161
2-W.log
W        1.960203   -1.856380    2.147237
Al       -0.896490    0.806863   -0.156847
O       -0.128262    0.376314    1.409772
O       -0.593932   -3.805360    2.392511
N       -2.809307    0.444036   -0.048184
O        4.479485    0.136697    2.251332
O        0.779593    0.340545    4.355589
N       -1.125476    2.691124   -0.531822
C        0.753461   -0.528079    0.754128
O        2.886504   -3.300412   -0.456201
O        3.430802   -3.670789    4.341379
C        3.575904   -0.569295    2.146849
C        0.293102   -3.080689    2.290400
C        2.889141   -2.999753    3.571001
C        1.134507   -0.422176    3.589180
C        2.572301   -2.820971    0.639046
C       -0.066503    3.480790   -1.114847
C       -3.744718    1.381154    0.059086
C       -3.214580   -0.940121    0.006808
C       -3.448473   -1.556086    1.251784
C        1.042893    3.861221   -0.346269
C        0.752060    4.754750   -2.988776
H        0.652831    5.108212   -4.011180
C       -3.454682   -0.789390    2.570051
H       -3.387067    0.279943    2.344981
C       -0.214704    3.906503   -2.455121
C        1.845991    5.163959   -2.231331
H        2.585148    5.834525   -2.662532
C       -2.237721   -1.134601    3.429842
H       -2.231691   -2.198173    3.693605
H       -2.250292   -0.551316    4.358020
H       -1.330130   -0.885988    2.874230
C       -3.341622   -1.650977   -1.197248
C        1.233696    3.416947    1.095885
H        0.413923    2.747067    1.368731
C       -1.399408    3.445765   -3.301467
H       -2.260154    3.310641   -2.638161
C        1.992157    4.707672   -0.931599
H        2.851089    5.023500   -0.343066
C       -3.620362   -3.016964   -1.137239
H       -3.695270   -3.586913   -2.061275
C       -3.459462    2.755501    0.092831
H       -4.294603    3.416728    0.288694
C       -3.719540   -2.925195    1.260739
H       -3.877097   -3.428143    2.211774
C       -3.791792   -3.656214    0.082584
H       -3.997257   -4.723285    0.116980
C       -2.239334    3.363905   -0.203139
C       -3.194626   -0.966924   -2.546926
H       -3.159871    0.115733   -2.377618
C        1.212685    4.610729    2.057936
H        2.040453    5.301754    1.859365
H        1.309161    4.263439    3.091932
H        0.278709    5.178846    1.981206
C       -5.198226    0.983881    0.136028
H       -5.841069    1.864462    0.109582
H       -5.407343    0.422240    1.049873
H       -5.452934    0.329800   -0.703827
C       -4.752155   -1.024957    3.355724
H       -5.648371   -0.830308    2.755921
H       -4.782652   -0.372040    4.234298
H       -4.817546   -2.057902    3.714507
C        2.520713    2.602630    1.255069
H        2.511091    1.726372    0.598768
H        2.612597    2.250588    2.288189
H        3.413518    3.197798    1.024862
C       -2.232729    4.875813   -0.207672
H       -2.223231    5.265376   -1.230710
H       -1.339562    5.264042    0.288242
H       -3.120688    5.257709    0.298106
C       -1.819602    4.457610   -4.370645
H       -1.984785    5.453684   -3.945788
H       -2.750899    4.131852   -4.845141
H       -1.069421    4.549474   -5.163877
C       -1.116541    2.080865   -3.943085
H       -2.016934    1.691371   -4.433771
H       -0.783007    1.342747   -3.205329
H       -0.329093    2.166497   -4.701203
C       -1.890948   -1.385715   -3.225496
H       -1.799052   -0.904840   -4.205630
H       -1.877342   -2.467665   -3.381307
H       -1.011105   -1.128723   -2.625508
C       -4.394848   -1.243625   -3.460171
H       -4.310796   -0.656382   -4.381307
H       -5.342954   -0.984464   -2.975966
H       -4.444052   -2.299548   -3.749029
O        1.253645   -1.129437   -1.594732
C        0.582967   -0.421823   -0.596776
Al        2.481705   -2.242961   -1.957578
N        4.282470   -1.766228   -2.444620
N        2.150701   -3.433550   -3.389547
C        4.986326   -2.474377   -3.317613
C        4.495274   -3.636230   -3.945834
H        5.212501   -4.192058   -4.538685
C        3.172696   -4.055073   -4.014838
C        6.381482   -2.067937   -3.722582
H        6.660912   -1.083496   -3.348949
H        6.447254   -2.071548   -4.813794
H        7.101112   -2.802974   -3.348674
C        2.884771   -5.238006   -4.907614
H        2.381063   -4.921329   -5.826224
H        2.218987   -5.947333   -4.408333
H        3.813486   -5.742801   -5.176518
C        4.886658   -0.626295   -1.789396
C        4.489866    0.656000   -2.202869
C        4.987520    1.759557   -1.508832
H        4.670248    2.758681   -1.799889
C        5.882459    1.597469   -0.461705
H        6.257179    2.464059    0.076368
C        6.313447    0.325353   -0.112748
H        7.032579    0.209849    0.694339
C        5.831714   -0.813494   -0.759413
C        3.623442    0.871156   -3.433197
H        3.292129   -0.106251   -3.799844
C        2.379266    1.698463   -3.127566
H        1.748835    1.196026   -2.386919
H        1.793659    1.844757   -4.041232
H        2.639705    2.689034   -2.745090
C        4.454932    1.507045   -4.555889
H        5.338723    0.904303   -4.794692
H        4.800096    2.507344   -4.270987
H        3.853674    1.607412   -5.466728
C        6.414076   -2.172255   -0.374860
H        5.958587   -2.940044   -1.009549
