
C        4.319928    8.717960    4.317907
H        3.412990    9.198343    4.704939
H        4.210768    8.623770    3.229936
H        4.397217    7.719196    4.754445
H        4.583160   11.485843    4.596233
78
IPrCuCH2CMe2.log
H        6.591823    6.393493    6.627141
C        6.612071    8.176660    7.810111
H        6.612956    6.137883    8.465079
Cu        4.549728    7.420515    7.816185
C        2.688821    7.684135    8.149540
N        1.626430    7.187697    7.484861
C        0.779025    8.359011    9.135697
C        0.441147    7.592575    8.069392
H        0.175255    8.870279    9.867781
H       -0.518376    7.296933    7.677437
C        1.750206    6.349752    6.322067
C        1.723063    4.959051    6.503090
C        1.930454    6.966166    5.077785
C        1.884177    4.169458    5.365087
C        2.088183    6.128856    3.971722
C        2.063939    4.747897    4.113430
H        1.871370    3.088703    5.454789
H        2.231661    6.563512    2.987493
H        2.185685    4.114437    3.240920
C        2.971046    9.089820   10.133113
C        3.511418    8.343113   11.187545
C        3.214708   10.460368    9.950824
C        4.345019    9.017307   12.083189
C        4.053913   11.084061   10.873862
C        4.615743   10.369353   11.927229
H        4.781229    8.476600   12.917439
H        4.269714   12.142133   10.774850
H        5.263151   10.875520   12.635798
N        2.160213    8.406374    9.161606
C        1.992801    8.477137    4.916756
H        1.745756    8.938360    5.878675
C        1.590943    4.335308    7.884912
H        1.116359    5.067914    8.546421
C        0.971989    8.988330    3.892694
H        1.188907    8.618223    2.886142
H       -0.042103    8.674635    4.154530
H        0.992582   10.081239    3.852802
C        3.417083    8.917574    4.551582
H        3.480561   10.008039    4.488376
H        4.137151    8.577494    5.305240
H        3.724224    8.503121    3.586163
C        2.981700    4.028597    8.462388
H        3.509656    3.302954    7.835188
H        3.596154    4.934119    8.523482
H        2.896458    3.610193    9.470113
C        0.707585    3.083059    7.895803
H        1.177259    2.247586    7.367945
H        0.536768    2.757795    8.925718
H       -0.263824    3.274731    7.432354
C        3.216977    6.863595   11.383585
H        2.548633    6.532154   10.582669
C        4.496720    6.024499   11.281289
H        5.217520    6.293265   12.059991
H        4.267391    4.960706   11.389961
H        4.982206    6.165226   10.308872
C        2.493672    6.616458   12.714280
H        3.122644    6.886522   13.568123
H        1.572702    7.202505   12.777729
H        2.233832    5.558678   12.813744
C        2.633719   11.222412    8.767967
H        1.708781   10.721418    8.463711
C        2.270736   12.672412    9.104026
H        3.159913   13.288518    9.269866
H        1.722106   13.118966    8.270432
H        1.642841   12.732546    9.996903
C        3.597487   11.164848    7.572970
H        3.790956   10.130870    7.269002
H        3.178223   11.695250    6.712581
H        4.553264   11.636411    7.828759
C        6.519072    6.823208    7.624328
C        6.738057    8.792125    9.180197
H        7.732736    9.241588    9.277061
H        6.007566    9.596611    9.321652
H        6.608383    8.060722    9.980179
C        6.774791    9.120779    6.647720
H        6.103690    9.979733    6.734298
H        7.798311    9.512276    6.660525
H        6.608189    8.630140    5.686771
84
S5.log
Cu        4.543014    7.566935    7.898674
C        2.680879    7.768317    8.237163
N        1.659805    7.213369    7.553009
C        0.719464    8.396911    9.144090
C        0.442323    7.589424    8.089592
H        0.074373    8.906103    9.841470
H       -0.494198    7.249686    7.678168
C        1.884659    6.360110    6.416920
C        1.932070    4.973921    6.627411
C        2.122757    6.962232    5.175101
C        2.256520    4.176414    5.530158
C        2.440052    6.117474    4.109224
C        2.512470    4.741989    4.285644
H        2.309036    3.099229    5.646540
H        2.630616    6.542590    3.128661
H        2.761422    4.102772    3.444864
C        2.870560    9.242255   10.166713
C        3.393666    8.560286   11.272505
C        3.126035   10.595490    9.899490
C        4.224699    9.283699   12.130701
C        3.964032   11.270287   10.786920
