73
1.log
Al       10.188542    1.553179    3.544343
N        9.056951    2.897809    4.542831
N       10.522811    2.991042    2.162315
C        8.945094    4.209605    4.348456
C        9.519203    4.877777    3.260244
H        9.357249    5.945679    3.201947
C       10.211486    4.283235    2.196774
C        8.128099    5.034415    5.315415
H        7.069061    4.765572    5.242332
H        8.235270    6.098778    5.107843
H        8.434032    4.831717    6.345193
C       10.611746    5.175546    1.045003
H       10.234433    4.772050    0.101297
H       11.701789    5.216367    0.955804
H       10.230096    6.186713    1.182798
C        8.292211    2.296262    5.598995
C        6.945880    1.957301    5.351260
C        6.230752    1.303923    6.354027
H        5.194582    1.030347    6.180311
C        6.824651    0.991522    7.572245
H        6.253647    0.479588    8.340124
C        8.148220    1.336505    7.801424
H        8.609363    1.092473    8.754719
C        8.905528    1.992207    6.826316
C        6.293304    2.251468    4.008091
H        6.846558    3.065703    3.528522
C        6.395111    1.027017    3.089380
H        7.436341    0.712383    2.955962
H        5.971879    1.246849    2.103061
H        5.848655    0.181181    3.519692
C        4.835770    2.703616    4.137949
H        4.732474    3.530444    4.847074
H        4.187857    1.888639    4.474634
H        4.459617    3.035124    3.165994
C       10.349310    2.359015    7.128519
H       10.754340    2.884352    6.257149
C       10.445081    3.306625    8.330882
H        9.853013    4.213657    8.178439
H       11.484739    3.601621    8.500898
H       10.082897    2.821617    9.242982
C       11.200993    1.105354    7.361993
H       11.157224    0.436035    6.498323
H       10.848454    0.553305    8.239576
H       12.245726    1.380760    7.536358
C       11.178040    2.473376    0.994208
C       12.578111    2.569719    0.874595
C       13.188217    2.008421   -0.247426
H       14.267671    2.067945   -0.352042
C       12.440480    1.368228   -1.228513
H       12.932768    0.939261   -2.095332
C       11.063271    1.271580   -1.089721
H       10.481516    0.762060   -1.853209
C       10.408288    1.811101    0.020286
C       13.430690    3.216664    1.954694
H       12.772306    3.802186    2.604511
C       14.093780    2.135126    2.818309
H       13.345680    1.474822    3.268113
H       14.686468    2.588512    3.618987
H       14.759889    1.517284    2.206759
C       14.487222    4.167955    1.382393
H       14.045140    4.909315    0.709849
H       15.253685    3.624645    0.821352
H       14.993377    4.698899    2.193655
C        8.898754    1.660425    0.136483
H        8.578127    2.130813    1.073242
C        8.174511    2.376050   -1.009910
H        8.433390    3.438202   -1.045966
H        7.090350    2.292372   -0.886641
H        8.436722    1.934279   -1.976718
C        8.499316    0.180999    0.192648
H        8.986909   -0.323180    1.032824
H        8.787752   -0.338408   -0.726917
H        7.415825    0.079880    0.309089
75
2.log
Al        9.249277    1.603083    2.935899
N        8.678595    2.752133    4.312451
N       10.083714    2.895939    1.861997
C        8.539592    4.064231    4.118807
C        8.997280    4.731454    2.970686
H        8.799942    5.793274    2.920060
C        9.795530    4.192649    1.950598
C        7.878080    4.892946    5.189159
H        6.818217    4.630751    5.259473
H        7.965471    5.955353    4.965860
H        8.324185    4.687306    6.165619
C       10.377520    5.132061    0.928585
H       10.085863    4.815161   -0.077348
H       11.470098    5.100517    0.965157
H       10.041352    6.153780    1.098873
C        8.287521    2.167818    5.571336
C        6.937780    1.854544    5.803229
C        6.600038    1.294060    7.038304
H        5.563677    1.038996    7.239363
C        7.566591    1.049971    8.001778
H        7.285464    0.617569    8.956675
C        8.901738    1.335824    7.736853
H        9.649377    1.109321    8.488350
C        9.295656    1.886631    6.516819
C        5.857505    2.049684    4.750582
H        6.272870    2.645988    3.931448
C        5.440890    0.693899    4.162729
H        6.285058    0.198437    3.678812
H        4.657810    0.833868    3.411358
H        5.046383    0.043388    4.950680
C        4.631029    2.784614    5.306176
H        4.897838    3.720198    5.807132