C        7.933892   -2.192774   -0.608545
H        8.209875   -1.852659   -1.610851
H        8.325864   -3.205865   -0.468039
H        8.444451   -1.541684    0.109446
C        6.127424   -2.564725    1.078892
H        5.058384   -2.678640    1.269634
H        6.517411   -1.816074    1.777245
H        6.612628   -3.519780    1.307903
C        0.830841   -3.768137   -3.879599
C        0.041978   -4.703027   -3.194551
C       -1.186633   -5.068384   -3.753804
H       -1.812127   -5.791841   -3.236496
C       -1.606866   -4.541003   -4.965353
H       -2.557263   -4.848562   -5.394123
C       -0.812739   -3.612269   -5.629627
H       -1.155324   -3.199472   -6.574329
C        0.409961   -3.202114   -5.101857
C        0.492491   -5.313481   -1.878425
H        1.563609   -5.115255   -1.765332
C       -0.231693   -4.646107   -0.704480
H       -0.102877   -3.556052   -0.700241
H        0.142143   -5.040993    0.245027
H       -1.309816   -4.838379   -0.748843
C        0.309543   -6.834187   -1.836647
H        0.796825   -7.325584   -2.686182
H       -0.748536   -7.117866   -1.846586
H        0.744678   -7.236507   -0.916316
C        1.257016   -2.161110   -5.827318
H        2.306050   -2.330250   -5.560875
C        1.165754   -2.257431   -7.352807
H        1.371729   -3.272274   -7.710340
H        1.893609   -1.581006   -7.812367
H        0.177074   -1.964357   -7.722333
C        0.894387   -0.746317   -5.355105
H        0.930200   -0.657572   -4.263095
H       -0.121067   -0.484355   -5.675230
H        1.583341   -0.009543   -5.786719
163
3-W.log
W       17.451025    5.053474   14.893182
Al       16.065951    2.432220   11.052754
Al       20.479176    1.587528   12.274698
O       17.556088    1.517155   10.914338
O       16.364321    3.474437   12.453500
O       19.837375    2.925328   13.289227
O       14.310939    4.462890   15.127432
N       21.153612    0.113700   13.261042
N       14.452087    1.477926   11.288671
N       21.972982    1.812485   11.125272
O       20.604554    5.666099   14.648021
O       16.686350    7.515814   12.987852
N       15.551613    3.449369    9.544533
C       17.465634    3.653208   13.169294
O       18.055941    2.698524   16.998781
C       18.573980    1.866860   11.721679
C       18.570015    2.833958   12.703557
O       17.349959    7.065710   17.374241
C       19.482641    5.410857   14.688292
C       15.445441    4.669533   15.047191
C       20.327428   -0.306997   14.371316
C       22.330618   -0.468568   13.040375
C       17.391294    6.336158   16.475233
C       16.980262    6.616127   13.651309
C       17.863019    3.520298   16.212916
C       16.466141    3.847003    8.495121
C       13.314278    2.139130   11.033023
C       14.357987    0.162712   11.890388
C       14.261359    0.025724   13.284284
C       23.053548    1.021190   11.150855
C       17.361450    4.913270    8.695810
C       17.328227    3.516421    6.268428
H       17.317159    2.980270    5.321919
C       14.382762    1.195883   14.246846
H       14.397634    2.129157   13.674298
C       19.262902   -1.194807   14.133441
C       16.442006    3.137581    7.277095
C       23.218208   -0.048097   12.039250
H       24.142480   -0.605736   11.952687
C       18.224124    4.559774    6.453138
H       18.909307    4.841133    5.657159
C       20.562693    0.242987   15.645826
C       15.709126    1.098130   15.010358
H       15.768836    0.159435   15.573746
H       15.796642    1.921787   15.723259
H       16.576607    1.133947   14.340819
C       14.345718   -0.964836   11.041878
C       17.406351    5.746702    9.968829
H       16.693057    5.331977   10.689604
C       15.501433    1.968824    7.011556
H       14.856030    1.834493    7.886448
C       18.235870    5.244272    7.657869
H       18.938687    6.060802    7.802613
C       14.147389   -2.219535   11.616473
H       14.119222   -3.101064   10.983715
C       21.904033    2.847822   10.116206
C       13.261257    3.325750   10.283248
H       12.288810    3.794145   10.199818
C       14.082684   -1.257101   13.811611
H       13.999880   -1.377094   14.889038
C       19.054555   -1.887362   12.792591
H       19.777644   -1.476266   12.079016
C       14.001638   -2.368582   12.990261
H       13.844351   -3.355595   13.417335
C       22.225957    4.175678   10.468839
C       14.283634    3.874612    9.494160
C       22.765385   -1.613550   13.916666
H       23.046971   -1.235586   14.905146
H       23.625007   -2.127729   13.485117
H       21.951263   -2.325909   14.067930
C       14.549368   -0.839135    9.536008
H       15.239540   -0.001946    9.373358
C       21.745895    1.156413   15.946055
H       22.389678    1.186255   15.059567
C       21.105366    1.089745    8.410176
H       21.366173    0.408962    9.227928
C       16.997437    7.199433    9.686733
H       17.697764    7.674900    8.990531
H       16.993993    7.775959   10.615300
H       15.996858    7.266787    9.245945
C       18.404357   -1.489131   15.194403
H       17.568400   -2.165967   15.029936
C       19.671544   -0.078195   16.669571
H       19.814847    0.357401   17.654989
C       12.006115    1.598434   11.550414
H       11.877753    0.547710   11.278345
H       11.167637    2.176074   11.160667