C        4.511257   10.620611   11.888073
H        4.650924    8.793984   13.000789
H        4.192779   12.317121   10.618212
H        5.159652   11.165044   12.566812
N        2.096921    8.494997    9.211521
C        2.054583    8.467278    4.966750
H        1.757187    8.935199    5.910789
C        1.693488    4.363061    8.000518
H        1.135846    5.087626    8.602899
C        0.996820    8.838438    3.919128
H        1.254952    8.445094    2.931125
H        0.014649    8.442536    4.191436
H        0.915634    9.925724    3.832121
C        3.430805    9.032507    4.594677
H        3.380948   10.118477    4.474011
H        4.164680    8.811276    5.377107
H        3.799928    8.604135    3.657373
C        3.030120    4.110519    8.712535
H        3.636439    3.389138    8.154246
H        3.606510    5.035950    8.811655
H        2.862186    3.706847    9.715741
C        0.851145    3.083861    7.943521
H        1.391874    2.259641    7.468521
H        0.597224    2.760976    8.956901
H       -0.079365    3.241812    7.391851
C        3.097081    7.094161   11.547910
H        2.400486    6.731285   10.785292
C        4.371133    6.247627   11.437084
H        5.122702    6.557171   12.170292
H        4.147091    5.190652   11.607412
H        4.814670    6.344499   10.440221
C        2.419246    6.907344   12.911614
H        3.079937    7.202316   13.732555
H        1.506509    7.504948   12.984584
H        2.153629    5.856911   13.061291
C        2.562228   11.289855    8.668521
H        1.697956   10.715278    8.319631
C        2.068198   12.710775    8.961935
H        2.893913   13.390364    9.193690
H        1.555216   13.114346    8.084629
H        1.370143   12.725869    9.803146
C        3.597726   11.290203    7.534831
H        3.904610   10.270892    7.279132
H        3.183695   11.755077    6.634801
H        4.491351   11.852538    7.826200
C        7.053318    7.931634    9.351843
H        8.089267    8.285414    9.410380
H        6.444627    8.632490    9.934573
H        7.009729    6.956268    9.833509
C        6.802976    9.285817    7.247520
H        6.458333   10.071587    7.925404
H        7.869104    9.461845    7.061932
H        6.276065    9.404455    6.300353
C        6.242466    6.731525    5.672165
H        5.333228    6.200574    5.367803
H        6.242859    7.711801    5.198467
H        7.090790    6.166788    5.268137
C        6.462091    5.380218    7.781345
H        7.461175    4.972620    7.587045
H        6.289024    5.338930    8.857068
H        5.741262    4.714661    7.298522
C        6.372322    6.771108    7.181921
C        6.633664    7.924381    7.895302
84
S6.log
C        6.589841    7.876203    7.804455
Cu        4.586556    7.684392    7.959884
C        2.694599    7.769706    8.267375
N        1.685121    7.193938    7.573658
C        0.691334    8.333374    9.162396
C        0.449450    7.529346    8.099813
H        0.026969    8.817938    9.858943
H       -0.470865    7.164358    7.674029
C        1.913923    6.351955    6.433471
C        1.956019    4.964290    6.631934
C        2.138306    6.959578    5.193509
C        2.248488    4.171713    5.523359
C        2.422909    6.120849    4.114595
C        2.482092    4.744287    4.278080
H        2.305035    3.094056    5.633274
H        2.617289    6.554332    3.138480
H        2.718494    4.109996    3.429759
C        2.785406    9.233802   10.220674
C        3.301381    8.566112   11.337421
C        2.991312   10.599025    9.976179
C        4.051240    9.320356   12.241545
C        3.746218   11.307291   10.909999
C        4.271521   10.674352   12.030749
H        4.477802    8.836843   13.115025
H        3.938713   12.363632   10.754701
H        4.863819   11.241798   12.741595
N        2.066400    8.468897    9.242027
C        2.106483    8.468009    5.006428
H        1.812827    8.926468    5.956053
C        1.750579    4.354935    8.010972
H        1.163156    5.061507    8.606943
C        1.065026    8.881705    3.958949
H        1.319863    8.496407    2.966353
H        0.069660    8.508534    4.218584
H        1.014648    9.972621    3.886771
C        3.500428    9.002972    4.657024
H        3.478456   10.093562    4.564959
H        4.226542    8.735073    5.430005
H        3.859817    8.587355    3.710039
C        3.099061    4.167666    8.720403
H        3.723389    3.447742    8.182069
H        3.657658    5.106069    8.774184