H        4.093897    2.165043    6.030906
H        3.934254    3.015454    4.495645
C       10.765121    2.159174    6.213181
H       10.943065    1.855800    5.175672
C       11.122470    3.646562    6.340682
H       10.591212    4.266366    5.613519
H       12.195359    3.787419    6.168609
H       10.890619    4.014492    7.346362
C       11.710368    1.325440    7.080440
H       11.452928    0.263853    7.044009
H       11.696535    1.652999    8.125544
H       12.735783    1.438199    6.719546
C       11.102943    2.441607    0.951424
C       12.429354    2.388517    1.417450
C       13.409105    1.909617    0.546916
H       14.440573    1.858711    0.884699
C       13.083756    1.485953   -0.735928
H       13.858784    1.111215   -1.396745
C       11.764875    1.532854   -1.168263
H       11.514325    1.187632   -2.167301
C       10.748398    2.009891   -0.337121
C       12.816055    2.818293    2.824575
H       11.914404    3.170618    3.339106
C       13.371592    1.635027    3.626588
H       12.635786    0.828954    3.690497
H       13.629632    1.961964    4.639970
H       14.283388    1.243932    3.162835
C       13.821000    3.976588    2.801118
H       13.437378    4.837590    2.245776
H       14.762247    3.670245    2.333506
H       14.046381    4.302871    3.821001
C        9.309673    2.018884   -0.826567
H        8.697808    2.539685   -0.082575
C        9.165989    2.757014   -2.162856
H        9.576382    3.770441   -2.117249
H        8.110949    2.826612   -2.442195
H        9.684554    2.225415   -2.966856
C        8.773309    0.586033   -0.942816
H        8.802760    0.074834    0.021940
H        9.364005    0.013569   -1.666048
H        7.733562    0.597970   -1.282662
F       10.370549    0.445462    3.467000
F        7.924681    0.884152    2.152092
148
3.log
Al        6.706209    2.674320   -0.043361
S        6.215253    4.316613    1.450237
N        8.554122    2.723199   -0.669015
N        6.818829    0.815713    0.515150
C        9.278225    3.962053   -0.829567
C        9.437833    4.509132   -2.115704
C        9.919883    4.516008    0.294588
C        9.236031    1.626361   -1.006281
C        7.683895   -0.050231   -0.018613
C        8.761111    0.323264   -0.823066
H        9.384419   -0.475157   -1.199165
C        7.558107   -1.524015    0.284342
H        7.561402   -1.710932    1.360444
H        8.372665   -2.078913   -0.178812
H        6.608734   -1.900955   -0.100804
C        6.524135    0.333687    2.885619
C        5.998860    0.290196    1.578471
C        9.757114    3.919446    1.684731
H        8.775793    3.441014    1.729761
C       10.278365    5.615853   -2.259672
H       10.413840    6.053858   -3.244222
C        4.775174   -0.341401    1.297685
C       10.769447    5.605567    0.093532
H       11.289660    6.039452    0.941162
C        2.958252    0.318562   -0.296880
H        2.160508   -0.079318    0.337366
H        2.620783    0.276816   -1.337973
H        3.119672    1.365344   -0.035146
C        8.744872    3.932788   -3.340853
H        8.358541    2.940091   -3.087511
C       10.626435    1.738946   -1.589928
H       10.584563    2.145287   -2.602705
H       11.097078    0.757432   -1.626617
H       11.248647    2.414862   -0.998832
C       10.959365    6.145831   -1.172754
H       11.625978    6.992173   -1.307454
C        4.058040   -0.886188    2.367704
H        3.099731   -1.360040    2.172960
C        7.554097    4.812843   -3.723119
H        6.838814    4.894685   -2.901329
H        7.028262    4.395807   -4.589057
H        7.899912    5.817264   -3.983449
C        5.791044   -0.261581    3.912088
H        6.185735   -0.248114    4.924698
C        7.879851    0.951781    3.197768
H        8.293262    1.361240    2.270272
C        4.236663   -0.497581   -0.115188
H        4.986856   -0.109137   -0.812463
C        4.562855   -0.862099    3.660329
H        3.999846   -1.310444    4.473350
C        9.682956    3.794822   -4.548365
H        9.939379    4.775837   -4.960294
H        9.183158    3.232313   -5.341877
H       10.620628    3.285766   -4.306743
C        3.940542   -1.965038   -0.462785
H        4.783896   -2.634377   -0.274294
H        3.668570   -2.047986   -1.519022
H        3.094128   -2.337117    0.123347
C        7.756708    2.104672    4.199626
H        7.151969    2.918891    3.787810
H        8.750622    2.496593    4.441311
H        7.297550    1.767785    5.135465
C        9.766387    4.987181    2.780561
