142
Methyl Initiation Proton Transfer Start -4479.22481618 Ha
H -0.303340 5.058980 -3.735870
H -1.669940 3.062410 -3.274720
C 0.145050 4.072560 -3.813930
H -2.410120 1.084290 -1.659420
C -0.629110 2.942310 -3.553950
H -3.529950 -4.441090 -3.522380
O -2.500540 -2.635880 -2.491150
H 2.093490 4.822240 -4.345490
C 1.490190 3.939110 -4.159630
C -2.607730 0.614220 -2.625280
H -2.744310 -5.634370 -4.583630
C -2.709510 -5.154120 -3.597110
H -3.179950 1.284400 -3.270710
H -3.144790 -0.324220 -2.470990
C -0.058240 1.665600 -3.648230
H -0.573960 -0.930460 -1.361300
H -2.852410 -5.931970 -2.831240
C -1.400530 -3.158340 -2.923630
P -1.037680 0.169070 -3.389430
C 2.067290 2.669430 -4.244200
N -1.450410 -4.456140 -3.423460
C -0.129610 -1.079980 -2.349890
C 1.298370 1.535220 -3.992530
C -0.176230 -2.481050 -2.851760
H -0.489720 -5.089580 -5.927960
H 3.118220 2.563360 -4.497890
H 0.900110 -0.715180 -2.288020
C -0.241430 -5.204350 -3.736360
C 0.256130 -4.971540 -5.139970
C -1.360660 -0.535000 -5.019380
H 1.755490 0.551900 -4.066050
H -0.475290 -6.270410 -3.607060
H -1.845770 0.220090 -5.643310
H 0.659180 -2.805090 -3.458590
H -2.002960 -1.409950 -4.903030
H 0.541860 -4.957070 -3.010330
C 1.507910 -4.634310 -5.455170
H -0.411840 -0.838120 -5.469310
H 1.818370 -4.481610 -6.486470
H 2.267550 -4.499570 -4.685540
H -2.795980 -1.299360 6.030610
H -2.016190 -0.236910 8.105480
H -3.706090 -2.551350 6.868520
O -3.546477 -4.024306 -0.557312
H -1.736620 -2.114650 0.066030
S -3.393580 -3.283320 4.005040
C -2.710250 -2.292070 6.489990
N -2.115560 -1.132540 8.582770
H -3.101266 -3.470678 -1.296229
C -3.126360 -3.597500 0.739190
H -2.830429 -5.824453 0.125766
O -2.839380 -6.010966 1.083449
C -1.731650 -2.969790 0.741500
C -3.335980 -4.803170 1.685930
H -1.456150 -1.101820 9.358110
C -1.724890 -2.209690 7.656390
C -2.265480 -3.309650 5.442430
H -0.104930 -3.467980 -0.990750
H -1.526520 -2.583530 1.742820
C -2.673800 -4.666800 3.053530
S -0.309720 -4.025710 0.257790
H -0.704380 -2.082410 7.255870
H -1.252940 -3.083400 5.086970
H -1.729960 -3.156310 8.210680
H -2.259000 -4.321580 5.862370
H -1.597260 -4.502890 2.941570
H -2.824160 -5.593960 3.615890
H 1.893310 -1.673330 1.833280
C 1.106950 -1.063750 1.400210
H 1.125960 -0.901520 0.328040
C 0.144470 -0.534050 2.164740
H 0.152610 -0.713870 3.232540
O -0.880620 0.653441 0.376800
C -0.927560 0.309719 1.581250
H -0.189680 -0.316410 5.742540
C -0.379440 0.748170 5.616990
H 0.174520 1.424710 6.262570
N -1.953600 0.683740 2.385820
C -1.245320 1.200180 4.709410
H -1.791610 -0.738380 3.932250
C -2.055400 0.312800 3.806730
H -1.405160 2.271280 4.591020
H -2.857050 1.731480 0.820250
C -2.986570 1.587640 1.890270
H -3.117340 0.393580 4.064210
H -3.973170 1.156730 2.088130
H -2.915790 2.557490 2.396720
H -4.425040 -4.907560 1.828660
H -3.793780 -2.795770 1.103300
H 7.956960 5.376160 -0.412260
C 7.729530 5.797460 -1.406640
H 1.495000 1.690190 2.918250
S 1.254230 2.937600 2.475060
H 1.514060 1.551810 0.536130
H 2.806040 2.758870 0.598800
H 5.503770 5.099640 0.112490
C 6.372800 5.266610 -1.871150
C 1.731920 2.604210 0.727360
H 7.672760 6.886780 -1.286460
C 5.273010 5.561660 -0.854080
H 3.044330 4.987010 0.891500
S 3.675890 4.895700 -1.441770
H 5.164600 6.641690 -0.702240
C 0.976300 3.446370 -0.302640
H 1.360010 3.125610 -1.284080
C 2.633500 5.407770 -0.032120
H -0.621879 2.291413 -0.010943
O -0.436861 3.240898 -0.233202
C 1.185130 4.968960 -0.208050
H 2.662850 6.499430 0.043780
O 0.447388 5.507882 0.907982
H -0.333286 4.934392 1.009308
H 0.786660 5.402610 -1.138670
H 8.911820 4.496670 -2.452510
H 9.659510 5.886440 -2.084160
N 8.772190 5.505380 -2.407680
H 6.444130 4.181840 -2.030510
H 6.121070 5.718950 -2.838640
H -5.281143 -1.567772 -2.175059
C -5.776186 -1.602341 -1.194343
O -6.088427 -2.942476 -0.806080
H -5.231539 -3.425402 -0.746512
H -6.716013 -1.044353 -1.253786
H -5.122560 -1.105032 -0.460808
H -0.253958 -6.621945 3.800693
C 0.279506 -6.834530 2.861598
O -0.557490 -7.492594 1.908656
H -1.267800 -6.873014 1.641058
H 1.114474 -7.506296 3.084925
H 0.683630 -5.891194 2.467289
H -1.097968 7.215222 -1.661070
C -0.415104 8.014867 -1.340805
O -0.348331 8.118058 0.086116
H -0.091927 7.239430 0.433548
H -0.792005 8.968528 -1.722654
H 0.575822 7.832027 -1.783958
H -4.070608 5.761480 -0.573961
C -3.150947 5.268407 -0.244875
O -2.536855 4.685288 -1.397278
H -1.758774 4.177518 -1.088761
H -3.411416 4.510224 0.507404
H -2.505196 6.024297 0.225845

142
Methyl Initiation Proton Transfer Transition State -4479.2241182 Ha
H 2.068458 -1.895896 1.754180
C 1.293660 -1.250086 1.354177
H 1.296002 -1.055492 0.287319
C 0.361586 -0.711921 2.151055
H 0.377836 -0.921505 3.213180
O -0.663370 0.522817 0.396851
C -0.693512 0.172606 1.603969
H 0.039759 -0.574729 5.782045
C -0.055024 0.501929 5.648782
H 0.554026 1.132126 6.291588
N -1.686939 0.575912 2.428982
C -0.879387 1.022424 4.738980
H -1.573427 -0.868076 3.959016
C -1.769247 0.200188 3.850710
H -0.948454 2.102470 4.614122
H -2.620674 1.618444 0.876331
C -2.710294 1.502347 1.953697
H -2.815721 0.348208 4.138010
H -3.700290 1.107113 2.200291
H -2.589264 2.479350 2.435738
H 8.167452 5.358630 -0.536384
C 7.928524 5.707425 -1.555826
H 1.740508 1.533641 2.884479
S 1.565469 2.788096 2.431359
H 1.792835 1.359307 0.518155
H 3.072422 2.578445 0.521295
H 5.721060 5.005998 -0.000522
C 6.593261 5.099797 -1.987744
C 2.003714 2.417503 0.681437
H 7.832253 6.799395 -1.505428
C 5.482548 5.414673 -0.988810
H 3.272830 4.847163 0.782574
S 3.904629 4.680389 -1.547532
H 5.343128 6.497187 -0.890452
C 1.219436 3.228652 -0.350043
H 1.567512 2.882659 -1.334640
C 2.855254 5.223691 -0.156718
H -0.384869 2.089170 0.005567
O -0.193040 3.034850 -0.241416
C 1.416640 4.752829 -0.312032
H 2.861527 6.317845 -0.120927
O 0.681347 5.321129 0.792834
H -0.084387 4.732745 0.924112
H 1.002593 5.146094 -1.250964
H 9.160483 4.385986 -2.514587
H 9.855935 5.822959 -2.236175
N 8.984104 5.389706 -2.535189
H 6.704966 4.010952 -2.081543
H 6.326987 5.484486 -2.980259
H -0.807100 -2.339300 7.513000
H -1.641385 -1.217316 9.524546
H -2.091812 -3.231684 8.359084
C -1.885400 -2.307900 7.805700
N -2.211600 -1.162100 8.682200
H -1.302500 -3.258100 5.261600
H -1.921400 -0.288300 8.215300
H -2.518600 -4.351000 5.980500
C -2.365300 -3.349400 5.545000
C -2.755600 -2.254600 6.540100
H -1.587600 -4.482000 2.998600
H -2.872300 -5.531400 3.633400
S -0.338900 -4.051500 0.049200
C -2.672996 -4.607200 3.080501
H -2.637500 -1.259300 6.065200
H -3.824300 -2.352400 6.818900
H 2.102200 -4.688900 -4.797100
O -2.804683 -5.933615 1.068432
S -3.374900 -3.205100 4.022800
H -1.365000 -2.639900 1.704100
H -2.031541 -5.659000 0.527134
H 0.379800 -5.080200 -3.067400
H -0.190900 -3.353800 -1.304000
C -1.661701 -2.957501 0.701100
C 1.312500 -4.769700 -5.543300
C -3.303614 -4.731503 1.691697
C -0.422500 -5.272900 -3.785900
H -0.710100 -6.324800 -3.660200
H 0.626700 -3.026100 -3.254700
H 0.977200 -0.892000 -2.376000
H 1.597900 -4.620300 -6.583000
C -0.226500 -2.621700 -2.722200
C 0.053400 -5.045100 -5.196700
C -3.086992 -3.510097 0.777002
H -1.690100 -2.053500 0.089100
C -0.084500 -1.168200 -2.360000
H 3.280100 2.389000 -4.469500
H 1.886200 0.396200 -4.041100
H -0.453200 -0.907700 -1.358200
H -4.394497 -4.834800 1.808700
N -1.600900 -4.471400 -3.459900
C 2.221600 2.510100 -4.237800
C 1.434600 1.385400 -3.993100
C -1.512400 -3.186900 -2.966700
H -3.679101 -2.691700 1.227200
O -3.658344 -3.818820 -0.497175
H -3.015700 -5.884700 -2.763800
H -0.718800 -5.115400 -5.964600
C -2.884400 -5.144100 -3.570100
H -3.200759 -3.320776 -1.233371
C 1.651400 3.787500 -4.177800
C 0.067200 1.534200 -3.684099
O -2.586801 -2.582600 -2.626300
H 2.269300 4.663500 -4.354400
P -0.949600 0.059600 -3.433700
H -2.951800 -5.665300 -4.534500
H -0.334400 -0.933700 -5.529600
C 0.295373 3.938920 -3.872053
H -3.685412 -4.409256 -3.504470
C -0.500900 2.818100 -3.626802
C -1.284300 -0.632700 -5.070500
H -2.253368 1.056746 -1.703261
C -2.494959 0.544747 -2.637650
H -1.942700 -1.499200 -4.971900
H -3.017500 -0.391200 -2.418200
H -0.150300 4.931500 -3.816000
H -1.551400 2.951300 -3.377899
H -1.764400 0.141200 -5.676800
H -3.095500 1.198200 -3.276900
H -5.291912 -1.021965 -1.822288
C -5.589359 -1.080818 -0.765128
O -6.030173 -2.392346 -0.409881
H -5.246483 -2.985689 -0.486899
H -6.422200 -0.390430 -0.598281
H -4.738583 -0.752206 -0.148300
H -0.352905 -6.680319 3.730360
C -0.289966 -7.441816 2.938162
O -1.577367 -7.964040 2.597425
H -2.061376 -7.255542 2.120807
H 0.319108 -8.273636 3.305984
H 0.212338 -6.995042 2.067997
H -0.945293 6.902942 -1.791112
C -0.268984 7.726229 -1.521542
O -0.163221 7.883971 -0.101945
H 0.121303 7.023540 0.269460
H -0.674373 8.658262 -1.927034
H 0.712232 7.544547 -1.986411
H -3.853343 5.544205 -0.594559
C -2.944179 5.039624 -0.253856
O -2.327807 4.443467 -1.397731
H -1.544387 3.945264 -1.086582
H -3.224134 4.289121 0.499047
H -2.292496 5.787953 0.220485