H        2.946820    3.795620    9.739299
C        0.963245    3.040924    7.972836
H        1.539313    2.235573    7.506196
H        0.728808    2.719197    8.991967
H        0.023942    3.149781    7.422550
C        3.099708    7.075785   11.561080
H        2.436895    6.696770   10.776890
C        4.430503    6.323797   11.432284
H        5.148064    6.654431   12.190456
H        4.274756    5.247647   11.556759
H        4.882163    6.492829   10.450201
C        2.421361    6.793988   12.907579
H        3.052397    7.101443   13.747791
H        1.468176    7.324730   12.991599
H        2.227984    5.722233   13.015269
C        2.480208   11.264344    8.707348
H        1.655680   10.659131    8.316239
C        1.927315   12.672307    8.952594
H        2.717892   13.377410    9.228458
H        1.460984   13.052942    8.038997
H        1.176627   12.676122    9.748389
C        3.583324   11.281920    7.638640
H        3.946376   10.272400    7.423440
H        3.208255   11.717648    6.706650
H        4.438796   11.876769    7.975408
C        7.145156    7.877504    9.229279
H        8.223623    8.100473    9.214789
H        6.683166    8.642351    9.873293
H        7.030358    6.911581    9.729932
C        6.856434    9.228484    7.142183
H        6.463393   10.071593    7.730456
H        7.939508    9.403057    7.046010
H        6.430874    9.304744    6.136537
C        6.166245    6.570149    5.421579
H        5.205271    6.101499    5.164293
H        6.207906    7.538688    4.912353
H        6.937059    5.932842    4.964418
C        6.461193    5.142012    7.685438
H        7.455386    4.710629    7.496646
H        6.305855    5.107158    8.770409
H        5.740658    4.453343    7.225178
B        6.398841    6.606003    7.013869
84
S7.log
Cu        4.558590    7.541865    7.889510
C        2.639027    7.734640    8.241790
N        1.596012    7.230518    7.532135
C        0.649028    8.326897    9.176749
C        0.372880    7.580639    8.081731
H        0.005480    8.803560    9.898440
H       -0.562514    7.266449    7.647511
C        1.776440    6.431631    6.355393
C        1.825785    5.038632    6.498504
C        1.950663    7.078463    5.126861
C        2.014864    4.280469    5.344237
C        2.138063    6.276104    4.000738
C        2.162501    4.892735    4.106079
H        2.078249    3.199482    5.417617
H        2.296675    6.743963    3.033723
H        2.325902    4.286220    3.220281
C        2.763618    9.114349   10.261949
C        3.221795    8.403470   11.376742
C        3.035661   10.473756   10.058695
C        3.941892    9.113246   12.338262
C        3.758797   11.138933   11.047456
C        4.201039   10.467286   12.180185
H        4.329765    8.590021   13.207151
H        4.006074   12.187593   10.916695
H        4.776931   10.998547   12.932041
N        2.030396    8.408662    9.252158
C        2.027669    8.591598    5.015102
H        1.748150    9.019821    5.982582
C        1.792527    4.385601    7.869951
H        1.345633    5.096447    8.572803
C        1.050887    9.146227    3.971487
H        1.302098    8.803177    2.961901
H        0.020480    8.841637    4.183984
H        1.091559   10.240450    3.964290
C        3.473809    9.018209    4.729346
H        3.558790   10.109892    4.722226
H        4.160616    8.628077    5.488803
H        3.807168    8.642969    3.755254
C        3.229285    4.111282    8.339114
H        3.716673    3.380190    7.685485
H        3.842670    5.018408    8.314584
H        3.231511    3.716830    9.361423
C        0.936765    3.115133    7.909396
H        1.376762    2.311629    7.309302
H        0.865529    2.746520    8.937860
H       -0.077126    3.299057    7.538509
C        3.034505    6.901599   11.508060
H        2.355619    6.572363   10.715418
C        4.375746    6.190100   11.283661
H        5.095579    6.457316   12.065481
H        4.242217    5.103379   11.299082
H        4.815448    6.465370   10.318436
C        2.397091    6.511157   12.846671
H        3.047919    6.762203   13.691335
H        1.438256    7.018483   12.998027
H        2.223162    5.430525   12.878032
C        2.660517   11.166922    8.759770
H        1.870636   10.580337    8.279173
C        2.106431   12.579835    8.971329
H        2.872038   13.262140    9.355602
H        1.759642   12.989870    8.017237
H        1.265915   12.583364    9.673403
C        3.872724   11.172737    7.816215