H       10.755421    5.439585    2.907323
H        9.489102    4.537117    3.737473
H        9.040854    5.773657    2.555338
C       10.814059    2.841038    1.956329
H       10.699372    1.982105    1.286049
H       10.723262    2.473825    2.984575
H       11.824232    3.245988    1.828965
C        8.863011   -0.109692    3.708983
H        8.509761   -0.554936    4.644852
H        9.842048    0.340064    3.900468
H        8.999127   -0.916485    2.982649
Al        4.502052    4.731142    0.013406
S        4.998871    3.095812   -1.485085
N        2.758383    4.797560    0.870151
N        4.306936    6.496782   -0.794219
C        2.008680    3.600970    1.161768
C        2.096243    2.985881    2.422193
C        1.107341    3.144794    0.179018
C        2.149738    5.943549    1.184994
C        3.471013    7.422863   -0.319316
C        2.550919    7.192473    0.709066
H        1.978316    8.045183    1.044419
C        3.446860    8.810932   -0.918456
H        3.398916    8.768626   -2.009008
H        2.588212    9.365581   -0.542565
H        4.356860    9.355779   -0.658553
C        4.633800    6.562210   -3.222893
C        5.087737    6.910497   -1.936399
C        0.948453    3.840878   -1.165343
H        1.669125    4.663717   -1.214375
C        1.295166    1.864640    2.661574
H        1.364347    1.363198    3.623119
C        6.197077    7.754762   -1.747857
C        0.298749    2.049386    0.481845
H       -0.411201    1.691179   -0.259065
C        7.977420    7.333538   -0.052621
H        8.763139    7.579570   -0.772578
H        8.345224    7.572281    0.951342
H        7.791251    6.257839   -0.096876
C        2.979273    3.521156    3.537479
H        3.433552    4.457276    3.194985
C        0.921344    5.928096    2.062823
H        1.183303    5.557413    3.055893
H        0.508988    6.931470    2.158599
H        0.154495    5.259868    1.665234
C        0.394103    1.406395    1.710654
H       -0.234616    0.547522    1.925318
C        6.833040    8.267686   -2.881293
H        7.692409    8.920049   -2.756844
C        4.105783    2.538234    3.850317
H        4.682730    2.303830    2.954476
H        4.789693    2.961237    4.593830
H        3.695778    1.607301    4.252980
C        5.287958    7.121108   -4.322342
H        4.946448    6.881893   -5.324050
C        3.428091    5.657364   -3.428409
H        3.370704    4.979347   -2.573307
C        6.712070    8.132379   -0.367450
H        5.953022    7.861324    0.373618
C        6.370458    7.976898   -4.156982
H        6.863664    8.402385   -5.025615
C        2.184153    3.789970    4.824973
H        1.843422    2.850091    5.271031
H        2.824271    4.287287    5.559396
H        1.299459    4.411965    4.665997
C        7.011388    9.631960   -0.230397
H        6.185733   10.266673   -0.565260
H        7.224618    9.871862    0.815010
H        7.895477    9.910257   -0.812450
C        3.567535    4.773835   -4.669753
H        4.520980    4.238666   -4.654995
H        2.764845    4.031886   -4.687046
H        3.497487    5.351914   -5.597070
C        1.247600    2.892465   -2.330998
H        0.589973    2.016636   -2.307800
H        1.079122    3.406866   -3.283275
H        2.286597    2.549349   -2.299586
C       -0.453170    4.449792   -1.304552
H       -0.661317    5.168329   -0.506123
H       -0.547650    4.972351   -2.261349
H       -1.224432    3.673387   -1.268545
C        2.124890    6.465923   -3.472332
H        2.169269    7.231525   -4.255023
H        1.278295    5.805946   -3.691558
H        1.920899    6.960522   -2.516357
76
int3.log
Al        9.080853    1.644828    2.791200
N        8.701512    2.735363    4.282891
N       10.057394    2.912819    1.815491
C        8.616925    4.057299    4.131701
C        9.048524    4.745235    2.979557
H        8.866322    5.811034    2.960575
C        9.798422    4.216163    1.921615
C        8.033328    4.881136    5.250251
H        6.960048    4.683700    5.330290
H        8.185050    5.944234    5.068454
H        8.481336    4.605595    6.207981
C       10.314535    5.146938    0.856183
H        9.752029    4.963683   -0.066648
H       11.365029    4.952549    0.632205
H       10.189197    6.189818    1.145622
C        8.305266    2.128927    5.532363
C        6.946518    1.874883    5.781652
C        6.606040    1.296504    7.007804
H        5.562415    1.085787    7.222357
C        7.577449    0.976012    7.943742