142
Methyl Initiation Proton Transfer End / Propagation Start -4479.2592485 Ha
H -1.063294 5.034845 -2.556627
H -2.126287 2.826504 -2.337773
C -0.551456 4.155283 -2.935171
H -2.448964 0.535041 -1.198321
C -1.152570 2.902742 -2.808327
H -2.942492 -4.978545 -3.608668
O -2.207102 -2.785634 -3.009332
H 1.181157 5.247607 -3.601993
C 0.707760 4.273738 -3.521193
C -2.748213 0.226027 -2.203490
H -1.873699 -6.380266 -3.867764
C -2.058546 -5.501945 -3.245130
H -3.446413 0.944861 -2.638416
H -3.199382 -0.765790 -2.176953
C -0.490732 1.760429 -3.273871
H -0.325154 -1.236452 -1.502059
H -2.233749 -5.817118 -2.208692
C -1.071909 -3.287245 -3.153271
P -1.268121 0.128965 -3.217252
C 1.373419 3.135592 -3.985410
N -0.897893 -4.616639 -3.318341
C -0.048645 -1.045640 -2.543778
C 0.778026 1.883023 -3.866165
C 0.137392 -2.376824 -3.271405
H 0.495861 -5.606122 -5.495256
H 2.359828 3.223294 -4.430970
H 0.905150 -0.511664 -2.531141
C 0.424872 -5.259623 -3.318260
C 1.089815 -5.220068 -4.665867
C -1.712289 -0.268384 -4.921872
H 1.303588 1.005499 -4.233307
H 0.260154 -6.300002 -3.018399
H -2.375955 0.518330 -5.290320
H 0.349846 -2.226796 -4.337097
H -2.215999 -1.235465 -4.949266
H 1.057909 -4.810150 -2.547579
C 2.322261 -4.758040 -4.879446
H -0.808491 -0.293891 -5.535805
H 2.769952 -4.764696 -5.870317
H 2.925569 -4.357798 -4.065759
H -3.288763 -1.300668 5.873289
H -2.715895 -0.307945 8.059655
H -4.273212 -2.586035 6.564883
O -3.814011 -3.562650 -0.779310
H -2.078256 -1.715397 -0.130957
S -3.686844 -3.271581 3.753810
C -3.244164 -2.308239 6.306258
N -2.880314 -1.217879 8.489263
H -3.107932 -3.429760 -1.447727
C -3.278019 -3.337873 0.539778
H -1.655895 -5.168392 0.360218
O -2.478889 -5.662051 0.673685
C -1.946861 -2.588365 0.516964
C -3.259189 -4.657683 1.339919
H -2.316086 -1.223297 9.336968
C -2.394227 -2.268305 7.576940
C -2.678112 -3.283043 5.277206
H 1.024754 -2.847590 -2.849443
H -1.775057 -2.187444 1.522550
C -2.718695 -4.472177 2.766983
S -0.456860 -3.516903 -0.005161
H -1.334940 -2.136903 7.297396
H -1.652285 -3.005133 5.006411
H -2.465916 -3.231624 8.096738
H -2.656163 -4.302861 5.677952
H -1.680472 -4.128034 2.715874
H -2.742346 -5.439167 3.279524
H 1.629801 -1.870474 1.817473
C 0.936550 -1.153470 1.393119
H 1.081615 -0.864015 0.359665
C -0.025355 -0.585048 2.146148
H -0.135774 -0.884865 3.180230
O -0.805530 0.830880 0.403359
C -0.956233 0.403255 1.577290
H -0.516283 -0.573766 5.714385
C -0.537820 0.511207 5.630296
H 0.086097 1.069777 6.323268
N -1.984694 0.843533 2.354150
C -1.292024 1.124241 4.717746
H -2.086104 -0.673308 3.815947
C -2.189915 0.411988 3.745148
H -1.282773 2.211409 4.641530
H -2.750968 2.010443 0.796035
C -2.897512 1.871025 1.864920
H -3.236291 0.634598 3.981656
H -3.929400 1.558573 2.053980
H -2.717604 2.823997 2.377385
H -4.291550 -5.029701 1.393016
H -3.994184 -2.676977 1.054805
H 8.227706 5.031629 -1.421528
C 7.795620 5.461702 -2.341503
H 1.323847 1.375729 2.949485
S 1.783700 2.627513 2.762618
H 1.682389 1.484973 0.666004
H 3.074324 2.567699 0.706838
H 5.935756 4.816396 -0.360668
C 6.352715 4.976497 -2.486170
C 2.009320 2.489518 0.939039
H 7.802522 6.552083 -2.218013
C 5.519952 5.304401 -1.249324
H 3.661655 4.708952 0.945405
S 3.800624 4.725163 -1.472427
H 5.499661 6.385562 -1.070582
C 1.224310 3.500142 0.093844
H 1.425165 3.224254 -0.954339
C 3.129069 5.237012 0.147462
H -0.456457 2.487279 0.334208
O -0.175532 3.441253 0.357555
C 1.631417 4.973692 0.247727
H 3.304748 6.310727 0.268747
O 1.202462 5.500980 1.520297
H 0.430016 4.975804 1.791352
H 1.117542 5.524730 -0.556112
H 8.670643 4.124787 -3.618635
H 9.524360 5.490268 -3.438449
N 8.575621 5.137347 -3.550265
H 6.351378 3.890593 -2.652511
H 5.904957 5.439967 -3.374369
H -4.539246 -0.314002 0.135743
C -5.568101 -0.634025 -0.082536
O -5.630108 -1.489205 -1.224749
H -5.011756 -2.241080 -1.075916
H -6.164338 0.257802 -0.300024
H -5.977970 -1.117909 0.816996
H -0.287782 -6.362444 3.626106
C 0.001109 -6.909533 2.715184
O -1.108783 -7.601324 2.135694
H -1.662469 -6.928494 1.676580
H 0.757431 -7.654290 2.984477
H 0.443349 -6.191346 2.010103
H -0.466344 7.664335 -0.642741
C 0.381454 8.308398 -0.368630
O 0.664378 8.249165 1.033325
H 0.822738 7.310924 1.264873
H 0.122416 9.343966 -0.609129
H 1.253908 8.020143 -0.974746
H -3.382867 6.489361 0.954462
C -2.485529 5.871493 1.057709
O -2.261506 5.222657 -0.196030
H -1.507156 4.607429 -0.082138
H -2.652637 5.148044 1.868806
H -1.647147 6.525126 1.338543

142
Methyl Propagation Transition State -4479.24714965 Ha
H -0.506672 5.292972 -2.711438
H -1.669957 3.140883 -2.491411
C -0.014810 4.387043 -3.050149
H -2.283254 0.860310 -1.385523
C -0.674942 3.164061 -2.920301
H -2.440916 -4.640353 -3.832016
O -1.815686 -2.521447 -2.918818
H 1.786989 5.389090 -3.673873
C 1.271221 4.437293 -3.585720
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C -1.588658 -5.213960 -3.469571
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C 0.876527 -4.941342 -3.218707
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S 1.983538 1.897186 2.654143
H 1.689417 0.882269 0.511210
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H 6.188944 3.625823 -0.032929
C 6.841589 3.850724 -2.092825
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H 8.508421 5.113284 -1.559017
C 5.954008 4.236308 -0.912010
H 3.883014 3.917762 1.062023
S 4.194968 3.978363 -1.336413
H 6.094527 5.290537 -0.647662
C 1.396360 2.954316 0.048767
H 1.533529 2.710764 -1.016771
C 3.458206 4.510939 0.245840
H -0.389575 2.103349 0.399702
O 0.008215 3.033883 0.355258
C 1.941233 4.381118 0.237927
H 3.718037 5.560805 0.415880
O 1.477058 4.948182 1.482415
H 0.675394 4.444167 1.712440
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H 10.135814 3.840053 -2.706140
N 9.156739 3.675918 -2.933287
H 6.668838 2.797468 -2.353137
H 6.576471 4.449011 -2.973632
H 1.129100 -2.290500 2.096300
C 0.482100 -1.614200 1.525400
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S -0.547500 -3.282000 0.288600
C -0.442100 -0.851200 2.266700
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H -1.952896 -5.261472 0.447265
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O -2.824596 -5.664162 0.659845
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H -3.477700 -5.180600 3.109300
H -3.817800 -2.360500 7.627400
H -3.877000 -3.835300 5.383200
C -3.373500 -4.258500 2.526200
C -3.712700 -1.486100 6.972800
C -3.776600 -2.872500 4.862000
C -1.162900 0.240800 1.687300
H -0.978500 2.301800 4.543000
C -2.182000 -2.494700 0.343500
H -3.810700 -0.171200 8.541600
H -2.348500 -0.440300 4.044100
C -3.658400 -4.556100 1.060400
H -2.236100 -1.962300 1.309400
O -0.969900 0.637200 0.483900
C -2.272500 0.640000 3.873900
N -4.298800 -0.321400 7.660100
C -4.435600 -1.746300 5.651300
N -2.102800 0.906900 2.445900
C -3.433900 -3.343900 0.135700
H -2.227300 -1.701000 -0.412700
S -4.527300 -3.014500 3.200400
H -4.116890 0.514452 7.105483
O -3.558022 -3.808451 -1.223210
H -2.910821 -3.331734 -1.795713
H -4.716500 -4.848700 0.949300
H -4.424901 -0.828293 5.050748
H -3.237622 1.073949 4.163305
H -5.488700 -1.984500 5.843500
C -2.801600 2.071400 1.923600
H -4.282500 -2.661000 0.316900
H -2.359000 3.010800 2.292600
H -2.751300 2.069100 0.832900
H -3.852000 2.034500 2.241700
H -5.052884 -1.512960 -3.307182
C -5.760014 -1.595745 -2.467656
O -6.018925 -2.957341 -2.122943
H -5.159066 -3.341789 -1.829435
H -6.708099 -1.139217 -2.769243
H -5.357872 -1.026313 -1.615447
H -1.142721 -5.982658 4.002274
C -0.704121 -6.638760 3.235063
O -1.700584 -7.428753 2.577390
H -2.189011 -6.833887 1.969399
H -0.005824 -7.325298 3.724145
H -0.147192 -6.012256 2.523940
H 0.159669 7.318142 -0.825707
C 1.078103 7.826371 -0.499033
O 1.280638 7.704190 0.912773
H 1.290269 6.748101 1.130516
H 0.985596 8.892135 -0.729129
H 1.926885 7.420659 -1.070547
H -2.886650 6.495829 0.607952
C -2.081104 5.787269 0.824980
O -1.884330 4.988388 -0.342169
H -1.188311 4.324643 -0.146528
H -2.377212 5.180655 1.693200
H -1.180552 6.358180 1.091460

142
Methyl Propagation End / Chain Transfer Start -4479.24836936 Ha
H -1.120785 5.091751 -1.593421
H -1.996390 2.792125 -1.700005
C -0.604751 4.350095 -2.195875
H -2.557536 0.486707 -1.285861
C -1.102382 3.047886 -2.256670
H -1.924711 -4.840665 -3.634750
O -1.601383 -2.641837 -2.784623
H 0.951025 5.701303 -2.823075
C 0.558601 4.690260 -2.884083
C -2.646930 0.289899 -2.359398
H -0.607522 -5.972379 -4.027434
C -1.011541 -5.302922 -3.263477
H -3.285521 1.031739 -2.844673
H -3.039845 -0.713324 -2.521096
C -0.429973 2.081004 -3.012891
H -0.226973 -0.635992 -1.107418
H -1.239714 -5.885386 -2.363619
C -0.400983 -2.991192 -2.773465
P -1.000888 0.368968 -3.074981
C 1.233017 3.726477 -3.639622
N -0.020718 -4.270015 -2.967472
C 0.211201 -0.590098 -2.111284
C 0.745981 2.424970 -3.702714
C 0.687362 -1.947943 -2.616962
H 1.666478 -4.945323 -5.059261
H 2.146773 3.985644 -4.165265
H 1.085985 0.063068 -2.040159
C 1.378212 -4.723588 -2.881536
C 2.128619 -4.518754 -4.168440
C -1.040887 -0.140061 -4.804480
H 1.286695 1.679871 -4.280114
H 1.337474 -5.790019 -2.634841
H -1.700126 0.540495 -5.349176
H 1.206643 -1.849154 -3.577338
H -1.422097 -1.160830 -4.863749
H 1.883933 -4.227804 -2.049697
C 3.286992 -3.864652 -4.259308
H -0.036012 -0.093629 -5.230531
H 3.803468 -3.750865 -5.209269
H 3.758403 -3.423526 -3.382227
H -4.716559 -0.498161 4.520175
H -4.639448 1.064278 6.450583
H -5.904552 -1.517953 5.332905
O -3.310912 -4.103196 -1.203964
H -2.181529 -1.845855 -0.320170
S -4.845475 -2.996736 3.020224
C -4.828605 -1.334714 5.222476
N -4.875467 0.294754 7.075931
H -2.681958 -3.566398 -1.748111
C -3.460095 -3.501747 0.098810
H -2.698554 -5.736631 -0.116801
O -2.921773 -5.784729 0.830223
C -2.288834 -2.597599 0.463851
C -3.788165 -4.661452 1.065012
H -4.466074 0.541284 7.975146
C -4.242690 -0.939819 6.578286
C -4.137847 -2.567664 4.647724
H 1.445085 -2.299528 -1.911531
H -2.538838 -2.059957 1.383443
C -3.660314 -4.301809 2.540267
S -0.670287 -3.392331 0.727462
H -3.146826 -0.853036 6.485004
H -3.068185 -2.379189 4.502963
H -4.435560 -1.737470 7.306425
H -4.244646 -3.425483 5.321183
H -2.645371 -3.946105 2.741175
H -3.846729 -5.195781 3.143963
H 1.146071 -2.360409 1.893955
C 0.306451 -1.865851 1.396356
H 0.682640 -1.365231 0.505637
C -0.414229 -0.945222 2.286835
H -0.567550 -1.271530 3.309386
O -1.154548 0.458058 0.528060
C -1.197949 0.100799 1.764612
H -0.326268 -0.230809 6.082667
C -0.030693 0.727271 5.655368
H 0.857750 1.198758 6.068971
N -2.049281 0.823672 2.607844
C -0.722951 1.285603 4.662009
H -2.060386 -0.358784 4.345828
C -1.969744 0.692766 4.055520
H -0.392045 2.229152 4.228047
H -2.813987 1.968878 1.043307
C -2.695555 2.033397 2.124318
H -2.847626 1.207527 4.466923
H -3.682063 2.126739 2.593831
H -2.114041 2.940047 2.350558
H -4.827084 -4.966896 0.854124
H -4.340824 -2.839415 0.091376
H 8.349724 3.850894 -2.144030
C 7.823518 4.588671 -2.773957
H 1.111961 0.273290 2.574506
S 2.337644 0.957768 2.478481
H 1.604740 0.553901 0.237445
H 3.180214 1.341305 0.255160
H 6.294681 3.517075 -0.698319
C 6.322065 4.304573 -2.722226
C 2.177258 1.363854 0.689777
H 8.022581 5.577461 -2.341564
C 5.795062 4.293064 -1.289224
H 4.243867 3.180836 1.001317
S 3.997231 3.959266 -1.281103
H 5.969821 5.260259 -0.803978
C 1.498849 2.697466 0.347344
H 1.548398 2.766745 -0.755680
C 3.707448 4.008524 0.524300
H -0.329363 1.903222 0.586670
O 0.154749 2.760531 0.784286
C 2.217611 3.950939 0.879989
H 4.116759 4.948360 0.907707
O 2.073441 4.096440 2.301377
H 2.096311 3.195543 2.694098
H 1.716507 4.818873 0.431213
H 8.217750 3.658298 -4.552213
H 9.298412 4.806433 -4.178208
N 8.301330 4.599245 -4.169276
H 6.122080 3.332988 -3.194584
H 5.792068 5.064230 -3.310763
H -4.619044 -2.352106 -3.776074
C -5.510103 -2.457007 -3.139180
O -5.668532 -3.796814 -2.664622
H -4.860343 -4.008067 -2.147434
H -6.393650 -2.208106 -3.734965
H -5.435892 -1.736116 -2.310733
H -1.384413 -5.637635 4.363124
C -0.507662 -5.719563 3.702423
O -0.760468 -6.577049 2.586502
H -1.406361 -6.136114 1.999136
H 0.315685 -6.159959 4.273925
H -0.219828 -4.710715 3.375638
H 1.430732 7.321583 1.713042
C 2.492219 7.441750 1.971578
O 2.854211 6.659172 3.113050
H 2.615145 5.728726 2.916381
H 2.674253 8.492035 2.219444
H 3.097232 7.184778 1.088406
H -1.354060 6.651328 2.580802
C -1.025618 5.609385 2.504251
O -1.091813 5.234593 1.127621
H -0.663275 4.355095 1.024406
H -1.689263 4.992182 3.130690
H -0.005115 5.526336 2.896873