H       11.992835    1.650934   12.643362
C       19.589996    0.996285    8.193569
H       19.028350    1.240515    9.100889
H       19.314416   -0.019215    7.884095
H       19.268642    1.687926    7.405067
C       22.192334    5.138069    9.457716
H       22.447073    6.166527    9.691052
C       13.212221    1.271430   15.235450
H       12.240107    1.257363   14.730420
H       13.278685    2.197632   15.813253
H       13.228065    0.433350   15.941275
C       18.800676    5.703780   10.607467
H       19.140325    4.676424   10.773264
H       18.791940    6.217695   11.574439
H       19.542704    6.197873    9.969770
C       21.460705    3.513513    7.847754
H       21.138190    3.272035    6.837821
C       21.505843    2.504370    8.811171
C       22.590656    4.569359   11.900504
H       21.872252    4.074652   12.567722
C       17.654044   -1.649325   12.221870
H       16.873203   -2.037706   12.885017
H       17.552413   -2.164268   11.259197
H       17.463515   -0.586819   12.051559
C       18.595136   -0.926465   16.448244
H       17.907217   -1.152793   17.258686
C       24.167603    1.251764   10.159590
H       23.865501    0.892443    9.170846
H       25.065166    0.710765   10.461953
H       24.400939    2.313763   10.059509
C       19.328644   -3.393206   12.915324
H       18.616648   -3.863958   13.602510
H       20.336463   -3.599619   13.291058
H       19.225865   -3.881676   11.940318
C       13.900179    4.955083    8.518061
H       14.603001    5.790028    8.570684
H       12.891320    5.316307    8.719940
H       13.935632    4.572515    7.493784
C       14.594211    2.219278    5.799726
H       14.020290    3.146268    5.897688
H       13.882046    1.394908    5.683182
H       15.175351    2.287533    4.873558
C       22.454628    6.072474   12.157173
H       23.217675    6.647192   11.618310
H       22.580560    6.271424   13.223645
H       21.467083    6.446115   11.867351
C       16.294755    0.671968    6.814555
H       15.616657   -0.159896    6.594596
H       16.878580    0.420292    7.706321
H       16.992462    0.760508    5.974275
C       22.588805    0.617830   17.109910
H       22.029880    0.649233   18.051336
H       23.486079    1.231484   17.241668
H       22.904390   -0.419574   16.950404
C       21.846536    0.610200    7.154739
H       21.531725    1.170461    6.267706
H       21.626344   -0.445999    6.967954
H       22.932638    0.720665    7.243442
C       21.817024    4.815207    8.160085
H       21.792351    5.586852    7.394178
C       21.295262    2.594257   16.226935
H       20.710124    2.982571   15.388705
H       22.166435    3.241454   16.379789
H       20.678200    2.638969   17.131146
C       24.007062    4.123241   12.292845
H       24.119555    3.036028   12.312679
H       24.247597    4.493166   13.294982
H       24.749324    4.534934   11.597792
C       15.196379   -2.086757    8.926205
H       15.486579   -1.891662    7.890243
H       14.504751   -2.936345    8.910816
H       16.092573   -2.385045    9.478891
C       13.242473   -0.517225    8.797569
H       12.828444    0.452905    9.088645
H       12.487797   -1.286614    8.998910
H       13.412040   -0.490008    7.714498
165
4-W.log
W        3.241032    4.855354    7.154592
Al        1.774322    9.182707    5.503079
Al        6.988674    7.864194    5.101126
O        2.101100    7.511322    6.012133
N        7.786752    7.073011    3.578830
O        3.380901    9.713332    5.097963
O        5.621722    6.947545    5.773376
O        3.284746    2.205584    8.932149
N        8.518302    7.956337    6.201922
N        0.907101   10.248971    6.780722
N        0.610086    9.418265    4.053360
C        0.342526    9.363973    8.998229
C       -0.549293   12.105487    7.461163
H        0.256389   12.505092    8.081618
H       -1.239226   11.581375    8.131135
H       -1.086771   12.927273    6.986452
C       10.679327    7.105165    7.005018
H       10.969566    8.114584    7.307374
H       11.547644    6.585575    6.598483
H       10.349339    6.579036    7.906368
C        7.236083    7.299870    2.258984
C        9.673753    6.308096    4.874631
H       10.534400    5.650763    4.857080
O        3.243439    2.981665    4.552097
C        8.544810    6.496714   10.099899
H        8.334557    7.011915   11.043727
H        9.625209    6.555942    9.929030
H        8.277861    5.443717   10.234887
C        6.242099    7.090555    9.279368
H        5.922406    6.087988    9.581854
H        5.644557    7.389403    8.411734
H        6.019119    7.777151   10.104239
O        2.991490    6.582921    9.861152
C        8.524283    8.910593    7.290519
C        4.429645    7.607061    5.695744
O        5.907545   10.632511    4.515997
C        4.431166    8.910821    5.236373
C        0.306767    6.606315    1.634380
H       -0.177538    5.638468    1.553820
C        5.783633    9.461927    4.857711
C        8.898382    6.340236    3.704579
C        7.737405    7.096168    8.941336
H        7.873394    6.455111    8.064547
C        3.849981    5.840846    2.654033
H        3.339860    5.226150    3.398578
H        3.414018    5.596547    1.679238
H        3.618073    6.890890    2.863974
C       10.624771   10.461718    5.234427