H        7.293140    0.529399    8.891104
C        8.919884    1.200184    7.657924
H        9.672381    0.910754    8.382847
C        9.314009    1.766419    6.446169
C        5.857329    2.140496    4.754188
H        6.285899    2.717270    3.927988
C        5.355592    0.812559    4.169663
H        6.169548    0.256450    3.700545
H        4.594529    0.999132    3.406347
H        4.910904    0.194566    4.956982
C        4.683530    2.935626    5.339777
H        5.008040    3.858831    5.829442
H        4.137186    2.345054    6.081657
H        3.977175    3.198131    4.547338
C       10.785955    1.969075    6.115031
H       10.911656    1.751035    5.049103
C       11.233905    3.418382    6.347894
H       10.722257    4.119863    5.681791
H       12.309415    3.515528    6.163023
H       11.040666    3.720068    7.383240
C       11.701446    0.999673    6.864180
H       11.357695   -0.031402    6.747218
H       11.757061    1.234376    7.932531
H       12.716041    1.069873    6.462650
C       11.105072    2.427113    0.961405
C       12.413407    2.384503    1.488511
C       13.426530    1.883199    0.670441
H       14.445298    1.848252    1.044032
C       13.149803    1.416043   -0.610312
H       13.951517    1.023998   -1.227818
C       11.848336    1.436635   -1.093779
H       11.637404    1.050595   -2.086932
C       10.799822    1.941802   -0.320448
C       12.727562    2.882285    2.893165
H       11.783879    2.932721    3.447509
C       13.656647    1.933009    3.655175
H       13.247414    0.919496    3.682569
H       13.776922    2.286012    4.684642
H       14.655463    1.897589    3.208756
C       13.324230    4.296230    2.864277
H       12.630487    5.024887    2.436285
H       14.244453    4.313749    2.270569
H       13.567841    4.624012    3.879725
C        9.377484    1.921383   -0.853315
H        8.739581    2.468758   -0.151453
C        9.271841    2.605784   -2.220866
H        9.672746    3.623642   -2.195371
H        8.226212    2.654702   -2.537164
H        9.822090    2.050478   -2.986955
C        8.852851    0.481015   -0.924183
H        8.884210   -0.005093    0.054939
H        9.452228   -0.111816   -1.623522
H        7.814196    0.472392   -1.266061
F        7.615573    1.216317    2.034082
S       10.495800   -0.112491    3.089844
F        9.739499   -0.649160    4.498979
149
int4.log
Al        6.749357    2.040821   -0.894619
N        8.580337    2.514136   -0.733403
N        6.855446    0.476789    0.222567
C        9.140762    3.836951   -0.788611
C        9.426324    4.412200   -2.039293
C        9.492060    4.463440    0.417527
C        9.444059    1.493898   -0.834597
C        7.911791   -0.302725   -0.003441
C        9.085747    0.157471   -0.623240
H        9.851118   -0.585383   -0.806085
C        7.929478   -1.747198    0.436451
H        8.663395   -1.886298    1.234675
H        8.248058   -2.359709   -0.411421
H        6.956123   -2.093316    0.782496
C        6.161252   -0.028155    2.526001
C        5.848553    0.058351    1.155871
C        9.118789    3.851889    1.757759
H        8.255839    3.195102    1.587790
C       10.166336    5.595382   -2.058540
H       10.414662    6.054712   -3.010275
C        4.557492   -0.252218    0.674564
C       10.252532    5.633110    0.348702
H       10.565101    6.123042    1.265601
C        2.759491   -0.278928   -1.123624
H        2.289445   -1.232690   -0.857772
H        2.605793   -0.122584   -2.195022
H        2.252087    0.524234   -0.581912
C        8.922235    3.775760   -3.322857
H        8.754081    2.708698   -3.143689
C       10.886002    1.771203   -1.186985
H       10.948770    2.182415   -2.199644
H       11.472751    0.854814   -1.138599
H       11.320602    2.515013   -0.514486
C       10.609766    6.179755   -0.877413
H       11.208243    7.085210   -0.912139
C        3.579338   -0.602245    1.603693
H        2.575497   -0.826867    1.262946
C        7.568560    4.397621   -3.690144
H        6.831276    4.280730   -2.887557
H        7.159735    3.928546   -4.590850
H        7.687078    5.470142   -3.873034
C        5.142417   -0.392444    3.413421
H        5.365636   -0.459286    4.475082
C        7.552008    0.213308    3.101745
H        8.250222    0.425126    2.284877
C        4.256632   -0.288523   -0.817727
H        4.671279    0.607365   -1.288190
C        3.861627   -0.665489    2.964113
H        3.081035   -0.938241    3.668225