142
Methyl Chain Transfer Transition State -4479.24255893 Ha
H -2.517430 -0.087360 -6.010790
H -4.843830 -0.876940 -6.150720
H -2.298060 -0.243340 -7.753070
O 3.734984 1.504355 -3.690298
H 1.500198 0.906461 -2.321578
S 0.350380 0.121400 -6.515818
C -2.239450 -0.792420 -6.805440
N -4.614650 -1.442070 -6.967580
H 3.675404 1.587997 -2.709993
C 2.513136 0.952100 -4.204315
H 4.568593 -0.134250 -4.517684
O 4.077818 -0.657153 -5.178868
C 1.675740 0.224714 -3.154349
C 2.923092 0.147686 -5.458038
H -5.264230 -2.225960 -6.945230
C -3.238230 -1.949900 -6.829860
C -0.815630 -1.282930 -6.564190
H 0.701093 0.004166 -3.598028
C 1.843155 -0.788804 -5.984184
S 2.351484 -1.336638 -2.489505
H -3.097630 -2.567060 -5.926790
H -0.744430 -1.801260 -5.601520
H -3.026520 -2.598060 -7.689200
H -0.503060 -1.979990 -7.349450
H 1.558741 -1.489649 -5.193838
H 2.241391 -1.356749 -6.830710
H 1.203311 -2.945660 -1.198140
C 0.933538 -1.894143 -1.348789
H 1.078403 -1.366167 -0.405261
C -0.447612 -1.739710 -1.860510
H -0.724997 -2.416370 -2.663042
O -0.650038 0.454245 -1.030176
C -1.078280 -0.462143 -1.803080
H -2.946110 -4.062450 -3.351490
C -3.547130 -3.617060 -2.557150
H -4.068210 -4.298080 -1.888190
N -2.243060 -0.230801 -2.517968
C -3.616350 -2.293380 -2.402240
H -2.202740 -1.787330 -3.932210
C -2.913920 -1.286290 -3.269991
H -4.183720 -1.863182 -1.577454
H -2.391179 1.714570 -1.795299
C -3.043029 0.949300 -2.223684
H -3.650710 -0.787300 -3.911640
H -3.497190 1.319190 -3.153129
H -3.843460 0.732130 -1.497108
H 3.183456 0.882431 -6.238448
H 1.871562 1.777793 -4.551897
H -2.545740 -2.543040 9.068180
C -2.494760 -1.464810 9.298480
H -1.345150 -2.150271 -0.548851
S -2.222800 -2.391239 0.709871
H -0.415169 -1.039270 1.564078
H -1.359457 -1.744358 2.867270
H -2.862750 -2.082430 6.595680
C -2.021150 -0.712750 8.054220
C -1.436203 -1.231155 1.905171
H -3.513160 -1.144040 9.552330
C -2.897720 -1.014930 6.841450
H -3.285215 -1.767168 3.947651
S -2.324362 -0.073416 5.381631
H -3.941060 -0.743240 7.040060
C -2.134735 0.121173 2.136705
H -1.473789 0.653797 2.847389
C -3.515120 -0.716158 4.148958
H -1.638757 0.658614 0.273046
O -2.309034 0.888626 0.969260
C -3.510034 0.066652 2.830153
H -4.515853 -0.654686 4.590642
O -4.530971 -0.492203 1.988888
H -4.059061 -1.130758 1.352659
H -3.798246 1.115150 3.023159
H -0.694420 -1.538310 10.265030
H -1.962300 -1.669350 11.265610
N -1.623750 -1.162390 10.449770
H -0.982160 -0.994760 7.835140
H -2.025720 0.364900 8.261840
H 5.378706 -1.241030 3.100369
H 6.643356 -0.064941 3.782165
C 6.141929 -0.486717 2.914572
C 6.451232 -0.102981 1.675480
H 6.541696 -1.194723 -0.169778
H 5.025111 -1.382044 0.695953
C 5.803385 -0.660812 0.438128
H 7.213153 0.659179 1.509903
H 3.158931 -0.641046 0.944504
N 5.247756 0.398164 -0.423804
H 3.754367 0.719737 1.855717
H 7.149342 0.917370 -1.114747
C 3.212500 0.452258 0.941880
C 6.122898 0.888829 -1.487723
H 6.079336 0.225319 -2.358723
C 4.016572 0.915418 -0.257566
H 1.294714 0.556327 1.871218
C 1.777308 0.969001 0.980996
H 1.579880 2.184467 3.892800
H 5.820442 1.892971 -1.781754
C 0.618132 2.646921 3.685535
O 3.548296 1.788336 -1.022530
H 3.378199 3.293055 2.459227
P 1.489216 2.768188 1.067935
C 2.980727 3.678698 1.517012
C 0.281885 3.041443 2.378344
H 3.724818 3.576255 0.725975
C -0.966640 3.617949 2.121906
H 2.708420 4.729540 1.644846
C 0.831844 3.383548 -0.486621
H 0.546769 4.432595 -0.380455
H 1.189873 0.635096 0.117993
H -0.024937 2.768473 -0.775188
H 1.616434 3.281700 -1.235751
H -0.030865 2.522724 5.728917
C -0.288767 2.838161 4.722654
C -1.536450 3.413504 4.463369
C -1.872951 3.800006 3.167149
H -1.250286 3.910092 1.118020
H -2.846965 4.229673 2.956252
H -2.249684 3.542944 5.271900
H 2.309275 -3.993662 -5.903920
C 2.822584 -4.177585 -4.947521
O 4.096135 -3.529727 -4.893509
H 3.948102 -2.563450 -4.868615
H 2.998104 -5.253819 -4.851080
H 2.168364 -3.845350 -4.129541
H 3.563410 4.584011 -2.352091
C 3.209099 4.809268 -3.369049
O 4.033419 4.198457 -4.365222
H 3.989048 3.229549 -4.210937
H 3.251949 5.892313 -3.519635
H 2.159659 4.488325 -3.453669
H -5.090593 3.006004 2.205632
C -5.167895 2.901973 1.111442
O -3.912529 3.106064 0.466741
H -3.344083 2.330845 0.672829
H -5.862322 3.665262 0.744524
H -5.581134 1.908659 0.890806
H -7.426438 1.248992 2.689579
C -7.297218 0.609975 3.575446
O -7.016238 -0.745468 3.218239
H -6.154808 -0.745261 2.746586
H -8.229809 0.616179 4.148355
H -6.502302 1.042271 4.201994

142
Methyl Chain Transfer End / Product Decomplexation Start -4479.28020893 Ha
H 0.000559 5.057299 -3.388926
H -1.346299 3.107759 -2.708231
C 0.387958 4.055221 -3.549118
H -1.887174 1.131366 -0.984584
C -0.375042 2.952599 -3.165394
H -2.885577 -4.774384 -3.188415
O -2.013451 -2.625677 -2.179579
H 2.247599 4.735059 -4.398977
C 1.649896 3.873275 -4.117327
C -2.251771 0.670432 -1.904451
H -1.906418 -6.258851 -3.164486
C -2.097256 -5.312365 -2.658113
H -2.891345 1.360576 -2.458959
H -2.803290 -0.242886 -1.675294
C 0.128931 1.659373 -3.350287
H -0.144437 -0.951991 -0.963849
H -2.425196 -5.504754 -1.631483
C -0.932745 -3.197851 -2.433652
P -0.835980 0.201649 -2.906279
C 2.151576 2.584117 -4.307245
N -0.861653 -4.524307 -2.656771
C 0.226710 -0.964467 -1.993170
C 1.394333 1.477620 -3.927474
C 0.350953 -2.388693 -2.528314
H -0.056907 -5.515630 -5.119178
H 3.136578 2.438245 -4.741204
H 1.217942 -0.510766 -1.962571
C 0.394425 -5.226409 -2.976829
C 0.721038 -5.159016 -4.443487
C -1.413136 -0.492643 -4.472022
H 1.797563 0.479049 -4.074457
H 0.256823 -6.265962 -2.662766
H -1.971037 0.287424 -4.996821
H 0.700989 -2.404218 -3.566629
H -2.055170 -1.353853 -4.284723
H 1.213757 -4.821279 -2.379652
C 1.872895 -4.693373 -4.928109
H -0.553281 -0.784441 -5.080570
H 2.071923 -4.668605 -5.996652
H 2.657678 -4.326544 -4.268176
H -4.172298 0.415754 4.010987
H -3.082664 2.077057 5.501198
H -5.416291 0.106589 5.225365
O -4.330065 -3.508491 -0.944367
H -2.455103 -2.013943 0.226860
S -5.641250 -2.008125 3.227915
C -4.411988 -0.188375 4.896511
N -3.400536 1.558289 6.318496
H -3.472182 -3.256317 -1.367767
C -4.364846 -2.967321 0.389594
H -4.580941 -5.318483 0.051495
O -4.857700 -5.291080 0.984867
C -2.967274 -2.676023 0.924318
C -5.234884 -3.924265 1.230304
H -2.710673 1.742564 7.044282
C -3.407798 0.118521 6.007105
C -4.388818 -1.666490 4.518047
H 1.143714 -2.877344 -1.953468
H -3.064674 -2.133002 1.866547
C -5.148318 -3.703578 2.737685
S -1.883539 -4.133191 1.153231
H -2.418979 -0.264340 5.705616
H -3.405506 -1.941930 4.120543
H -3.691040 -0.423546 6.917746
H -4.591992 -2.296886 5.390412
H -4.119226 -3.864595 3.070620
H -5.787883 -4.432389 3.243614
H 0.453695 -4.189742 1.057008
C -0.236815 -3.342146 1.105983
H -0.146002 -2.780757 0.176510
C 0.130324 -2.459846 2.295635
H -0.170175 -2.947839 3.227150
O -0.815891 -0.554286 1.149567
C -0.412849 -1.040002 2.215783
H 2.279496 -2.524472 5.174934
C 2.623865 -1.553342 4.821100
H 3.698348 -1.407128 4.741684
N -0.431271 -0.310790 3.366557
C 1.763847 -0.588628 4.493478
H -0.004545 -1.752791 4.853769
C 0.269275 -0.727102 4.591787
H 2.128334 0.364668 4.113641
H -1.755848 1.161087 2.668325
C -0.850810 1.089407 3.274355
H -0.107846 -0.085284 5.395486
H -1.056191 1.456042 4.281913
H -0.073371 1.711116 2.815235
H -6.277616 -3.785324 0.899598
H -4.877364 -1.993776 0.379305
H 7.350968 7.113476 -1.344152
C 6.522274 7.713689 -1.757666
H 1.223356 -2.356248 2.334766
S 2.884253 0.104819 1.016149
H 2.777652 0.671000 -1.360519
H 3.883090 1.744672 -0.525340
H 5.743126 5.406929 -0.391651
C 5.321757 6.798882 -2.002715
C 2.911930 1.244480 -0.435938
H 6.261411 8.462511 -0.999173
C 4.919567 6.040811 -0.739746
H 4.185877 3.497029 0.715945
S 3.475374 4.970064 -1.073321
H 4.659758 6.737880 0.065507
C 1.811539 2.309208 -0.373470
H 1.794811 2.839224 -1.333869
C 3.330286 4.163443 0.563626
H 0.603846 0.975856 0.414749
O 0.516268 1.708864 -0.234167
C 2.020518 3.378636 0.719308
H 3.360239 4.945192 1.329644
O 1.983138 2.815687 2.038027
H 2.314996 1.863869 1.957178
H 1.181863 4.085298 0.636345
H 7.240049 7.753690 -3.672282
H 7.678367 9.045840 -2.798161
N 6.891613 8.429241 -2.993327
H 5.570474 6.081269 -2.796632
H 4.478632 7.400867 -2.365200
H -4.680081 -1.192800 -3.432355
C -5.606737 -1.016934 -2.866147
O -6.259021 -2.241489 -2.522177
H -5.620727 -2.761729 -1.986830
H -6.291559 -0.438995 -3.494179
H -5.364767 -0.417986 -1.975131
H -1.664590 -7.057487 1.811340
C -2.484214 -7.743687 2.069182
O -3.533999 -7.073470 2.771874
H -3.908782 -6.400708 2.168911
H -2.093750 -8.525543 2.728205
H -2.848128 -8.215641 1.144112
H 0.443383 5.864996 2.436166
C 0.909725 5.696890 3.418875
O 0.664530 4.376587 3.906380
H 1.105572 3.753427 3.287583
H 0.473025 6.402389 4.132934
H 1.986070 5.909278 3.334022
H -2.706230 4.681932 1.211533
C -2.073034 3.788869 1.213821
O -1.434507 3.710303 -0.061341
H -0.772158 2.984705 -0.034283
H -2.711885 2.913267 1.404748
H -1.345932 3.878436 2.032331