H       10.848835   10.814333    4.220737
H       10.877529    9.397142    5.276980
H       11.282929   10.995832    5.929759
C        3.961969    9.999606    1.882525
H        4.200380    9.196414    2.584086
H        4.564284   10.868191    2.164862
H        4.270179    9.668493    0.883521
C        5.362180    5.577178    2.688513
H        5.689355    5.694950    3.726407
C        0.166037    7.350424    2.805898
C        9.557636    7.141991    5.999743
C        1.071157    7.072343    0.571383
H        1.162932    6.475736   -0.332752
C        7.335892    8.469838    0.153511
H        7.793145    9.218572   -0.489177
C        9.151726   10.719587    5.578671
H        8.537160   10.133327    4.886389
C        3.418047   11.427350    7.859573
H        3.128372   11.360349    6.808127
C        8.180129    8.508679    8.592510
C        2.465256   10.342148    1.917970
H        2.264985   10.822524    2.880711
C       -0.948593    8.764690    8.452873
H       -1.211794    9.283203    7.524800
C        1.238790   10.085328    8.182185
C        7.838863    8.277185    1.439858
C        6.107772    6.582136    1.820524
C        1.632133    9.069025    1.828249
C        8.788529   12.184878    5.329921
H        9.434067   12.870321    5.890754
H        7.744614   12.378580    5.591771
H        8.911485   12.420202    4.269206
C       -2.135152    8.927428    9.408025
H       -2.013246    8.325961   10.314866
H       -3.055595    8.591144    8.919988
H       -2.272605    9.970389    9.715171
C        8.824119   10.258801    6.994854
C        5.648933    6.808235    0.519413
H        4.787290    6.251310    0.160493
C        6.259956    7.730066   -0.315841
H        5.888457    7.884707   -1.325708
C        8.477103   10.620963    2.038658
H        8.133286   10.996198    1.067986
H        9.290550   11.274482    2.374998
H        7.645931   10.706372    2.748533
C       -0.644027    6.802020    3.978333
H       -0.131803    7.102523    4.900406
C        8.826920   11.176584    8.044694
H        9.059082   12.217444    7.843909
C        8.195571    9.470228    9.606831
H        7.933719    9.173729   10.619656
C        8.974977    9.174291    1.914972
H        9.291494    8.843738    2.910711
C        1.741948    8.279409    0.680330
H        2.379554    8.616429   -0.133852
C        8.525958   10.788743    9.344068
H        8.536123   11.521242   10.147013
C       -0.009945   11.155253    6.423562
C        0.801851    8.608383    2.867006
C        5.667383    4.136180    2.259210
H        5.101402    3.428442    2.872771
H        6.731531    3.898247    2.365289
H        5.389224    3.973555    1.211091
C       -0.726614    7.292570    8.094416
H        0.108001    7.180822    7.396263
H       -1.621483    6.856411    7.635557
H       -0.486516    6.706337    8.989207
C        0.688498    9.156208   10.331517
H        0.021533    8.588846   10.974737
C       10.201884    9.107382    0.997211
H       11.017057    9.709147    1.413391
H        9.978450    9.501558   -0.000192
H       10.569495    8.083316    0.872999
C       -1.084402   10.662512    2.778940
H       -1.920941   11.331847    2.982515
H       -1.460334    9.730574    2.350829
H       -0.443385   11.125567    2.023423
C        4.856208   10.900911    7.961639
H        5.299440   11.102525    8.944029
H        5.487068   11.380780    7.205965
H        4.899156    9.818792    7.796237
C        9.408099    5.555805    2.522558
H        9.905941    6.226253    1.814627
H        8.589089    5.072998    1.984892
H       10.128029    4.802518    2.845522
C       -0.290699   10.406303    4.034132
C       -0.542136   11.247375    5.129826
H       -1.274274   12.029252    4.970602
C        1.878982    9.649276   10.850267
H        2.134590    9.468679   11.890697
C        2.740020   10.366223   10.036115
H        3.668540   10.754763   10.447073
C        2.444519   10.600703    8.689700
C        2.139377   11.343625    0.802428
H        2.747925   12.245974    0.921000
H        1.087555   11.647516    0.798135
H        2.362935   10.922513   -0.184095
C       -0.701599    5.272526    3.996236
H       -1.140113    4.933187    4.938074
H        0.298213    4.832070    3.915453
H       -1.320212    4.877651    3.182053
C        3.235831    6.851629    6.140586
O        6.446918    4.537838    7.208083
O        0.061563    4.507547    7.077335
C        5.315149    4.752880    7.168659
C        1.199287    4.712660    7.087865
C        3.102411    5.974144    8.889778
C        3.265219    3.159577    8.275549
C        3.262580    3.691840    5.463228
C       -2.066819    7.375646    4.025822
H       -2.075884    8.456356    4.196356
H       -2.630940    6.910492    4.841573
H       -2.599251    7.170397    3.089378
C        3.361580   12.906158    8.265116
H        3.634146   13.035510    9.318966
H        2.361079   13.330211    8.124781
H        4.061458   13.492305    7.660387
86
Int-1(W).log
W        2.159013   -1.904187   -0.480922
Al       -0.876505    0.757891   -0.271061
O        0.038263   -0.129342    1.040304
O       -0.011624   -4.279323   -0.544968
N       -2.733961    0.545065   -0.369680
O        4.158754    0.616993   -0.475362
O        2.379571   -2.138002    2.725282