C        9.903032    3.909923   -4.490813
H        9.984695    4.947021   -4.831633
H        9.550289    3.316738   -5.338654
H       10.906941    3.563766   -4.224323
C        4.922001   -1.497797   -1.489250
H        6.011052   -1.441065   -1.438667
H        4.647745   -1.532239   -2.547297
H        4.592028   -2.428719   -1.014462
C        7.574493    1.422756    4.042206
H        7.349361    2.347416    3.506419
H        8.558854    1.520630    4.510684
H        6.836814    1.309183    4.843329
C        8.698206    4.907025    2.784520
H        9.532229    5.562564    3.056123
H        8.370126    4.412077    3.704698
H        7.868469    5.511903    2.407109
C       10.271465    2.987942    2.288015
H       10.462471    2.126042    1.640012
H       10.043025    2.612071    3.289100
H       11.191824    3.579397    2.350666
C        8.053427   -1.025475    3.861725
H        7.503455   -1.150851    4.799924
H        9.112158   -0.913414    4.114478
H        7.927508   -1.944374    3.284351
Al        4.603046    5.260853    0.325463
S        4.939536    3.300544   -0.640300
N        2.879830    5.201440    1.132140
N        4.197670    6.739716   -0.820840
C        2.283051    3.960349    1.545623
C        2.586279    3.422515    2.804407
C        1.391586    3.329024    0.660611
C        2.182818    6.321263    1.336661
C        3.309203    7.661187   -0.444922
C        2.448753    7.513394    0.656602
H        1.831194    8.365338    0.905178
C        3.186940    8.945520   -1.228960
H        3.134492    8.745752   -2.301669
H        2.300226    9.497025   -0.919214
H        4.067977    9.572349   -1.063304
C        4.575558    6.409784   -3.222280
C        4.966067    7.008692   -2.011229
C        1.055991    3.913976   -0.703955
H        1.721618    4.765895   -0.879999
C        1.971748    2.225162    3.173572
H        2.205522    1.780607    4.136691
C        6.048242    7.903064   -1.937603
C        0.783856    2.144129    1.081610
H        0.078278    1.644531    0.422430
C        7.765993    7.679655   -0.159882
H        8.588767    7.848347   -0.860299
H        8.088052    7.993016    0.838738
H        7.567186    6.604041   -0.124551
C        3.584693    4.099507    3.724278
H        3.742400    5.122599    3.366980
C        1.035615    6.304469    2.315443
H        1.404308    6.007894    3.303088
H        0.570425    7.287045    2.385306
H        0.282623    5.567601    2.026907
C        1.070073    1.594024    2.325559
H        0.592963    0.667840    2.632707
C        6.706566    8.234260   -3.124027
H        7.545459    8.923120   -3.092466
C        4.927637    3.368254    3.647190
H        5.307995    3.333711    2.619622
H        5.675658    3.866142    4.273100
H        4.811064    2.333661    3.988726
C        5.251259    6.789553   -4.383890
H        4.961517    6.355756   -5.335227
C        3.419614    5.423466   -3.281992
H        3.362468    4.922865   -2.311329
C        6.531976    8.464934   -0.610920
H        5.751969    8.312733    0.141163
C        6.296971    7.704261   -4.340714
H        6.808470    7.985637   -5.256065
C        3.094397    4.176160    5.173541
H        3.029241    3.182223    5.627225
H        3.793335    4.764422    5.774712
H        2.105709    4.640437    5.243128
C        6.852208    9.962693   -0.672528
H        6.023267   10.551301   -1.077741
H        7.077807   10.335538    0.330423
H        7.730817   10.156536   -1.295604
C        3.640026    4.323895   -4.322292
H        4.595841    3.818791   -4.154847
H        2.847225    3.575503   -4.241636
H        3.617092    4.712647   -5.345615
C        1.295050    2.903042   -1.829174
H        0.665874    2.014458   -1.710356
H        1.043285    3.352820   -2.795041
H        2.342909    2.587497   -1.852510
C       -0.386730    4.434559   -0.747387
H       -0.560046    5.214589   -0.000394
H       -0.607457    4.858159   -1.732233
H       -1.099036    3.623848   -0.560609
C        2.092444    6.157897   -3.513566
H        2.136844    6.757846   -4.429335
H        1.269805    5.442728   -3.617265
H        1.850127    6.823823   -2.678120
F        5.789460    5.768515    1.453104
F        6.641199    1.414392   -2.496878
3
SF2.log
S       -1.740008    0.902842   -0.373533
F       -1.845601    0.902842   -1.984223
F       -0.129318    0.902842   -0.267940
5
SF4.log
S       -1.770059    0.902842   -0.343661
F       -1.677515   -0.763805   -0.436152
F       -1.677515    2.569489   -0.436152