61
Methyl Product Decomplexation End Complex 1 -1913.23639592 Ha
H -2.319202 3.954062 13.887476
H -1.802883 4.845500 16.192632
H -4.011869 4.404757 14.104367
O -3.197087 1.079387 7.509469
H -0.898194 1.388570 8.856671
S -3.771668 2.634933 11.745880
C -3.283007 3.604608 14.281763
N -2.751270 4.602276 16.475972
H -2.883549 0.167759 7.365032
C -3.039229 1.346528 8.915385
H -4.865411 -0.669194 8.540690
O -4.473307 -0.581020 9.420817
C -1.679300 0.873636 9.421480
C -4.263177 0.817336 9.688365
H -2.696563 4.423141 17.476926
C -3.152434 3.363178 15.786283
C -3.707608 2.336597 13.546739
H -1.570174 1.148512 10.470891
C -4.140275 0.932075 11.204661
S -1.407241 -0.924016 9.183763
H -2.449335 2.528734 15.954200
H -2.992450 1.527497 13.732254
H -4.122473 3.048901 16.191264
H -4.694373 1.999928 13.882229
H -3.341254 0.269689 11.553024
H -5.079109 0.607623 11.662278
H 0.643765 -1.921444 8.594357
C 0.418329 -0.967962 9.081021
H 0.750738 -0.162947 8.418453
C 1.146698 -0.904709 10.430530
H 0.815216 -1.719586 11.074075
O 1.645193 1.426967 10.587657
C 1.042170 0.465472 11.088657
H -0.372470 -3.208586 12.959394
C 0.157519 -2.658962 13.735931
H 0.680093 -3.246638 14.486575
N 0.280513 0.601450 12.208138
C 0.159346 -1.325573 13.766564
H -0.984239 -1.068636 11.960029
C -0.563421 -0.467037 12.767911
H 0.700590 -0.793192 14.549252
H 1.070647 2.497365 12.626184
C 0.190030 1.903378 12.866455
H -1.408097 0.032502 13.257055
H -0.705380 2.443742 12.530438
H 0.131291 1.756204 13.948155
H -5.137308 1.385495 9.344933
H -3.051153 2.438798 9.007744
H 2.215758 -1.056674 10.238210
H -0.828306 3.729892 8.077938
C -1.120553 3.878110 7.026812
O -1.119319 2.648515 6.294041
H -1.854848 2.101378 6.635915
H -0.387690 4.541977 6.558423
H -2.104475 4.367602 7.001697
H -3.686124 -3.667309 12.716085
C -3.614071 -2.765371 12.100584
O -4.824751 -2.657799 11.347643
H -4.713807 -1.929459 10.705560
H -2.735339 -2.851844 11.446560
H -3.469024 -1.903171 12.769344

81
Methyl Product Decomplexation End Complex 2 -2566.02831448 Ha
H 5.262872 -0.408605 -6.477671
H 4.021869 -1.221379 -8.437515
C 5.226232 0.203000 -7.374923
H 1.342259 0.467587 -10.214457
C 4.532153 -0.261890 -8.491925
H -0.867211 -1.412881 -13.456714
O 1.422132 -1.124300 -13.592728
H 6.404502 1.801090 -6.535029
C 5.863557 1.444452 -7.407386
C 1.937161 0.839724 -11.053548
H -1.541474 -3.008397 -13.031973
C -0.982895 -2.143431 -12.658499
H 2.122659 1.910812 -10.936980
H 1.411369 0.651660 -11.991383
C 4.474758 0.526785 -9.650229
H 2.697022 -2.011229 -10.099342
H -1.541443 -1.696840 -11.830071
C 1.457420 -2.027347 -12.737979
P 3.524425 -0.009771 -11.084588
C 5.803772 2.231809 -8.560504
N 0.338204 -2.568266 -12.197927
C 3.327415 -1.809031 -10.980016
C 5.109819 1.778973 -9.680813
C 2.809583 -2.525773 -12.241226
H -0.176757 -5.217038 -12.731762
H 6.296414 3.199542 -8.589176
H 4.326448 -2.192119 -10.743993
C 0.345805 -3.682201 -11.231424
C 0.493745 -5.022424 -11.893976
C 4.397603 0.430604 -12.595333
H 5.066394 2.401961 -10.569168
H -0.614339 -3.636321 -10.702290
H 4.547639 1.511675 -12.633281
H 3.510785 -2.376720 -13.065108
H 3.782481 0.119379 -13.443237
H 1.118325 -3.530781 -10.472903
C 1.367459 -5.952379 -11.504548
H 5.362671 -0.081256 -12.616844
H 1.427068 -6.920223 -11.996298
H 2.048383 -5.776969 -10.672475
H 2.789947 -3.595267 -12.022046
H -1.436007 1.490322 -0.709039
C -2.238661 2.066061 -1.201435
S 1.759592 -2.592700 -7.731028
H 1.947572 -0.161606 -7.638002
H 1.314877 -0.789714 -6.120520
H -0.960879 0.190052 -2.827022
C -1.965510 2.110941 -2.705608
C 1.256192 -0.894573 -7.207910
H -3.176719 1.527116 -1.017678
C -1.807163 0.709653 -3.290053
H -0.420598 -1.365135 -4.950968
S -1.506053 0.797057 -5.091549
H -2.711263 0.113621 -3.121280
C -0.160581 -0.562265 -7.688013
H -0.333441 0.515592 -7.580404
C -1.328485 -0.990643 -5.435240
H 0.236644 -1.688229 -9.195579
O -0.254542 -0.837183 -9.097012
C -1.290395 -1.292776 -6.936019
H -2.190034 -1.507769 -5.001702
O -1.221223 -2.721617 -7.103841
H -0.250591 -2.947168 -7.228426
H -2.239365 -0.970991 -7.384008
H -1.486662 3.906556 -0.721089
H -2.590778 3.369988 0.336987
N -2.385230 3.429416 -0.658720
H -1.051305 2.691438 -2.890061
H -2.788806 2.636913 -3.205247
H -1.193718 1.014231 -12.018055
C -1.741989 1.455369 -11.172491
O -2.354079 0.455402 -10.355634
H -1.634624 -0.072281 -9.947309
H -2.538627 2.090822 -11.571808
H -1.048029 2.085088 -10.596771
H -3.303803 -2.020178 -9.987374
C -3.615256 -3.024721 -9.669413
O -2.500247 -3.839984 -9.303315
H -2.047409 -3.406420 -8.543312
H -4.120445 -3.512435 -10.509456
H -4.334318 -2.921963 -8.842392

138
Methyl Initiation Proton Transfer Start with Alkyl Fluorous Thiol (F-BDT) -4178.34662825 Ha
H 3.449908 2.485204 -1.548112
H 1.296625 1.305685 -1.293882
C 2.902539 2.174463 -2.430307
H -0.990276 1.227582 -1.062932
C 1.679187 1.525021 -2.286633
H -5.089434 -2.321297 -3.340226
O -3.130236 -1.409312 -2.657566
H 4.370921 2.959767 -3.801790
C 3.419336 2.444978 -3.699209
C -1.565001 1.198574 -1.991330
H -5.278070 -3.539634 -4.631018
C -4.827109 -3.332835 -3.650343
H -1.753951 2.211212 -2.358082
H -2.493367 0.650049 -1.825895
C 0.947335 1.146474 -3.426856
H -0.416777 -1.391969 -1.580598
H -5.255698 -4.043328 -2.925140
C -2.566546 -2.415821 -3.206174
P -0.622726 0.272812 -3.222892
C 2.709288 2.046671 -4.833623
N -3.384663 -3.439244 -3.708623
C -0.316964 -1.488518 -2.669358
C 1.478588 1.403031 -4.701502
C -1.166992 -2.532692 -3.294660
H -3.341623 -4.329864 -6.327629
H 3.104740 2.249863 -5.825336
H 0.743632 -1.665903 -2.874463
C -2.837209 -4.690840 -4.206177
C -2.526738 -4.659218 -5.680491
C -1.488794 0.302281 -4.802000
H 0.935732 1.107897 -5.593576
H -3.574058 -5.482727 -4.005525
H -1.545533 1.327970 -5.174996
H -0.699155 -3.183120 -4.021159
H -2.487228 -0.099722 -4.622378
H -1.932930 -4.935225 -3.638399
C -1.348928 -4.990578 -6.213151
H -0.966686 -0.335289 -5.519251
H -1.171848 -4.951251 -7.285680
H -0.516002 -5.309574 -5.586277
H -4.864151 2.054455 2.709615
H -5.313772 3.819990 4.458569
H -6.481942 1.395764 2.971706
H -1.779594 -3.018057 -0.979031
S -4.937504 -0.548860 1.394594
C -5.444253 1.353936 3.325554
N -5.936211 3.164615 4.929630
C -3.321096 -4.134349 0.031998
C -1.865598 -3.717329 -0.147529
C -4.237354 -2.907446 0.155479
H -5.914850 3.430409 5.912424
C -5.391435 1.802831 4.786457
C -4.888457 -0.056386 3.152044
H -0.538016 -4.598190 -1.876502
H -1.455428 -3.247520 0.747846
C -4.032950 -2.138466 1.459204
S -0.739367 -5.083841 -0.620016
H -4.352824 1.713126 5.150165
H -3.848508 -0.100682 3.489380
H -6.002965 1.127160 5.397491
H -5.465432 -0.778506 3.739200
H -2.977483 -1.904579 1.622388
H -4.395270 -2.709282 2.319781
H 2.136852 -3.580872 0.816728
C 1.625960 -2.635501 0.668106
H 1.784798 -2.113176 -0.270526
C 0.828774 -2.124801 1.613141
H 0.690418 -2.667027 2.539428
O 0.293987 -0.170395 0.367618
C 0.140556 -0.822310 1.411908
H 0.479795 -2.958639 5.158008
C 0.757623 -1.921203 5.338840
H 1.541337 -1.740701 6.069623
N -0.662463 -0.364501 2.417946
C 0.169271 -0.917270 4.688834
H -1.092009 -2.155439 3.471305
C -0.921491 -1.094998 3.671330
H 0.477125 0.109325 4.874798
H -0.606279 1.612221 1.718137
C -1.285140 0.949547 2.255301
H -1.865156 -0.710311 4.070465
H -2.219141 0.877388 1.683152
H -1.499719 1.366853 3.241258
C 2.788640 1.987595 1.469433
C 3.580173 0.760874 1.011842
C 3.626800 3.160818 1.969252
H 2.979345 3.996562 2.250436
S 4.770789 3.771079 0.676499
C 4.512498 0.150627 2.055403
S 3.697078 -0.349031 3.624440
H 5.016983 -0.727474 1.644326
H 2.714587 -1.089235 3.078721
H 4.218526 2.885467 2.848274
H 5.286501 0.857994 2.369047
H 5.741113 6.340199 -0.377487
H 4.469518 5.904159 1.742438
C 5.349745 5.306164 1.482124
C 6.273441 6.080936 0.546197
H 7.126457 5.449831 0.262572
H 5.868727 5.031012 2.406447
H 5.942480 8.010273 1.454428
C 6.791156 7.362180 1.201588
N 7.666301 8.100913 0.273317
H 8.510989 7.553852 0.111503
H 7.290518 7.101771 2.150671
H 7.981830 8.957670 0.724433
H 2.112869 1.694281 2.280614
H 2.146591 2.321264 0.648795
H 4.203921 1.017509 0.145496
H 2.868764 0.005265 0.666351
H -4.035459 -2.249304 -0.699662
H -5.282171 -3.227495 0.085901
H -3.633296 -4.710399 -0.845355
H -3.429451 -4.792825 0.903986
H -1.434281 -6.178997 2.541561
C -0.807900 -5.417404 3.026041
O 0.519214 -5.399277 2.489661
H 0.444422 -5.231802 1.533190
H -0.724678 -5.651008 4.090818
H -1.306202 -4.442169 2.922530
H -6.874256 -2.926466 3.420723
C -7.528891 -3.087734 2.551689
O -7.860057 -1.856908 1.899489
H -7.013677 -1.440875 1.620051
H -8.463761 -3.537361 2.899515
H -7.034854 -3.793326 1.867738
H 0.646311 2.514647 4.218657
C 1.373459 2.952047 4.917067
O 2.199742 1.955260 5.526796
H 2.609189 1.411621 4.825355
H 0.821525 3.450286 5.719037
H 1.967350 3.704518 4.380578
H 1.100894 4.842934 0.674524
C 1.178741 4.973446 -0.414593
O 2.435993 5.538701 -0.796583
H 3.144734 4.939584 -0.475815
H 0.397019 5.667918 -0.736457
H 1.002708 4.003452 -0.901584