N       -0.809850    2.629481   -0.280225
C        0.549044   -0.526886   -0.114428
O        1.813951   -1.558809   -3.649277
O        4.588852   -3.964629   -0.894139
C        3.458663   -0.298155   -0.468166
C        0.779951   -3.443010   -0.513883
C        3.713974   -3.222665   -0.757477
C        2.302727   -2.057295    1.580828
C        1.936110   -1.682365   -2.506899
C        0.483496    3.209052    0.010761
C       -3.575312    1.554885   -0.608921
C       -3.228064   -0.796303   -0.146714
C       -3.515143   -1.201266    1.169470
C        0.839845    3.428805    1.353476
C        2.660592    3.906409   -0.723573
H        3.380410    4.079518   -1.519362
C       -3.410416   -0.261677    2.364421
H       -3.121839    0.730431    1.997716
C        1.383274    3.446372   -1.043676
C        3.032470    4.133293    0.594324
H        4.034389    4.485480    0.823133
C       -2.325194   -0.725108    3.345132
H       -2.573626   -1.704086    3.770368
H       -2.238050   -0.015339    4.175735
H       -1.350387   -0.803068    2.854534
C       -3.320542   -1.685145   -1.232259
C       -0.112517    3.172420    2.514994
H       -1.056810    2.791692    2.108015
C        1.021078    3.180796   -2.498750
H       -0.062399    3.023202   -2.557279
C        2.126170    3.901062    1.618838
H        2.425579    4.077067    2.649343
C       -3.703509   -3.001002   -0.970821
H       -3.766810   -3.710920   -1.791582
C       -3.163154    2.890823   -0.725328
H       -3.938453    3.616004   -0.938722
C       -3.902389   -2.525957    1.375875
H       -4.124771   -2.863586    2.385397
C       -3.992428   -3.421626    0.319830
H       -4.282329   -4.452428    0.503437
C       -1.870751    3.401162   -0.525907
C       -2.984235   -1.269046   -2.657721
H       -2.882041   -0.177564   -2.678845
C       -0.427969    4.469956    3.270663
H        0.474951    4.889027    3.728193
H       -1.148677    4.278915    4.072619
H       -0.850856    5.236090    2.611448
C       -5.042656    1.252155   -0.751861
H       -5.609553    2.155825   -0.976791
H       -5.429861    0.807309    0.169932
H       -5.202907    0.518112   -1.547946
C       -4.759658   -0.111583    3.078990
H       -5.546946    0.234940    2.400401
H       -4.677954    0.609735    3.898722
H       -5.088918   -1.064230    3.507978
C        0.439596    2.107745    3.471709
H        0.640567    1.168409    2.948340
H       -0.282901    1.908632    4.271399
H        1.369383    2.445428    3.943091
C       -1.680302    4.892682   -0.590617
H       -0.963558    5.148407   -1.377842
H       -1.261871    5.264334    0.349448
H       -2.624430    5.400854   -0.788040
C        1.354316    4.370183   -3.406263
H        0.894775    5.297288   -3.045872
H        0.992252    4.182253   -4.422161
H        2.434468    4.537959   -3.470884
C        1.702605    1.900225   -2.998251
H        1.429011    1.691993   -4.038155
H        1.414339    1.036002   -2.390911
H        2.793333    1.992448   -2.944042
C       -1.640932   -1.870059   -3.091652
H       -1.378022   -1.548990   -4.105207
H       -1.681766   -2.965205   -3.080807
H       -0.834175   -1.563065   -2.418084
C       -4.096395   -1.638282   -3.645800
H       -3.862439   -1.246481   -4.640890
H       -5.065388   -1.230205   -3.337533
H       -4.207610   -2.723632   -3.739754
88
Int-2(W).log
W        2.154036   -1.741906    1.453122
Al       -1.176450    0.967874   -0.258264
O       -0.301106    0.177108    1.181885
O        0.306209   -4.369297    1.210204
N       -3.040641    0.773010   -0.311888
O        4.004481    0.883531    1.689437
O        0.818766   -1.047219    4.286079
N       -1.108273    2.843907   -0.287320
C        0.604366   -0.557014    0.583610
O        3.467998   -2.408250   -1.417763
O        4.470012   -3.493947    2.836138
C        3.348091   -0.058584    1.605382
C        0.970860   -3.434185    1.297978
C        3.642567   -2.868389    2.330854
C        1.304159   -1.300919    3.272107
C        2.951956   -2.142440   -0.426207
C        0.220864    3.394295   -0.449636
C       -3.899072    1.795581   -0.237815
C       -3.522000   -0.576813   -0.515033
C       -3.693157   -1.426769    0.592616
C        0.989799    3.710030    0.686119
C        2.068433    3.921914   -1.894112
H        2.495689    4.007716   -2.890385
C       -3.439592   -0.980976    2.027176
H       -3.033802    0.036064    2.004061
C        0.746715    3.498386   -1.752500
C        2.848666    4.223707   -0.786789
H        3.880257    4.538681   -0.916730
C       -2.401310   -1.873881    2.718337
H       -2.779774   -2.893018    2.855353
H       -2.153062   -1.472728    3.706211
H       -1.475609   -1.928052    2.139160
C       -3.729718   -1.026553   -1.833361
C        0.445388    3.637534    2.107765
H       -0.608578    3.340289    2.057345
C       -0.069148    3.186601   -3.002432
H       -1.063794    2.845725   -2.690481
C        2.309416    4.120155    0.487380
H        2.927357    4.355874    1.350272
C       -4.139007   -2.346657   -2.018999
H       -4.298079   -2.718527   -3.028270
C       -3.494280    3.135391   -0.155725
H       -4.284737    3.872667   -0.090433
C       -4.111833   -2.737090    0.351178