H        4.269192   10.163393    7.660616
H        3.599738   11.593323    6.841913
H        4.686677   11.773255    8.235944
C        7.056098    8.931591    8.955870
H        8.098242    9.297790    8.916950
H        6.439828    9.831410    9.144370
H        6.977277    8.303872    9.856288
C        6.741999    9.144224    6.273863
H        6.137148   10.068479    6.346790
H        7.782922    9.494869    6.157424
H        6.474355    8.659071    5.323943
C        6.172994    5.721456    6.057727
H        5.357434    4.977230    6.135821
H        5.910819    6.386468    5.221050
H        7.060287    5.145624    5.737087
C        6.800319    5.475541    8.681586
H        7.722691    4.919549    8.436379
H        6.987386    5.968679    9.646548
H        6.036664    4.694403    8.860090
B        6.477799    6.522713    7.458568
B        6.669094    8.138975    7.570454
84
S8.log
Cu        4.559291    7.781928    7.969412
C        2.694284    7.827917    8.273755
N        1.713003    7.240024    7.557241
C        0.688455    8.310169    9.177109
C        0.470591    7.527005    8.091929
H        0.008655    8.756617    9.884300
H       -0.439312    7.148832    7.655107
C        1.962761    6.446089    6.383425
C        2.050945    5.053710    6.528959
C        2.137020    7.107079    5.161364
C        2.340045    4.312813    5.383179
C        2.428952    6.318273    4.046816
C        2.530488    4.938390    4.155971
H        2.418247    3.233029    5.447987
H        2.574272    6.790761    3.080380
H        2.755564    4.342779    3.277402
C        2.754673    9.243424   10.267877
C        3.228348    8.570200   11.401294
C        2.969802   10.609016   10.032946
C        3.946261    9.321549   12.333383
C        3.694174   11.312749   10.995147
C        4.175721   10.676672   12.133636
H        4.331898    8.839399   13.226178
H        3.886237   12.371152   10.853998
H        4.733923   11.243442   12.871624
N        2.056888    8.482813    9.266363
C        2.031626    8.618105    5.024229
H        1.715862    9.033398    5.986656
C        1.899534    4.379399    7.884381
H        1.317040    5.043167    8.532091
C        0.975350    9.019841    3.986876
H        1.253217    8.692407    2.980465
H        0.001602    8.583211    4.224784
H        0.865647   10.107821    3.961435
C        3.399104    9.228995    4.693998
H        3.328055   10.317754    4.615289
H        4.126494    8.993853    5.478550
H        3.788548    8.845526    3.745257
C        3.277758    4.196056    8.536090
H        3.916025    3.554810    7.919009
H        3.785985    5.157097    8.661828
H        3.181080    3.731684    9.522352
C        1.145891    3.047233    7.811298
H        1.728672    2.275875    7.298634
H        0.944321    2.679525    8.821134
H        0.190998    3.154683    7.289884
C        3.023675    7.077587   11.607887
H        2.351400    6.708572   10.826595
C        4.356379    6.332436   11.450660
H        5.079178    6.648378   12.209819
H        4.211081    5.252494   11.547587
H        4.793689    6.528637   10.464754
C        2.366742    6.767308   12.958337
H        3.011213    7.049579   13.796339
H        1.418822    7.300726   13.069082
H        2.167909    5.695159   13.043174
C        2.495955   11.289424    8.757679
H        1.729720   10.657419    8.296847
C        1.855734   12.657678    9.017681
H        2.587117   13.389613    9.373422
H        1.427856   13.051499    8.091581
H        1.057118   12.588713    9.760998
C        3.656959   11.404885    7.758177
H        4.067729   10.417491    7.516483
H        3.319598   11.866105    6.825037
H        4.464567   12.019325    8.169901
C        7.226654    8.021475    8.905866
H        8.309770    7.951112    8.758225
H        6.985943    9.033440    9.242532
H        6.932107    7.317176    9.682650
C        6.842602    8.776606    6.638912
H        6.533111    9.760445    7.002493
H        7.924151    8.796463    6.467867
H        6.346018    8.575138    5.692035
C        5.837399    5.984228    5.760058
H        5.077342    5.197637    5.833006
H        5.410128    6.795651    5.165620
H        6.661638    5.545587    5.180522
C        6.747056    5.172154    8.207944
H        7.819241    5.213603    8.442244
H        6.226791    5.230809    9.170918
H        6.537504    4.187300    7.784851
B        6.365232    6.330380    7.204585
N        6.518359    7.732398    7.638861