138
Methyl Initiation Proton Transfer Transition State with Alkyl Fluorous Thiol (F-BDT) -4178.34661799 Ha
H 2.002817 -3.270264 0.448602
C 1.507092 -2.306115 0.393858
H 1.654162 -1.704468 -0.497656
C 0.734011 -1.872900 1.395014
H 0.608066 -2.500336 2.269156
O 0.170274 0.189401 0.335315
C 0.057482 -0.547438 1.326880
H 0.568908 -3.017536 4.758948
C 0.848521 -2.011546 5.065766
H 1.661147 -1.920491 5.782006
N -0.689083 -0.160083 2.403967
C 0.226863 -0.935691 4.582074
H -1.126956 -2.021460 3.314257
C -0.910767 -0.989974 3.602057
H 0.536116 0.059122 4.898856
H -0.601584 1.884639 1.921921
C -1.300368 1.168890 2.358613
H -1.819784 -0.610050 4.078669
H -2.208973 1.164658 1.743868
H -1.553313 1.479056 3.373608
C 2.732378 2.155689 1.443007
C 3.532891 0.972396 0.897248
C 3.563160 3.324839 1.964435
H 2.906725 4.127135 2.314173
S 4.630439 4.029118 0.653942
C 4.494956 0.313922 1.883068
S 3.706417 -0.317029 3.418445
H 5.012584 -0.520717 1.403471
H 2.701566 -0.989045 2.827127
H 4.201841 3.022566 2.800678
H 5.256728 1.015046 2.237885
H 5.482882 6.707464 -0.275510
H 4.337586 6.089015 1.859350
C 5.215504 5.529335 1.518333
C 6.074525 6.383709 0.589720
H 6.912483 5.785737 0.206748
H 5.785810 5.211407 2.397742
H 5.786819 8.231231 1.667550
C 6.622448 7.614608 1.312958
N 7.434677 8.434478 0.396495
H 8.273390 7.913347 0.143764
H 7.180144 7.285054 2.206467
H 7.768103 9.258338 0.893614
H 2.097280 1.807131 2.265054
H 2.049561 2.510161 0.665383
H 4.132075 1.289446 0.033862
H 2.826665 0.225856 0.523170
S -0.901200 -5.255100 -0.450800
H -0.104200 -4.644400 -1.352200
H -3.573300 -4.744500 0.943100
C -1.941500 -3.772500 -0.106000
H -1.541400 -3.284700 0.789500
H -0.371100 -5.655600 -4.934000
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H -3.490400 -5.549900 -3.576300
C -2.754200 -4.774800 -3.841400
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C -2.338200 -4.959000 -5.278100
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C -4.288302 -2.848002 0.142798
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C -0.381300 -1.354301 -2.684100
H -5.347000 -3.136600 0.103500
H -3.706200 0.025999 3.329798
H -5.261200 -0.687000 3.795600
N -3.360800 -3.485800 -3.564400
C -2.591300 -2.371900 -3.184400
H -4.082398 -2.227698 -0.739198
H -3.088300 -4.695300 -6.026700
C -4.782601 0.038301 3.125003
H -5.283300 -4.095300 -2.941700
C -4.801300 -3.405700 -3.653000
H -3.993600 1.886300 4.974200
S -5.032400 -0.499600 1.397200
H -5.555200 1.230800 5.489400
H 3.246401 2.767000 -1.587100
H 1.118300 1.529000 -1.380400
C 2.739699 2.414501 -2.482299
C 1.532000 1.729300 -2.365800
C -5.081300 1.921700 4.778700
O -3.204801 -1.348601 -2.720901
H -5.161600 -3.660500 -4.662100
P -0.690900 0.377900 -3.350200
C 3.297600 2.659500 -3.742200
C 0.855800 1.294500 -3.523900
C -5.341800 1.440300 3.350200
H 4.237800 3.198400 -3.825700
H -5.107300 -2.387500 -3.411100
H -1.230200 1.396000 -1.252400
C 2.642300 2.208900 -4.892400
C 1.428300 1.529400 -4.787200
C -1.732400 1.343200 -2.224300
H -0.917500 -0.403700 -5.613800
H -5.487400 3.549300 5.952300
N -5.660000 3.261200 4.990200
H -6.422900 1.452300 3.154300
H -4.875200 2.140100 2.641000
H -2.668500 0.794200 -2.114000
C -1.482700 0.280200 -4.970100
H 3.070900 2.392200 -5.875600
H 0.927000 1.193700 -5.690900
H -2.480100 -0.131200 -4.805200
H -5.155900 3.933500 4.411400
H -1.895500 2.349100 -2.624700
H -1.545200 1.274100 -5.428100
H -1.589064 -6.062205 2.874936
C -1.077638 -5.155971 3.227538
O 0.225998 -5.022190 2.653480
H 0.119670 -5.088199 1.682269
H -0.953700 -5.220330 4.312149
H -1.716420 -4.288590 3.002528
H -6.593517 -3.258192 3.394252
C -7.402181 -3.256029 2.648796
O -7.810769 -1.925866 2.311187
H -7.029594 -1.470805 1.925035
H -8.270028 -3.766840 3.076756
H -7.067332 -3.818998 1.765481
H 0.641907 2.459678 4.379169
C 1.433876 2.879705 5.014849
O 2.311348 1.867875 5.518847
H 2.672150 1.358505 4.766332
H 0.963082 3.359203 5.877660
H 1.975608 3.644782 4.442437
H 0.904302 4.949009 0.756670
C 0.967780 5.111312 -0.329155
O 2.192661 5.747653 -0.704240
H 2.933409 5.180038 -0.397633
H 0.150054 5.773693 -0.628388
H 0.836100 4.146358 -0.839617

138
Methyl Initiation Proton Transfer End / Propagation Start with Alkyl Fluorous Thiol (F-BDT) -4178.38880767 Ha
H 3.251331 2.597077 -1.386614
H 1.139392 1.304449 -1.301782
C 2.751322 2.316067 -2.308526
H -1.208847 1.088318 -1.159181
C 1.553485 1.605123 -2.259524
H -5.114158 -2.357420 -3.358241
O -3.116110 -1.266641 -2.976634
H 4.237795 3.240301 -3.568117
C 3.305067 2.683594 -3.537192
C -1.665947 1.263316 -2.137025
H -5.206012 -3.766117 -4.447053
C -4.808099 -3.392541 -3.496965
H -1.649503 2.328943 -2.380172
H -2.681346 0.872668 -2.143131
C 0.892961 1.268990 -3.453231
H -0.315419 -1.313994 -1.758636
H -5.214329 -4.004980 -2.683743
C -2.603364 -2.359664 -3.274515
P -0.683163 0.379274 -3.362513
C 2.658930 2.335093 -4.724206
N -3.350418 -3.468878 -3.505457
C -0.290243 -1.328182 -2.853859
C 1.453864 1.631782 -4.685663
C -1.100230 -2.489771 -3.428123
H -3.215304 -4.651801 -6.006475
H 3.085723 2.614859 -5.683091
H 0.757711 -1.470767 -3.137183
C -2.774056 -4.780406 -3.843994
C -2.421004 -4.899099 -5.300377
C -1.453006 0.447887 -4.990001
H 0.960160 1.376000 -5.617237
H -3.538288 -5.522710 -3.585558
H -1.496872 1.487565 -5.322067
H -0.874140 -2.637713 -4.490070
H -2.459056 0.037716 -4.905574
H -1.911612 -4.983002 -3.200039
C -1.223512 -5.280807 -5.747724
H -0.870060 -0.143520 -5.699460
H -1.012713 -5.367108 -6.811192
H -0.414402 -5.522577 -5.060268
H -5.635733 1.824778 2.579222
H -5.860886 3.749766 4.194835
H -6.606404 0.826462 3.666060
H -1.796328 -2.720765 -0.878373
S -5.333539 -0.950515 1.664429
C -5.582746 1.156307 3.449467
N -5.907041 3.082424 4.964020
C -3.136817 -4.114150 0.040997
C -1.733472 -3.537800 -0.149866
C -4.209069 -3.027566 0.224212
H -5.526203 3.574737 5.770189
C -5.039764 1.933165 4.649591
C -4.700845 -0.042865 3.116672
H -0.748375 -3.390432 -2.900890
H -1.393642 -3.072717 0.784379
C -3.969759 -2.149993 1.451187
S -0.460555 -4.733994 -0.671746
H -3.995654 2.226768 4.441995
H -3.684785 0.285385 2.880503
H -5.014851 1.276533 5.528764
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H -3.043081 -1.579063 1.348108
H -3.896984 -2.762055 2.358514
H 1.891384 -3.702206 1.023048
C 1.396608 -2.779892 0.746113
H 1.562805 -2.400924 -0.255109
C 0.678818 -2.076652 1.645934
H 0.550193 -2.472944 2.646086
O 0.182382 -0.267131 0.175035
C 0.064889 -0.781856 1.305491
H 0.432953 -2.443448 5.279661
C 0.819220 -1.425614 5.312430
H 1.660467 -1.235992 5.974372
N -0.633152 -0.118142 2.283029
C 0.289013 -0.458489 4.562971
H -1.144996 -1.714138 3.566384
C -0.873593 -0.656461 3.629026
H 0.701756 0.550040 4.595536
H -0.348855 1.817443 1.496781
C -1.130642 1.219483 1.971601
H -1.751810 -0.135534 4.023588
H -1.987878 1.177789 1.287534
H -1.438951 1.706615 2.897703
C 2.961561 1.574498 1.590977
C 3.588274 0.383273 0.862615
C 3.949714 2.585870 2.167152
H 3.406990 3.401922 2.655976
S 4.997938 3.319882 0.857932
C 4.587687 -0.441489 1.673298
S 3.961274 -1.036712 3.295979
H 4.919087 -1.304274 1.088467
H 2.778568 -1.498942 2.845521
H 4.601213 2.116213 2.912290
H 5.476819 0.145702 1.924341
H 6.198416 5.910697 0.161798
H 5.124383 5.224045 2.323980
C 5.873536 4.586571 1.840203
C 6.788837 5.419116 0.945485
H 7.510241 4.761355 0.441310
H 6.450299 4.080759 2.623212
H 6.828955 7.155229 2.226280
C 7.546990 6.481913 1.740769
N 8.395164 7.291658 0.847347
H 9.136853 6.700910 0.473254
H 8.117333 5.987215 2.545868
H 8.869890 8.006796 1.395096
H 2.348423 1.205491 2.421539
H 2.272845 2.080059 0.906294
H 4.119747 0.732360 -0.032406
H 2.779770 -0.262725 0.508695
H -4.229228 -2.390498 -0.668808
H -5.196426 -3.501820 0.304574
H -3.402961 -4.715559 -0.836484
H -3.142435 -4.797946 0.901957
H -1.964736 -5.682668 2.730497
C -1.038931 -5.218764 3.104120
O 0.100058 -5.604957 2.342815
H -0.058310 -5.334398 1.394068
H -0.881276 -5.544947 4.137898
H -1.183077 -4.127173 3.105564
H -5.337780 -3.484995 4.400010
C -6.188285 -3.935436 3.866981
O -7.152759 -2.952391 3.475707
H -6.698859 -2.327439 2.867797
H -6.688235 -4.636196 4.542390
H -5.804165 -4.498559 3.003531
H 2.103461 2.421526 4.879756
C 2.946071 2.392316 5.585651
O 3.393385 1.057305 5.836611
H 3.517265 0.601442 4.981593
H 2.608824 2.807911 6.539859
H 3.753445 3.026957 5.193200
H 1.419258 4.613525 1.370050
C 1.443244 4.888425 0.305582
O 2.701418 5.451763 -0.074203
H 3.397897 4.785468 0.118024
H 0.675973 5.647428 0.126800
H 1.194811 4.000646 -0.294689