H       -4.254248   -3.411655    1.191853
C       -4.335604   -3.196020   -0.938473
H       -4.653220   -4.221875   -1.103403
C       -2.183856    3.632068   -0.220707
C       -3.487862   -0.140963   -3.049934
H       -3.305395    0.882311   -2.701354
C        0.513942    5.008008    2.796694
H        1.552765    5.318697    2.952217
H        0.032807    4.962953    3.779040
H        0.022308    5.793212    2.211955
C       -5.376255    1.511004   -0.291433
H       -5.955026    2.410002   -0.077640
H       -5.648870    0.724637    0.416896
H       -5.647709    1.147025   -1.288214
C       -4.741355   -0.945190    2.838572
H       -5.483551   -0.271128    2.397227
H       -4.543386   -0.604493    3.860053
H       -5.192872   -1.941638    2.900400
C        1.182444    2.586312    2.947367
H        1.058900    1.585778    2.525672
H        0.785399    2.572228    3.968091
H        2.254031    2.807122    3.005745
C       -1.993657    5.124514   -0.226538
H       -1.393930    5.431344   -1.088191
H       -1.445713    5.435920    0.668076
H       -2.952526    5.642719   -0.252212
C       -0.268052    4.447035   -3.855150
H       -0.747713    5.252843   -3.288983
H       -0.895087    4.224782   -4.724897
H        0.690914    4.826933   -4.224144
C        0.563554    2.066273   -3.837958
H       -0.064407    1.847424   -4.708982
H        0.684786    1.140914   -3.266266
H        1.550428    2.361878   -4.210902
C       -2.240925   -0.598597   -3.820245
H       -2.049500    0.070276   -4.667122
H       -2.382725   -1.609343   -4.219251
H       -1.343650   -0.617958   -3.192020
C       -4.707782   -0.092341   -3.977778
H       -4.533062    0.613149   -4.796567
H       -5.613154    0.220888   -3.446378
H       -4.909308   -1.071124   -4.425848
O        0.803051   -0.843431   -1.871492
C        0.264231   -0.313198   -0.931466
161
Int-3(W).log
W       17.992052    5.713850   14.055527
Al       16.078177    2.410751   11.209320
Al       20.534941    1.519823   12.180906
O       17.551234    1.487528   10.948670
O       16.492868    3.502306   12.526922
O       19.983598    2.899241   13.169328
O       14.905783    6.366907   13.522843
N       21.099418   -0.022815   13.105887
N       14.486331    1.498094   11.569869
N       22.082284    1.774351   11.125960
O       20.992767    5.081229   15.015793
N       15.479403    3.458057    9.759912
C       17.682215    3.786880   13.035833
O       17.111937    4.733240   16.882132
C       18.619640    1.831512   11.690116
C       18.693394    2.829266   12.640290
O       18.460690    8.699456   15.075171
C       19.934731    5.259873   14.589108
C       16.028470    6.131216   13.678967
C       20.095334   -0.660151   13.929296
C       22.330890   -0.526547   13.030087
C       18.296104    7.611411   14.703660
C       17.450250    5.122179   15.834491
C       16.426778    3.918217    8.770606
C       13.321970    2.122457   11.341618
C       14.505357    0.231966   12.268027
C       14.614348    0.199749   13.667984
C       23.186284    1.029302   11.247725
C       17.254779    5.027025    9.039841
C       17.501988    3.590305    6.642485
H       17.606096    3.037923    5.711165
C       14.755180    1.454395   14.519471
H       14.661339    2.331789   13.871524
C       19.324370   -1.698291   13.370898
C       16.538772    3.192157    7.569969
C       23.318969   -0.013908   12.174825
H       24.277745   -0.517267   12.194806
C       18.331660    4.674235    6.892346
H       19.080718    4.968819    6.161653
C       19.857856   -0.184029   15.231864
C       16.147095    1.509714   15.163210
H       16.274775    0.696296   15.887447
H       16.293157    2.460095   15.688272
H       16.943199    1.407028   14.417843
C       14.459826   -0.950659   11.498300
C       17.130237    5.870866   10.304592
H       16.468237    5.351076   11.001535
C       15.668871    1.978225    7.266585
H       14.881627    1.917410    8.026210
C       18.201975    5.383142    8.077640
H       18.855782    6.231420    8.265472
C       14.470069   -2.170112   12.174518
H       14.427689   -3.097420   11.611052
C       22.008759    2.784961   10.094138
C       13.199464    3.239446   10.502810
H       12.205818    3.659094   10.406770
C       14.632439   -1.049941   14.294209
H       14.719010   -1.096101   15.377241
C       19.537486   -2.211140   11.951810
H       20.416408   -1.710118   11.530389
C       14.548962   -2.222624   13.562144
H       14.556065   -3.184440   14.069183
C       22.224600    4.138075   10.432732
C       14.192029    3.798111    9.678030
C       22.684078   -1.730992   13.862237
H       22.398987   -1.578129   14.906239
H       23.751737   -1.945407   13.805270
H       22.129902   -2.606093   13.507513
C       14.409031   -0.908346    9.972563
H       15.016932   -0.051522    9.655019
C       20.641426    0.961978   15.859832
H       21.305048    1.384423   15.098971
C       21.348576    0.948761    8.423019
H       21.662268    0.302840    9.250400
C       16.504269    7.239489   10.003979
H       17.124178    7.811107    9.303602
H       16.408242    7.820787   10.927532
H       15.504856    7.144779    9.568047
C       18.314232   -2.262180   14.149769
H       17.691451   -3.048948   13.729755