F       -1.925991    0.902842   -1.907505
F       -0.206304    0.902842   -0.186851
7
SF6.log
S       -1.771229    0.902842   -0.342312
F       -1.771229   -0.679290   -0.342312
F       -1.771229    0.902842    1.239820
F       -3.353361    0.902842   -0.342312
F       -1.771229    2.484974   -0.342312
F       -1.771229    0.902842   -1.924444
F       -0.189097    0.902842   -0.342312
80
TS1.log
Al        0.905325    0.412608   -0.087925
N       -0.394989    1.529514    0.890027
N        1.029408    1.770242   -1.519136
C       -0.603840    2.835261    0.711616
C       -0.120230    3.551398   -0.390840
H       -0.375283    4.601488   -0.437688
C        0.578520    3.022816   -1.483280
C       -1.436507    3.595619    1.716453
H       -2.489143    3.304534    1.644521
H       -1.357657    4.669159    1.547127
H       -1.112060    3.361018    2.733576
C        0.824331    3.928822   -2.664291
H        0.430560    3.471392   -3.576605
H        1.897885    4.070732   -2.821002
H        0.353968    4.900138   -2.515901
C       -1.139681    0.862315    1.927354
C       -2.495310    0.553928    1.683243
C       -3.215188   -0.092552    2.685134
H       -4.260214   -0.335008    2.523690
C       -2.608439   -0.457599    3.883361
H       -3.181510   -0.974208    4.646337
C       -1.269768   -0.169257    4.094480
H       -0.798181   -0.461561    5.028537
C       -0.511701    0.505729    3.130773
C       -3.136391    0.852562    0.335122
H       -2.669714    1.750427   -0.084296
C       -2.856780   -0.301491   -0.636787
H       -1.783337   -0.503025   -0.724627
H       -3.244248   -0.069730   -1.635368
H       -3.328289   -1.223872   -0.283346
C       -4.640028    1.123768    0.421130
H       -4.870756    1.887396    1.170234
H       -5.198976    0.218490    0.676189
H       -5.010824    1.469833   -0.547556
C        0.936498    0.849515    3.439233
H        1.337812    1.426382    2.598583
C        1.045137    1.731547    4.689673
H        0.447145    2.642496    4.592333
H        2.086080    2.021369    4.860111
H        0.698406    1.197672    5.579865
C        1.785797   -0.417918    3.592780
H        1.745223   -1.031577    2.689081
H        1.425783   -1.028473    4.427546
H        2.829844   -0.155567    3.790447
C        1.715417    1.307634   -2.696772
C        3.093052    1.559868   -2.843531
C        3.741577    1.047642   -3.967606
H        4.805488    1.225160   -4.094540
C        3.053108    0.306061   -4.920182
H        3.575818   -0.085451   -5.786796
C        1.697785    0.059547   -4.753914
H        1.164559   -0.531214   -5.493575
C        1.004846    0.548321   -3.643514
C        3.889894    2.320874   -1.795529
H        3.184671    2.824396   -1.126030
C        4.716419    1.342401   -0.949802
H        4.076532    0.594461   -0.470830
H        5.270565    1.876541   -0.171779
H        5.437192    0.810826   -1.579898
C        4.795482    3.393965   -2.410248
H        4.239064    4.068940   -3.067545
H        5.602369    2.947060   -2.998768
H        5.260369    3.990318   -1.620171
C       -0.472346    0.223075   -3.485439
H       -0.847819    0.753445   -2.602868
C       -1.293104    0.701049   -4.688687
H       -1.159206    1.772262   -4.865608
H       -2.357273    0.511735   -4.518625
H       -1.004486    0.171659   -5.602108
C       -0.668363   -1.281517   -3.255716
H       -0.123063   -1.624447   -2.370382
H       -0.302967   -1.853566   -4.114896
H       -1.727308   -1.519321   -3.114800
S       -0.629385   -3.249422    0.960188
F       -1.889209   -2.441789    1.585193
F        0.122836   -3.194347    2.397000
F        0.125590   -1.745989    0.489246
F        0.617079   -4.077873    0.335021
F       -1.396675   -3.324616   -0.475544
F       -1.313412   -4.621305    1.381263
78
TS2.log
Al       10.303808    1.503627    3.623757
N        9.102787    2.768459    4.580233
N       10.611060    2.863895    2.207040
C        9.007155    4.083920    4.377466
C        9.574999    4.744419    3.282268
H        9.407730    5.810990    3.217870
C       10.270460    4.149612    2.220924
C        8.222682    4.919213    5.360859
H        7.165866    4.634936    5.353142
H        8.305886    5.979633    5.125296
H        8.590013    4.744017    6.376362
C       10.645389    5.025512    1.050793
H       10.254797    4.599899    0.121936
H       11.733295    5.072079    0.942713
H       10.255953    6.035068    1.176967