138
Methyl Propagation Transition State with Alkyl Fluorous Thiol (F-BDT) -4178.37944158 Ha
H 2.341747 3.098641 -1.516237
H 0.543191 1.403275 -1.297381
C 1.557260 3.044410 -2.262897
H -1.817190 0.913782 -0.555785
C 0.544663 2.095875 -2.136766
H -5.327608 -3.089736 -2.599591
O -3.677357 -1.483530 -2.563500
H 2.357047 4.678034 -3.419818
C 1.565043 3.938665 -3.335440
C -2.563391 1.118505 -1.331783
H -5.338936 -4.300835 -3.909224
C -4.821550 -3.963992 -3.003936
H -2.874973 2.165922 -1.302676
H -3.416941 0.452449 -1.210395
C -0.475460 2.041530 -3.102228
H -0.684048 -1.016909 -1.881313
H -4.842877 -4.773569 -2.266682
C -2.982943 -2.356325 -3.111086
P -1.776362 0.795188 -2.919939
C 0.553756 3.882417 -4.294931
N -3.438203 -3.617028 -3.322354
C -0.926537 -0.819345 -2.932443
C -0.466082 2.935778 -4.181587
C -1.589250 -2.017190 -3.613245
H -3.557608 -4.484559 -5.951855
H 0.553110 4.574112 -5.132803
H 0.024627 -0.630014 -3.439557
C -2.639237 -4.681031 -3.953556
C -2.591744 -4.563651 -5.451459
C -2.930400 0.994538 -4.287921
H -1.244387 2.903731 -4.936246
H -3.118180 -5.625074 -3.670280
H -3.320512 2.015329 -4.277301
H -1.662498 -1.856028 -4.695302
H -3.744754 0.283043 -4.154521
H -1.634182 -4.699107 -3.521959
C -1.463970 -4.552889 -6.162879
H -2.417058 0.804251 -5.233661
H -1.475266 -4.480180 -7.247711
H -0.489812 -4.620434 -5.680530
H -0.909617 -2.862106 -3.475986
C 2.780954 1.729633 1.147570
C 3.376795 0.742208 0.143313
C 3.735940 2.801882 1.662564
H 3.227544 3.444677 2.387185
S 4.338449 3.879542 0.310905
C 4.566862 -0.070497 0.651821
S 4.222395 -1.025770 2.185450
H 4.894266 -0.771514 -0.120963
H 2.967136 -1.435278 1.820284
H 4.604681 2.357527 2.158029
H 5.419219 0.570115 0.898704
H 4.843571 6.720580 -0.191889
H 4.415935 5.576745 2.010982
C 5.150933 5.184323 1.299310
C 5.670720 6.294115 0.389419
H 6.388927 5.875493 -0.328423
H 5.968644 4.724917 1.864880
H 5.618426 7.858911 1.874010
C 6.347804 7.407697 1.189507
N 6.839995 8.465809 0.288449
H 7.598320 8.088536 -0.278593
H 7.144311 6.966906 1.813352
H 7.261982 9.206905 0.845029
H 2.410829 1.171406 2.014737
H 1.905140 2.204750 0.696261
H 3.713171 1.275545 -0.756334
H 2.579615 0.063307 -0.173159
H 1.398900 -3.312000 4.615100
C 1.754399 -2.297900 4.809701
H 2.680700 -2.197100 5.372300
H -2.181899 -5.044799 0.926312
H -3.127600 -3.289600 2.651300
H -3.774900 -1.309700 4.340600
C 1.086901 -1.233399 4.362195
H -4.580200 -4.311600 0.866500
H -0.423504 -2.345784 3.310336
H -4.179200 0.628500 5.990900
C -2.541497 -4.380101 0.126598
H -6.056500 -0.295300 4.641500
C -3.485600 -2.700400 1.797400
C -0.195600 -1.303913 3.570752
H -1.028799 -0.950500 4.193200
C -3.782400 -3.604400 0.601500
S -4.978000 -1.778100 2.305300
C -4.223300 -0.685900 3.558400
H -2.832600 -5.022800 -0.714400
H 1.242599 -2.717899 2.011303
C -5.252200 0.269300 4.153500
H 1.471501 -0.227001 4.547699
C -4.611600 1.214600 5.170200
N -5.619500 2.123900 5.743200
S 0.051700 -4.203200 -0.995699
C -1.422600 -3.429300 -0.292700
H -2.717100 -1.961600 1.551100
H -5.175700 2.717900 6.441200
H -1.058299 -2.876702 0.585903
C 1.066399 -2.159500 1.092999
H -3.420400 -0.123600 3.071400
H 2.331800 -3.407500 -0.104600
H -4.158700 -2.988600 -0.226600
N -0.174901 -0.485600 2.358298
C 1.489200 -2.719500 -0.132900
H -3.777500 1.749400 4.684100
H -5.712700 0.861300 3.350300
C 0.295401 -0.949700 1.133500
H -5.944600 2.758200 5.014500
H -0.785200 1.172700 3.478000
H -1.825300 -2.677400 -0.979600
C -0.779800 0.839900 2.403601
H -1.847800 0.850400 2.005000
H 1.498000 -2.047000 -0.991000
O 0.047400 -0.246600 0.109600
H -0.172800 1.561100 1.780899
H -0.842668 -6.219461 2.475935
C 0.072684 -5.634332 2.656069
O 1.032332 -5.807105 1.615671
H 0.685963 -5.351504 0.805715
H 0.525267 -5.980216 3.591292
H -0.210386 -4.579159 2.777324
H -3.850499 -4.140686 4.966690
C -4.712331 -4.753738 4.663539
O -5.903223 -3.970340 4.530842
H -5.735071 -3.304805 3.827277
H -4.894963 -5.501014 5.441578
H -4.461275 -5.278055 3.729536
H 2.505678 1.922200 4.589284
C 3.472265 1.890238 5.112728
O 4.046615 0.581932 5.100157
H 4.061220 0.252535 4.178382
H 3.304929 2.162753 6.159161
H 4.139890 2.636826 4.659746
H 0.827103 4.384893 1.818902
C 0.548862 4.848397 0.861276
O 1.596168 5.673973 0.343826
H 2.387159 5.107460 0.209349
H -0.321292 5.490585 1.026703
H 0.266825 4.055995 0.153100

138
Methyl Propagation End / Chain Transfer Start with Alkyl Fluorous Thiol (F-BDT) -4178.37986755 Ha
H 2.251542 3.319289 -0.965592
H 0.501778 1.555641 -0.981420
C 1.585237 3.224751 -1.818308
H -1.777640 0.830310 -0.578500
C 0.597412 2.240699 -1.822531
H -5.005050 -3.169510 -2.888220
O -3.462040 -1.472380 -2.868950
H 2.502750 4.855920 -2.890110
C 1.729091 4.092040 -2.903980
C -2.468810 1.055910 -1.399350
H -4.901680 -4.420790 -4.154680
C -4.437620 -4.027230 -3.243220
H -2.820330 2.089040 -1.339050
H -3.302440 0.354640 -1.386030
C -0.260920 2.128360 -2.930400
H -0.496120 -1.003780 -1.907400
H -4.443340 -4.812730 -2.479380
C -2.686320 -2.325740 -3.331760
P -1.541000 0.845920 -2.927510
C 0.881990 3.975010 -4.006630
N -3.062980 -3.616480 -3.520850
C -0.675120 -0.758600 -2.962010
C -0.112430 2.996310 -4.022260
C -1.279590 -1.925670 -3.746320
H -2.958210 -4.525580 -6.138240
H 0.990100 4.644200 -4.856220
H 0.304420 -0.536990 -3.397610
C -2.181460 -4.658680 -4.074550
C -2.029720 -4.559930 -5.566630
C -2.579660 1.102670 -4.377480
H -0.764500 2.919170 -4.885700
H -2.645370 -5.615820 -3.810710
H -2.978280 2.119850 -4.355960
H -1.314060 -1.693490 -4.817900
H -3.394200 0.379470 -4.344640
H -1.211070 -4.635800 -3.570360
C -0.852480 -4.512580 -6.191480
H -1.988530 0.956740 -5.285420
H -0.782540 -4.454180 -7.275270
H 0.082870 -4.531360 -5.633980
H -5.774740 0.862820 3.316630
H -6.019940 2.798800 4.934830
H -6.033170 -0.276260 4.642620
H -1.898830 -2.713660 -1.080350
S -4.974290 -1.791570 2.330860
C -5.267190 0.308910 4.118310
N -5.661140 2.191310 5.670430
C -2.484690 -4.362281 0.170829
C -1.442430 -3.370880 -0.337600
C -3.751930 -3.633140 0.651640
H -5.220660 2.815750 6.343690
C -4.636400 1.302280 5.094600
C -4.219850 -0.618930 3.511670
H -0.585600 -2.759210 -3.631530
H -1.104570 -2.738180 0.489560
C -3.459840 -2.661310 1.795670
S 0.085150 -4.099400 -0.975310
H -3.833150 1.853030 4.574480
H -3.462170 -0.040370 2.973450
H -4.163620 0.753770 5.918820
H -3.714000 -1.195330 4.294830
H -2.740240 -1.898690 1.489250
H -3.038470 -3.195070 2.655460
H 2.279620 -3.465900 -0.040260
C 1.419850 -2.797760 -0.114110
H 1.557440 -2.065030 -0.908640
C 0.999360 -2.215691 1.136161
H 1.056960 -2.829870 2.027490
O 0.085560 -0.272870 0.128580
C 0.272240 -0.993200 1.157870
H 1.390590 -3.276980 4.675770
C 1.777680 -2.265760 4.799721
H 2.730780 -2.160790 5.312360
N -0.256190 -0.520950 2.362190
C 1.116141 -1.210920 4.322378
H -0.462451 -2.331989 3.398667
C -0.206059 -1.285291 3.601183
H 1.532610 -0.209070 4.435181
H -0.004820 1.564770 2.067950
C -0.761940 0.842630 2.396570
H -0.995660 -0.895370 4.256760
H -1.639490 0.968770 1.750410
H -1.049470 1.085940 3.421870
C 3.001560 1.593520 1.329150
C 3.349650 0.624960 0.196860
C 4.155560 2.453230 1.837910
H 3.802330 3.127840 2.625950
S 4.864710 3.489750 0.503560
C 4.460440 -0.378690 0.511640
S 4.180300 -1.355212 2.043271
H 4.580660 -1.068700 -0.329280
H 2.854360 -1.652547 1.765988
H 4.954500 1.832100 2.256980
H 5.420440 0.126380 0.661520
H 5.983460 6.126900 -0.010770
H 5.299690 5.123510 2.216610
C 5.933300 4.581980 1.503890
C 6.690270 5.559020 0.608110
H 7.342220 4.999240 -0.076520
H 6.631590 3.957730 2.073310
H 6.877720 7.142210 2.061010
C 7.535430 6.538980 1.422390
N 8.267700 7.457480 0.531930
H 8.978110 6.930020 0.026340
H 8.200010 5.967760 2.093640
H 8.780920 8.132720 1.095130
H 2.621042 1.017713 2.180375
H 2.179438 2.240008 1.005604
H 3.666870 1.188800 -0.691790
H 2.436650 0.089280 -0.078550
H -4.188330 -3.078900 -0.189090
H -4.498990 -4.369450 0.973420
H -2.759890 -5.069530 -0.621370
H -2.057120 -4.954949 0.991581
H -0.857657 -6.263448 2.517926
C 0.096983 -5.732633 2.656331
O 0.984859 -5.931733 1.557019
H 0.634944 -5.430139 0.780930
H 0.585072 -6.127176 3.553412
H -0.118426 -4.667223 2.818881
H -3.563332 -3.709956 5.173921
C -4.333665 -4.465671 4.959291
O -5.620071 -3.872745 4.753384
H -5.542493 -3.267572 3.982958
H -4.413259 -5.131719 5.823657
H -4.013030 -5.060418 4.090932
H 3.026539 1.461894 4.948122
C 4.071151 1.348805 5.270127
O 4.574968 0.036391 5.011177
H 4.354236 -0.213098 4.089639
H 4.117100 1.509678 6.351637
H 4.674786 2.123553 4.776305
H 1.820276 4.758074 2.362008
C 1.482101 5.235010 1.431026
O 2.568391 5.815735 0.703222
H 3.221050 5.104203 0.523505
H 0.791200 6.043786 1.687002
H 0.936871 4.492123 0.830360