C       18.851796   -0.802211   15.978370
H       18.658768   -0.456029   16.991030
C       12.072055    1.619999   12.016387
H       11.988434    0.532948   11.956181
H       11.182688    2.077569   11.581704
H       12.115183    1.882577   13.079100
C       19.835131    0.773219    8.247670
H       19.283652    1.035658    9.157368
H       19.591999   -0.264122    7.987113
H       19.465576    1.421908    7.444292
C       22.125266    5.081864    9.407850
H       22.291668    6.130679    9.631797
C       13.667708    1.549814   15.596673
H       12.658825    1.497155   15.172610
H       13.761272    2.496332   16.137999
H       13.758973    0.740389   16.329659
C       18.483135    6.065673   11.007389
H       19.007209    5.123380   11.186244
H       18.329236    6.625975   11.957988
H       19.153993    6.712472   10.429143
C       21.573798    3.379533    7.804583
H       21.300994    3.098773    6.790104
C       21.668261    2.393111    8.787226
C       22.560895    4.573905   11.857902
H       21.919740    3.999202   12.535616
C       18.335743   -1.872516   11.060569
H       17.425070   -2.341274   11.453537
H       18.499247   -2.247595   10.042399
H       18.152846   -0.794163   11.006023
C       18.083076   -1.827028   15.447338
H       17.294481   -2.282237   16.041659
C       24.347824    1.265767   10.314692
H       24.132379    0.804807    9.344070
H       25.257334    0.813225   10.712505
H       24.517816    2.329231   10.137550
C       19.812146   -3.720432   11.927923
H       18.940163   -4.288027   12.270728
H       20.656153   -3.995198   12.569799
H       20.040159   -4.049744   10.908632
C       13.745328    4.769716    8.618338
H       14.460521    5.584592    8.492131
H       12.763222    5.178203    8.859815
H       13.673428    4.249855    7.656065
C       14.978448    2.086192    5.901855
H       14.409998    3.017520    5.805850
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H       19.036271    1.760862   17.117896
C       24.026132    4.290137   12.218439
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H       12.986582   -0.735708    8.341076
86
TS-1(W).log
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Al       -1.008358    0.317441    0.003306
O        0.510606   -0.415803    1.827171
O        2.002664   -4.242984   -0.150298
N       -2.693709   -0.396861    0.595683
O        3.573926    1.964655   -0.770713
O        4.189706   -1.226339    2.444513
N       -1.366597    2.109287    0.624884
C        0.939297   -0.540056    0.709518
O        0.930042   -0.891135   -3.067966
O        5.392307   -1.955192   -1.951611
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C        3.671517   -1.189415    1.418484
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C       -0.368924    3.087970    0.248172
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H       -6.071103   -0.891813   -1.626647
H       -5.581431   -1.752589   -3.090870
88
TS-2(W).log
W       -2.615627   -1.473720   -0.049945
Al        1.127553    0.448699    0.295403
O        0.333417   -0.694848   -0.843524
O       -1.456467   -3.634269    2.032831
N        2.990240    0.283949    0.137664
O       -3.857392    0.672262   -2.100761
O       -1.407416   -3.095819   -2.550283
N        0.992936    2.311751    0.114286
C       -0.676725   -0.553725   -0.007261
O       -3.686611    0.312428    2.395826
O       -5.384491   -3.096357   -0.172412
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C       -1.879712   -2.868184    1.284216
C       -4.397184   -2.499931   -0.117964
C       -1.855871   -2.530845   -1.653622
C       -3.273349   -0.325223    1.526888
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H        5.529938   -2.283438    3.290045
O       -0.397377   -0.496778    2.866884
C        0.342683   -0.153740    2.044912
161
TS-3(W).log
W        3.478521   19.049025    3.727063
Al       -0.350697   18.555225    6.093020
Al        2.617373   14.999515    5.619397
O        3.541040   16.318403    4.801650
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N        3.868973   14.337744    6.909690
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165
TS-4(W).log
W       -1.816083   -2.147054   -2.465205
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N       -2.945655    2.611557    1.342675
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C        3.191148    2.450439   -1.518890
C        4.909045   -0.773462   -2.190219
H        5.590526   -1.086524   -2.972506
O       -1.416710   -0.051742   -4.859102
C        2.961288   -5.341471   -0.433481
H        2.785532   -6.110073    0.328204
H        4.036587   -5.325874   -0.640695
H        2.441317   -5.650867   -1.345810
C        0.955779   -4.067050    0.390143
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H        0.532286   -3.081025    0.605737
H        0.795598   -4.710668    1.263661
O       -2.436900   -4.372860   -0.227175
C        3.988831   -2.226366    1.120778
C        0.101183   -0.414669   -0.387767
O        2.180013    1.544925    2.350963
C        0.488296    0.570718    0.486962
C       -3.201239    4.505108   -1.855592
H       -3.754040    4.477064   -2.789110
C        2.430131    0.867160    1.444575
C        4.367417    0.511537   -2.323094