C        8.307072    2.180032    5.622364
C        6.969374    1.839653    5.328439
C        6.237566    1.153938    6.298476
H        5.208738    0.875299    6.095407
C        6.807962    0.817299    7.524733
H        6.226151    0.274640    8.262980
C        8.118458    1.181723    7.801514
H        8.559442    0.916643    8.758099
C        8.889565    1.876446    6.863181
C        6.347322    2.203048    3.986647
H        6.841185    3.110976    3.623519
C        6.593441    1.105052    2.945434
H        7.656095    0.849668    2.868973
H        6.245430    1.431098    1.958724
H        6.073155    0.183908    3.220665
C        4.851570    2.513519    4.086675
H        4.642811    3.249694    4.868883
H        4.267010    1.613865    4.301038
H        4.491524    2.912174    3.134237
C       10.310636    2.285879    7.213867
H       10.691426    2.910128    6.397714
C       10.345865    3.129331    8.494831
H        9.682825    3.997217    8.428322
H       11.362191    3.487291    8.682670
H       10.037680    2.539984    9.363885
C       11.229650    1.065446    7.347986
H       11.240093    0.468612    6.431864
H       10.887110    0.408976    8.154021
H       12.251432    1.386228    7.574325
C       11.309702    2.339288    1.063538
C       12.710901    2.459304    0.990794
C       13.367137    1.884283   -0.097954
H       14.448378    1.959619   -0.167284
C       12.663393    1.208529   -1.087598
H       13.192184    0.766245   -1.925650
C       11.283637    1.093714   -0.995238
H       10.736682    0.555556   -1.764518
C       10.581976    1.649379    0.077523
C       13.518963    3.146882    2.080180
H       12.828882    3.714969    2.712789
C       14.208531    2.100214    2.965937
H       13.480031    1.414269    3.409977
H       14.767685    2.584485    3.772441
H       14.909972    1.503729    2.373188
C       14.548831    4.131095    1.514231
H       14.089934    4.853476    0.832433
H       15.339058    3.610674    0.964738
H       15.027230    4.683308    2.328017
C        9.073131    1.474742    0.151018
H        8.705986    2.030123    1.021341
C        8.374254    2.049387   -1.086711
H        8.626510    3.103136   -1.237375
H        7.288418    1.968796   -0.978648
H        8.658940    1.504117   -1.992050
C        8.708298   -0.003211    0.342554
H        9.161526   -0.411009    1.252472
H        9.061496   -0.601115   -0.503946
H        7.623650   -0.127421    0.416440
S        8.371914   -1.494018    5.605723
F        9.323656   -0.333164    4.672294
F        9.050553   -2.792928    4.992904
F        9.636087   -1.478393    6.734032
F        7.309575   -1.542451    4.275413
76
TS3.log
Al       10.833324    1.681103    3.954227
N        9.315513    2.740453    4.736406
N       10.693327    2.800812    2.291024
C        9.156144    4.043735    4.511106
C        9.706696    4.696398    3.402168
H        9.526459    5.759885    3.322154
C       10.328369    4.077123    2.300663
C        8.359163    4.872489    5.491737
H        8.178372    5.875241    5.104850
H        8.926074    4.953670    6.426060
H        7.405000    4.401870    5.736973
C       10.581660    4.936999    1.084929
H       10.254058    4.427381    0.175452
H       11.654147    5.124923    0.977870
H       10.065924    5.892893    1.171272
C        8.430905    2.074123    5.635772
C        7.250275    1.516749    5.088262
C        6.404613    0.796862    5.936844
H        5.491879    0.363565    5.539898
C        6.724459    0.609850    7.278444
H        6.061144    0.038821    7.919981
C        7.892124    1.158563    7.794106
H        8.139093    1.002971    8.840582
C        8.763762    1.896944    6.990051
C        6.885205    1.736623    3.625972
H        7.815506    1.948451    3.089360
C        6.234821    0.514415    2.973636
H        6.869737   -0.372201    3.056316
H        6.061563    0.714803    1.911992
H        5.260295    0.284498    3.416265
C        5.973477    2.962108    3.467924
H        6.466914    3.881245    3.793581
H        5.056487    2.838000    4.054200
H        5.692999    3.089810    2.417628
C       10.048570    2.445777    7.584545
H       10.534380    3.065033    6.822260
C        9.777481    3.323683    8.812287
H        9.063198    4.122304    8.591324
H       10.707369    3.779493    9.164024
H        9.368449    2.732271    9.637595
C       11.007262    1.302406    7.941604
H       11.229395    0.687206    7.064907
H       10.566528    0.656539    8.708718