138
Methyl Chain Transfer Transition State with Alkyl Fluorous Thiol (F-BDT) -4178.37926019 Ha
H 1.853806 3.486788 -0.739358
H 0.303865 1.552630 -0.863082
C 1.176072 3.390910 -1.580740
H -1.914506 0.525196 -0.485195
C 0.302485 2.306990 -1.647193
H -4.543818 -3.701780 -2.832756
O -3.278945 -1.785416 -2.871207
H 1.874581 5.198506 -2.525878
C 1.191534 4.355666 -2.590329
C -2.621992 0.762403 -1.286781
H -4.445626 -4.686135 -4.315972
C -3.934240 -4.414071 -3.385093
H -3.057533 1.753543 -1.136912
H -3.396689 -0.001493 -1.339462
C -0.566772 2.186334 -2.745096
H -0.419624 -1.015837 -1.948043
H -3.791072 -5.319296 -2.786949
C -2.421749 -2.499347 -3.419635
P -1.688712 0.765834 -2.827596
C 0.330817 4.233232 -3.681935
N -2.634445 -3.813062 -3.678037
C -0.631605 -0.714788 -2.980661
C -0.546654 3.150905 -3.762920
C -1.098712 -1.886267 -3.847815
H -2.622930 -4.511037 -6.360158
H 0.338760 4.977987 -4.472958
H 0.309303 -0.340899 -3.396682
C -1.668845 -4.678665 -4.376076
C -1.654452 -4.451309 -5.862181
C -2.769877 0.988271 -4.249785
H -1.208356 3.068800 -4.618301
H -1.976101 -5.707638 -4.159560
H -3.293466 1.942400 -4.154316
H -1.211154 -1.571868 -4.892632
H -3.486434 0.166881 -4.259591
H -0.672571 -4.552237 -3.944540
C -0.552329 -4.191103 -6.566135
H -2.179147 0.979017 -5.168923
H -0.585337 -4.046719 -7.643321
H 0.422280 -4.117523 -6.085563
H -0.294292 -2.623029 -3.840765
H -4.235000 -3.095600 -0.147300
H -1.869800 -2.656900 -0.967600
H 5.766600 6.322300 0.365200
H 3.477300 1.380700 -0.955000
O 0.075300 -0.399200 0.115600
H -5.831700 0.784600 3.503100
H 8.615000 7.145500 -0.321400
C -3.774200 -3.625200 0.699100
H 6.951000 5.263700 -0.406400
C -1.441901 -3.351000 -0.240999
N 8.182100 7.482200 0.537800
S -5.013900 -1.839700 2.426100
S 4.707400 3.575700 0.424000
H -2.771800 -5.031300 -0.597900
H -1.339400 0.982200 1.743000
C 6.574700 5.607800 0.566900
H 2.334400 0.173600 -0.380500
H 1.465100 -2.100600 -1.065900
C 3.267700 0.686900 -0.129100
C -2.503100 -4.347401 0.216699
S 0.072800 -4.109500 -0.891700
H -6.109600 2.631400 5.199200
H -2.819400 -1.818000 1.464400
H 2.189700 2.154800 1.038200
H -4.502300 -4.371600 1.048500
C -3.479300 -2.623301 1.819700
C -5.324100 0.194600 4.278900
H -3.521400 -0.079400 3.101400
H 8.930500 7.941300 1.054200
H -1.097100 -2.761300 0.609000
C -0.544000 0.778900 2.472600
C 1.400300 -2.863600 -0.286900
C 0.392300 -1.067300 1.141200
C -4.262400 -0.689700 3.631500
C 7.700700 6.323500 1.313700
C 3.045500 1.477700 1.163000
H 4.451800 -0.874500 -1.023700
H 0.267100 1.503800 2.289600
C 6.033300 4.418100 1.356500
N -5.753900 1.996600 5.913000
C 4.422200 -0.319500 -0.079300
H -6.087500 -0.426100 4.765000
H -3.902600 1.717900 4.836500
C -4.713700 1.140400 5.313800
C 4.250900 2.284401 1.641101
N -0.063900 -0.606800 2.380100
C 1.246000 -2.232203 1.051408
H 7.323600 6.695100 2.275100
H -2.095599 -4.963799 1.028802
H -0.942300 0.940400 3.480200
H 5.379300 0.208200 0.012000
H 2.302800 -3.484400 -0.315300
H 5.621600 4.749100 2.317100
H -5.327800 2.594800 6.618400
H -2.978500 -3.113200 2.671600
H 8.498800 5.596100 1.541700
H 2.780900 0.774000 1.960500
H 6.829100 3.691700 1.557900
H 4.021400 2.787400 2.587000
H -3.735100 -1.281000 4.390200
H 2.765900 -1.761792 1.236584
H 5.117200 1.633600 1.801199
H -4.255200 0.552000 6.118600
S 4.333300 -1.507403 1.322208
H 1.267600 -2.911701 1.901399
C 0.218001 -1.323600 3.625001
H -0.500600 -0.959700 4.374500
H 0.009197 -2.392500 3.484900
C 1.620900 -1.131000 4.140500
H 1.957100 -0.094700 4.214301
C 2.454201 -2.121201 4.474598
H 2.159100 -3.168300 4.390100
H 3.464999 -1.920399 4.822301
H -0.940340 -6.239689 2.615987
C -0.039440 -5.632412 2.793640
O 0.942896 -5.821938 1.776648
H 0.627521 -5.379009 0.955518
H 0.404580 -5.941110 3.745235
H -0.341904 -4.578840 2.880176
H -3.377150 -4.107455 4.948832
C -4.198810 -4.802013 4.717739
O -5.467147 -4.139818 4.697609
H -5.435198 -3.465871 3.983302
H -4.237093 -5.563437 5.502445
H -3.981019 -5.300259 3.761345
H 4.100675 0.713720 4.626794
C 5.194017 0.650607 4.702699
O 5.705193 -0.518864 4.061721
H 5.205201 -0.664544 3.222793
H 5.465919 0.599055 5.762371
H 5.624204 1.570393 4.279035
H 1.956991 4.371959 2.906040
C 1.463414 4.943970 2.107588
O 2.400519 5.694616 1.330515
H 3.072566 5.064616 0.985754
H 0.770959 5.656658 2.565507
H 0.879590 4.247915 1.486388

138
Methyl Chain Transfer End / Product Decomplexation Start with Alkyl Fluorous Thiol (F-BDT) -4178.40863964 Ha
H 1.834108 3.490622 -0.416458
H 0.172960 1.661860 -0.356690
C 1.053262 3.447129 -1.170362
H -1.962960 0.817130 0.327220
C 0.111630 2.421940 -1.131300
H -5.269530 -3.221240 -1.801390
O -3.797710 -1.451420 -1.822780
H 1.752830 5.200310 -2.210510
C 1.009770 4.407300 -2.183150
C -2.776770 1.040670 -0.368510
H -5.311220 -4.313760 -3.210280
C -4.732580 -4.004370 -2.332370
H -3.172560 2.040600 -0.172530
H -3.558390 0.286910 -0.282350
C -0.892970 2.360970 -2.111550
H -0.781060 -0.822500 -1.387480
H -4.601930 -4.871310 -1.676150
C -3.084610 -2.208670 -2.501870
P -2.097370 1.013260 -2.039230
C 0.017350 4.343200 -3.162600
N -3.427620 -3.496810 -2.752690
C -1.155850 -0.514020 -2.369190
C -0.935050 3.323480 -3.129630
C -1.805930 -1.674000 -3.125850
H -3.773790 -4.147610 -5.421810
H -0.019260 5.085970 -3.955200
H -0.285110 -0.182080 -2.944110
C -2.614090 -4.419080 -3.563210
C -2.752530 -4.171100 -5.039050
C -3.375450 1.317380 -3.268720
H -1.700920 3.286050 -3.897190
H -2.970150 -5.426330 -3.320240
H -3.821570 2.298420 -3.087360
H -2.052350 -1.374040 -4.151390
H -4.131470 0.537630 -3.171110
H -1.569490 -4.373610 -3.244810
C -1.722260 -3.984160 -5.864560
H -2.938610 1.289840 -4.270250
H -1.868690 -3.818300 -6.929470
H -0.696070 -3.992600 -5.499630
H -6.115590 1.039090 4.074470
H -6.553210 2.804040 5.841380
H -6.387720 -0.226160 5.277030
H -1.833260 -2.368380 -0.067989
S -5.171670 -1.494420 2.933810
C -5.624360 0.438620 4.852680
N -6.207040 2.146280 6.539080
H -2.393509 -4.828840 1.659390
C -2.682400 -4.126751 0.867300
H -4.724450 -4.017370 1.557590
C -1.501810 -3.215841 0.536539
C -3.919810 -3.320970 1.292380
H -5.841060 2.723630 7.294190
C -5.102760 1.366540 5.950280
C -4.504580 -0.389380 4.228170
H -1.048140 -2.454520 -3.220610
H -1.068510 -2.817600 1.455770
C -3.646040 -2.382280 2.466990
S -0.200800 -4.128310 -0.356400
H -4.301720 2.002130 5.533840
H -3.748870 0.261960 3.773210
H -4.649740 0.766400 6.749340
H -4.011240 -1.007150 4.987540
H -2.893630 -1.634390 2.198900
H -3.279040 -2.938830 3.337390
H 1.987210 -3.439940 -0.895690
C 1.149289 -2.898280 -0.445230
H 0.871580 -2.099880 -1.134950
C 1.606173 -2.317621 0.887779
H 1.641208 -3.106909 1.643221
O 0.103720 -0.458120 0.571770
C 0.792709 -1.128320 1.360080
H 4.310180 -2.319520 3.028810
C 4.274200 -1.264900 3.293140
H 5.212720 -0.716730 3.261160
N 0.840400 -0.790580 2.679800
C 3.126630 -0.667080 3.614110
H 1.925220 -2.432820 3.434990
C 1.796010 -1.368960 3.639931
H 3.110310 0.398050 3.845080
H -0.898760 0.391440 2.709450
C 0.122886 0.415405 3.094117
H 1.336260 -1.284910 4.631600
H 0.097820 0.449550 4.184740
H 0.608956 1.322983 2.715681
H -4.270460 -2.731350 0.438150
H -2.944100 -4.729490 -0.010800
H 8.879480 4.948910 -0.707270
C 8.103900 5.731820 -0.639420
H 2.648029 -1.979089 0.738820
S 4.863550 -1.926070 -0.756660
H 4.005280 -0.818460 -2.753860
H 5.206140 0.175600 -1.944220
H 7.178100 3.103210 -0.370350
C 6.754220 5.127440 -1.028290
C 4.337310 -0.472960 -1.765870
H 8.069670 6.056640 0.408410
C 6.427890 3.885430 -0.202770
H 5.651610 1.098471 0.105130
S 4.793450 3.213370 -0.665720
H 6.418310 4.123340 0.867920
C 3.211210 0.370870 -1.155870
H 2.999730 1.212610 -1.832940
C 4.788829 1.712399 0.385380
H 2.291870 -0.222780 -1.107160
C 3.504550 0.900040 0.248790
H 4.927217 2.033000 1.422952
H 3.617851 0.047532 0.924818
H 2.651200 1.485081 0.612321
H 8.547320 6.606830 -2.433540
H 9.297820 7.304820 -1.179000
N 8.405070 6.911560 -1.471380
H 6.770950 4.864090 -2.095090
H 5.970570 5.884790 -0.896280
H -1.083980 -5.342425 3.516925
C -0.111651 -4.831978 3.568050
O 0.804662 -5.331011 2.589021
H 0.464873 -5.100043 1.698359
H 0.328542 -5.019556 4.551433
H -0.276358 -3.749892 3.465463
H -4.103440 -3.705007 5.696016
C -4.874384 -4.409506 5.350692
O -6.118227 -3.751047 5.087329
H -5.947059 -3.078359 4.391865
H -5.051795 -5.143586 6.142318
H -4.496667 -4.939828 4.463684
H 7.010173 -1.039679 1.761540
C 7.747491 -0.439745 1.212533
O 7.660316 -0.684235 -0.189158
H 6.751451 -1.085431 -0.365466
H 8.751677 -0.704417 1.569609
H 7.568079 0.621185 1.448971
H 3.563313 3.451266 2.952099
C 2.750875 4.051059 2.517456
O 3.236275 4.995927 1.560005
H 3.673112 4.491020 0.836132
H 2.265129 4.614688 3.319315
H 2.008327 3.367762 2.078595

79
Methyl Product Decomplexation End Complex 1 with Alkyl Fluorous Thiol (F-BDT) -2415.58948889 Ha
H 3.689876 3.093753 -8.086612
H 2.317555 1.445525 -9.281885
C 2.781715 3.420341 -8.585342
H -1.545683 1.231377 -8.770243
C 2.008758 2.488358 -9.277720
H -3.681692 -2.066814 -10.432999
O -2.408039 -0.755535 -11.839018
H 2.993507 5.478244 -7.981290
C 2.387972 4.757698 -8.524177
C -1.774790 1.625917 -9.760638
H -3.100183 -3.713020 -10.067901
C -2.941049 -2.644763 -9.883800
H -2.182335 2.635667 -9.664157
H -2.494772 0.981463 -10.267768
C 0.827348 2.902598 -9.909626
H 0.846385 -0.213379 -9.846800
H -3.047968 -2.454502 -8.809833
C -1.445787 -1.331743 -11.300251
P -0.260138 1.725412 -10.734810
C 1.211192 5.170874 -9.154480
N -1.601237 -2.256163 -10.320516
C 0.615765 0.147811 -10.863900
C 0.429008 4.248165 -9.844732
C -0.031578 -0.954967 -11.722380
H -0.825314 -4.794618 -11.017429
H 0.898241 6.209830 -9.104368
H 1.580660 0.410019 -11.313194
C -0.489279 -3.027253 -9.729683
C -0.038376 -4.160716 -10.606931
C -0.685504 2.331191 -12.376746
H -0.489705 4.578463 -10.321440
H -0.871540 -3.424337 -8.783085
H -1.131787 3.325481 -12.298200
H -0.102384 -0.624938 -12.761052
H -1.406158 1.640092 -12.821419
H 0.346195 -2.373603 -9.457725
C 1.242254 -4.416250 -10.880169
H 0.220426 2.377730 -12.985906
H 1.535659 -5.258333 -11.502363
H 2.039050 -3.793040 -10.477040
H 0.641364 -1.814587 -11.697451
H 0.486117 1.582962 -0.136495
C -0.612603 1.516082 -0.054948
S 2.016990 -0.965049 -7.781663
H 0.615800 0.994845 -7.700701
H 0.999624 0.462393 -6.090410
H 0.470407 0.347643 -2.358208
C -1.207059 1.395751 -1.458576
C 0.694505 0.096978 -7.076805
H -0.835524 0.605148 0.515101
C -0.609285 0.217998 -2.224622
H 0.664834 -1.041006 -4.516884
S -1.370728 0.076679 -3.880024
H -0.779185 -0.722619 -1.688647
C -0.693847 -0.540281 -6.979118
H -1.416443 0.246617 -6.713475
C -0.392212 -1.322530 -4.547611
H -0.991909 -0.915770 -7.964367
C -0.818744 -1.684359 -5.968853
H -0.538266 -2.175174 -3.876464
H -0.190812 -2.521029 -6.293638
H -1.855287 -2.044791 -5.958606
H -0.919885 3.521405 0.202620
H -0.809023 2.706749 1.599242
N -1.206838 2.658508 0.663084
H -1.018342 2.325807 -2.011227
H -2.295361 1.280617 -1.379960
H -1.708855 3.296364 -6.054338
O -0.024961 2.938648 -4.844757
C -0.615621 3.412341 -6.058687
H -0.385567 2.043804 -4.662023
H -0.376072 4.476233 -6.148114
H -0.208602 2.895270 -6.937823
H 1.732140 -3.502464 -4.815009
O 1.876875 -3.967092 -6.860748
C 2.424979 -3.949421 -5.544921
H 1.825805 -3.013621 -7.162330
H 2.620507 -4.984660 -5.243901
H 3.370688 -3.388355 -5.502695