C        2.440730   -3.971988    0.023667
H        2.517128   -3.277366   -0.816855
C       -0.413545    2.350200   -2.457092
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H       -0.745592    3.287035   -2.917570
H       -0.519273    2.458424   -1.372779
C        6.965800   -0.717095    1.770568
H        7.527004    0.223097    1.718391
H        7.028892   -1.199459    0.789565
H        7.462344   -1.369027    2.498556
C        0.649356    4.400101    1.382641
H        0.767891    3.469077    0.824679
H        1.261623    4.330708    2.288335
H        1.039677    5.221802    0.771839
C        1.028655    2.005255   -2.847151
H        1.219902    0.971619   -2.540169
C       -3.417872    3.513259   -0.898238
C        4.805043   -1.637028   -1.082013
C       -2.271544    5.516833   -1.649905
H       -2.120580    6.277984   -2.411367
C        3.823500    4.707330   -0.957933
H        4.514913    5.406310   -0.492668
C        5.511455   -0.451688    2.181029
H        5.064481    0.182138    1.407289
C       -0.080941   -0.624292    3.946457
H       -0.113407    0.240989    3.275865
C        3.255806   -3.425684    1.185584
C       -0.820498    4.640703    1.753975
H       -1.122732    3.839551    2.436657
C       -4.800843   -1.779965    2.242535
H       -4.942969   -0.707595    2.410170
C       -2.411375   -1.233347    3.045679
C        4.098196    3.339942   -0.906865
C        2.025770    2.922207   -2.152723
C       -1.709066    4.581517    0.515730
C        5.457357    0.330643    3.496642
H        5.959570   -0.199872    4.312545
H        4.423629    0.527815    3.799459
H        5.963230    1.293677    3.381564
C       -5.907519   -2.511397    3.012002
H       -5.906642   -3.584597    2.794621
H       -6.888096   -2.121856    2.719465
H       -5.800505   -2.394384    4.096304
C        4.712038   -1.748232    2.235063
C        1.799323    4.300431   -2.177192
H        0.902742    4.680236   -2.660502
C        2.688563    5.189703   -1.592757
H        2.495045    6.259034   -1.628066
C        5.294576    3.212691    1.307287
H        5.206281    4.293274    1.465252
H        6.208253    2.877606    1.811468
H        4.437824    2.735532    1.792271
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C        4.711918   -2.514576    3.400469
H        5.269311   -2.171388    4.267084
C        3.285508   -4.151200    2.380406
H        2.730282   -5.084233    2.443370
C        5.362778    2.882751   -0.189047
H        5.447246    1.794601   -0.289069
C       -1.520073    5.537222   -0.485843
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C        4.007719   -3.709434    3.476753
H        4.021615   -4.291772    4.394502
C       -3.492939    0.821452    3.698419
C       -2.691031    3.593878    0.307895
C        1.203479    2.075381   -4.371089
H        0.463060    1.442759   -4.868252
H        2.197761    1.738162   -4.682909
H        1.068842    3.103127   -4.728694
C       -4.934134   -2.011825    0.735468
H       -4.164933   -1.453312    0.196809
H       -5.915686   -1.685426    0.374633
H       -4.816314   -3.073583    0.490088
C       -3.089274   -3.528470    2.816715
H       -3.833830   -4.271217    2.543772
C        6.626307    3.507974   -0.796485
H        7.521619    3.086934   -0.326689
H        6.648094    4.591454   -0.635661
H        6.696759    3.336562   -1.874977
C       -4.375477    4.313946    2.398577
H       -5.170151    4.344119    3.145027
H       -4.784212    4.576107    1.420709
H       -3.634481    5.076831    2.652732
C        1.344688   -1.179174    3.895929
H        1.508125   -1.959279    4.648063
H        2.059914   -0.378173    4.105262
H        1.587082   -1.608324    2.916105
C        4.906801    1.351802   -3.453665
H        4.176832    2.079278   -3.810440
H        5.215108    0.708220   -4.279767
H        5.788438    1.905165   -3.114614
C       -3.723403    2.954682    2.377782
C       -3.959153    2.126991    3.482354
H       -4.602905    2.532923    4.253356
C       -1.830889   -3.942545    3.222531
H       -1.596691   -5.002590    3.270916
C       -0.869996   -3.001539    3.565630
H        0.111131   -3.341214    3.882883
C       -1.134170   -1.632147    3.492369
C       -0.948140    5.977445    2.497997
H       -0.346688    5.958133    3.412826
H       -1.979899    6.210928    2.779325
H       -0.582654    6.806498    1.882009
C       -4.595648    2.108142   -2.666883
H       -5.178019    1.193208   -2.798683
H       -3.635223    1.971749   -3.176199
H       -5.138357    2.919922   -3.164969
C       -1.242763   -0.729872   -0.823015
O        1.168608   -3.255342   -2.966992
O       -4.865352   -1.175845   -2.378382
C        0.137768   -2.808318   -2.711506
C       -3.756046   -1.503103   -2.365344
C       -2.196410   -3.558846   -1.008090
C       -2.365772   -3.506985   -3.871472
C       -1.527723   -0.782691   -3.970234
C       -5.769700    2.625845   -0.513012
H       -5.704661    2.661638    0.578580
H       -6.462123    1.819268   -0.775606
H       -6.204153    3.570305   -0.862442
C       -0.378703   -0.116781    5.364891
H       -0.422153   -0.951879    6.074186
H       -1.326795    0.425768    5.419363
H        0.410215    0.567545    5.694601