H       11.948859    1.700481    8.331860
C       11.298242    2.248898    1.110982
C       12.660970    2.478617    0.844148
C       13.214499    1.905648   -0.303977
H       14.265671    2.068891   -0.523890
C       12.450129    1.125045   -1.157620
H       12.896993    0.690795   -2.046158
C       11.114359    0.879900   -0.860446
H       10.533661    0.244948   -1.520146
C       10.516909    1.420357    0.278737
C       13.560639    3.273306    1.778816
H       12.932411    3.779156    2.520033
C       14.501790    2.327419    2.537939
H       13.937259    1.586557    3.110670
H       15.134780    2.891530    3.230112
H       15.152835    1.794757    1.836566
C       14.376870    4.341348    1.039330
H       13.748818    4.987338    0.418853
H       15.125313    3.883822    0.385146
H       14.912109    4.969044    1.757408
C        9.059356    1.130452    0.612331
H        9.004716    0.957130    1.693739
C        8.155276    2.325326    0.275616
H        8.367666    3.194226    0.904865
H        7.102836    2.060446    0.423220
H        8.283618    2.615155   -0.773190
C        8.526905   -0.132444   -0.067121
H        9.185341   -0.988054    0.104952
H        8.413974    0.006650   -1.147641
H        7.539849   -0.376628    0.334503
S        8.781175   -1.105702    5.031449
F        9.599133   -0.010633    3.841028
F        9.828347   -2.312984    4.731657
149
TS4.log
Al        6.305703    3.098785   -0.686534
N        8.250944    3.035880   -0.968946
N        6.235684    1.320612    0.052499
C        9.016172    4.244177   -1.118296
C        9.180470    4.807180   -2.395813
C        9.608240    4.811018    0.026833
C        8.863714    1.891746   -1.249577
C        7.105888    0.379018   -0.330801
C        8.274709    0.634502   -1.050289
H        8.862926   -0.226424   -1.336877
C        6.905988   -1.058587    0.095084
H        7.410181   -1.720899   -0.609850
H        5.854472   -1.334103    0.167236
H        7.356500   -1.209160    1.081011
C        5.615277    0.720260    2.345831
C        5.241281    0.905635    1.002376
C        9.455317    4.163457    1.397484
H        8.502143    3.619913    1.411988
C        9.954348    5.966397   -2.504861
H       10.086836    6.424651   -3.480935
C        3.942850    0.618473    0.539957
C       10.382689    5.960672   -0.136053
H       10.851486    6.417096    0.729853
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H        8.709115    5.988391    2.327740
C       10.548931    3.115780    1.647453
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H       11.543001    3.567093    1.555898
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H        7.546015   -1.060697    3.196061
Al        3.510081    4.921963   -0.458280
S        6.357856    4.805074    0.860822
N        1.734735    5.237200    0.356986
N        3.437311    6.685243   -1.382453
C        1.029189    4.101921    0.886450
C        1.374026    3.586012    2.146371
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C        2.548693    7.650028   -1.153432
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H        3.474555    9.297471   -2.254676
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C        5.512889    7.715342   -2.175560
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H        7.763209    6.868206   -0.950855
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H       -0.911622    6.019595    0.966472
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H        3.408982    2.564896    3.871653
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C        5.517454    9.444245   -0.316355
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H        5.891239   10.193649   -1.023546
C        3.389515    4.253143   -4.351162
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H        3.991627    4.265033   -5.267255
C        0.328449    3.546013   -2.375528
H        0.047238    2.494653   -2.495735
H        0.101624    4.072908   -3.309167
H        1.412027    3.583063   -2.212938
C       -1.946485    4.087094   -1.449949
H       -2.515656    4.471834   -0.598333
H       -2.212249    4.672990   -2.334283
H       -2.269805    3.058111   -1.634922
C        1.963522    6.152430   -5.208120
H        2.494674    6.133625   -6.164780
H        1.091917    5.498452   -5.309604
H        1.607851    7.173599   -5.040587
F        4.601781    5.410755    1.062279
F        5.801067    3.044432   -2.333527