59
Methyl Product Decomplexation End Complex 2 with Alkyl Fluorous Thiol (F-BDT) -1762.80804135 Ha
H -0.680046 1.344574 13.555371
H 0.605196 1.885339 15.640570
H -2.193175 1.338500 14.454471
H -0.519584 0.832396 7.953586
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H -0.641434 -3.415428 9.094754
H 0.026902 -5.187664 11.228582
H 1.193749 -4.181020 10.338186


160
Butyl Initation Proton Transfer Start -4715.04855782 Ha
H 3.584370 4.336790 -2.505280
H 1.300660 3.415140 -2.480790
C 3.430650 3.279640 -2.702710
H -0.633390 2.047100 -1.259930
C 2.137540 2.758230 -2.689621
O -2.554120 -0.927330 -2.818800
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C 4.521960 2.446950 -2.953520
C -0.904070 1.859000 -2.300880
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N 11.173418 1.038907 -0.150164
H 10.057561 0.962329 1.697195
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H -5.784712 2.012251 -3.373081
H -4.614097 1.780942 -2.049578

160
Butyl Initation Proton Transfer Transition State -4715.04708707 Ha
160
Atoms
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C 0.565970 -1.781353 1.650287
H 0.937236 -1.475515 0.678643
C -0.185760 -0.964740 2.399423
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C -0.583737 -0.281460 5.934593
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H -2.728819 1.328102 4.260582
H -1.078597 6.063512 4.442355
C -0.782336 6.090102 3.386660
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C -1.469940 4.976957 2.592868
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C -1.789351 2.477763 2.296780
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H -1.534981 2.588117 1.242654
H -2.879903 2.540405 2.391261
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C 2.985400 1.261724 1.784235
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N 11.081433 1.529459 0.228264
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H -3.391537 1.582880 -0.329068
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H 3.831835 7.295325 0.708971
C 4.360163 7.436718 1.662706
O 3.532143 7.120430 2.785045
H 3.284820 6.175719 2.715024
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H 2.066688 6.227089 -0.689032
C 1.066696 6.265802 -0.231837
O 0.296743 5.103973 -0.542706
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H 1.182041 6.405344 0.851966

160
Butyl Initation Proton Transfer End / Propagation Start -4715.07889481 Ha
H 2.954660 4.656850 -1.608260
H 0.790700 3.512250 -1.846820
C 2.923700 3.653750 -2.022600
H -0.942320 1.740050 -1.006310
C 1.697110 3.003040 -2.154550
O -2.353780 -0.905630 -3.513900
H 5.058390 3.513320 -2.273510
C 4.103370 3.011010 -2.395000
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C 3.255500 0.769860 1.877330
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S 2.769280 0.949820 3.646010
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H 11.994540 -0.693010 -0.404980
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C 5.769881 2.511060 1.789920
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H -3.216035 2.625542 -0.151613
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H -4.364571 3.959462 -0.396397
H -4.870536 2.507291 0.502113
H 2.497165 6.101113 1.037505
C 3.439318 6.665636 1.050961
O 4.108271 6.556564 2.312476
H 4.157480 5.605309 2.531095
H 3.214192 7.723690 0.887106
H 4.072815 6.312074 0.223182
H 6.857032 2.521370 4.854281
C 5.975565 2.389041 5.499424
O 5.074589 3.496705 5.405298
H 4.717057 3.517250 4.497026
H 6.313631 2.330346 6.538521
H 5.483487 1.442077 5.235309

160
Butyl Propagation Transition State -4715.06756678 Ha
H -0.798480 5.764385 -1.502436
H -1.922155 3.576039 -1.418874
C -0.395739 4.932789 -2.073175
H -2.295480 1.164552 -0.546485
C -1.033948 3.693945 -2.029415
O -2.088012 -1.958675 -2.177421
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C 0.763130 5.099813 -2.830251
C -2.671088 1.028701 -1.564304
H -3.329950 1.851191 -1.851328
H -3.203523 0.082357 -1.646824
C -0.509441 2.613071 -2.748414
H -0.113118 -0.293745 -1.059035
C -1.034534 -2.436658 -2.645701
P -1.267003 0.975377 -2.685351
C 1.284333 4.025502 -3.556727
N -0.921300 -3.734335 -2.990510
C 0.034978 -0.182340 -2.138055
C 0.652656 2.785235 -3.518006
C 0.159303 -1.525591 -2.854347
H -0.646936 -4.228753 -5.719503
H 2.187963 4.149554 -4.146913
H 0.974301 0.360201 -2.272138
C 0.254743 -4.266078 -3.702780
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H -2.565865 1.314537 -4.655444
H 0.324481 -1.389922 -3.928870
H -2.307091 -0.425455 -4.332304
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C 1.244609 -3.308212 -5.797051
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H 5.223956 2.634561 0.316044
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H 3.065749 3.944879 -1.420220
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C 0.606400 -1.766900 1.658700
H 0.234900 -0.573200 6.208700
H 0.868200 -1.490000 0.634400
C 0.132400 -0.773400 2.528500
H 0.035800 -1.026100 3.582200
C 0.308600 1.231700 5.107300
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H -3.290979 -2.590219 -1.127931
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C -0.774100 5.099400 2.076900
H -1.569000 2.605000 1.427000
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O -0.653612 -4.748838 3.769801
H -0.878339 -4.225367 2.954472
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H -5.611834 0.351544 -0.482368
C -6.405751 -0.278572 -0.911643
O -5.896901 -1.186172 -1.891800
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H -7.130697 0.374241 -1.408028
H -6.915179 -0.804873 -0.090732
H 4.066405 6.130303 -2.219394
C 4.168105 6.883766 -1.423398
O 3.027144 6.909546 -0.562855
H 2.985298 6.042500 -0.111149
H 4.251479 7.869088 -1.891708
H 5.095758 6.682649 -0.867291
H 6.594017 4.209282 1.965650
C 5.963260 4.079581 2.857998
O 4.801890 4.911909 2.816373
H 4.244000 4.618037 2.068691
H 6.545432 4.372764 3.737124
H 5.700547 3.015947 2.951450

160
Butyl Propagation End / Chain Transfer Start -4715.0661969 Ha
H -0.658540 5.698760 -1.290790
H -1.750190 3.492050 -1.281050
C -0.230840 4.886830 -1.871630
H -2.182250 1.108800 -0.527630
C -0.852240 3.638650 -1.870400
O -1.819050 -2.051130 -2.112690
H 1.431010 6.056870 -2.586120
C 0.942560 5.086310 -2.598040
C -2.503640 0.965330 -1.564730
H -3.159590 1.774240 -1.894570
H -3.011150 0.007380 -1.669740
C -0.299990 2.584430 -2.607520
H 0.049090 -0.246880 -0.883000
C -0.692520 -2.507250 -2.394265
P -1.035240 0.935130 -2.597940
C 1.497980 4.035970 -3.333790
N -0.453240 -3.828730 -2.525780
C 0.254190 -0.181230 -1.958980
C 0.880010 2.788700 -3.341530
C 0.458940 -1.545510 -2.612110
H 0.204810 -4.510500 -5.147870
H 2.419290 4.182300 -3.889540
H 1.183870 0.382370 -2.067510
C 0.825250 -4.360480 -3.033900
C 1.009440 -4.143230 -4.511160
C -1.480020 0.500370 -4.290750
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H 0.813640 -5.432910 -2.817970
H -2.202970 1.232960 -4.657970
H 0.636660 -1.448960 -3.689070
H -1.923610 -0.497580 -4.296900
H 1.662420 -3.932810 -2.474150
C 2.075370 -3.550640 -5.050430
H -0.589880 0.517990 -4.924470
H 2.176680 -3.432700 -6.126450
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N -3.604890 1.659620 7.610000
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O -4.067344 -4.699620 1.381703
C -2.457450 -1.880280 1.107330
C -4.534020 -3.369800 1.666780
H -3.068120 1.772270 8.468010
C -3.451300 0.277930 7.120120
C -4.030470 -1.318840 5.247400
H 1.384590 -1.961530 -2.204340
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H -4.751500 -3.922910 3.731800
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H 0.563210 -1.572380 0.639450
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H 0.002180 -1.142730 3.636540
O -0.465240 0.739120 0.930900
C -0.439910 0.377980 2.171390
H 0.360640 -0.692850 6.315370
C 0.949760 0.182830 6.043440
H 1.931250 0.278130 6.502150
N -0.897720 1.306220 3.110780
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C -1.542760 -4.781290 -2.266760
H -1.932110 -5.390950 -4.303480
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H -1.076110 -5.731210 -1.990280
H -2.091860 -4.423180 -1.394410
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C 0.465310 6.139830 2.531070
H -0.193880 3.909990 4.085430
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C -0.583440 5.052620 2.289010
C -0.257880 3.739290 3.001720
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C -1.290550 2.645840 2.697490
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H -0.655800 4.852990 1.211970
H -1.464050 2.608710 1.620670
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H -5.617230 -3.326050 1.463210
H -4.487009 -1.442069 0.732940
H 3.915833 0.382072 0.184391
H 2.222280 -0.054120 0.366640
C 2.958500 0.719840 0.590450
C 2.530890 2.016420 -0.114180
H 1.879590 0.126010 2.653820
S 3.088110 0.769440 2.423950
C 3.548210 3.169000 -0.114630
H 0.667322 1.853970 0.603803
O 1.343042 2.573159 0.397068
O 3.633246 3.773894 1.195329
H 2.784540 3.552961 1.625453
H 8.464340 -0.309430 -5.488430
H 9.794130 0.604530 -5.636060
N 8.788950 0.656780 -5.480950
C 8.536890 1.233070 -4.147090
H 8.991150 0.645310 -3.330890
H 6.569450 0.367580 -3.966720
C 7.034740 1.359910 -3.891030
H 8.996650 2.229030 -4.117570
H 6.588560 1.986350 -4.673810
C 6.744320 1.955100 -2.515450
H 7.147900 1.315190 -1.722830
S 4.941080 2.114860 -2.262070
H 7.196560 2.948870 -2.419330
H 2.409250 1.740430 -1.178380
H 5.381030 2.038920 0.121070
C 4.952650 2.781820 -0.559890
H 5.589060 3.672610 -0.546180
H 3.150120 3.921520 -0.813110
H -2.612607 -5.301200 4.866637
C -1.798890 -5.603636 4.189547
O -2.295447 -6.263634 3.022035
H -2.783826 -5.608004 2.484771
H -1.155327 -6.313715 4.718770
H -1.211667 -4.712772 3.926243
H -4.362078 -2.108229 -3.790727
C -5.297083 -1.667243 -3.416798
O -5.936541 -2.510035 -2.456418
H -5.282736 -2.682234 -1.744336
H -5.984104 -1.541768 -4.259421
H -5.071282 -0.672263 -3.003140
H 4.466872 6.029536 -1.348947
C 4.830783 6.570712 -0.462221
O 3.874039 6.561084 0.600223
H 3.758176 5.632213 0.884013
H 5.001388 7.614532 -0.742680
H 5.791461 6.132938 -0.152829
H 7.174846 2.519196 1.786521
C 6.652138 2.426998 2.750783
O 5.816675 3.556885 3.015112
H 5.075321 3.541535 2.377518
H 7.402784 2.379918 3.545930
H 6.079558 1.488396 2.752406

160
Butyl Chain Transfer Transition State -4715.06313763 Ha
H -0.698429 5.763729 -0.952190
H -1.806525 3.567959 -1.035131
C -0.300850 4.987131 -1.598896
H -2.160506 1.148752 -0.352319
C -0.930886 3.744693 -1.649381
O -1.882525 -1.946804 -1.987029
H 1.344818 6.187538 -2.299764
C 0.846750 5.223471 -2.355189
C -2.540637 1.044527 -1.372373
H -3.235840 1.848593 -1.624001
H -3.030490 0.078754 -1.482504
C -0.413213 2.732916 -2.467505
H 0.071726 -0.218223 -0.966378
C -0.828247 -2.377155 -2.500669
P -1.148168 1.085200 -2.506126
C 1.362926 4.218323 -3.177529
N -0.644918 -3.678512 -2.799482
C 0.178470 -0.078901 -2.048394
C 0.736395 2.976188 -3.236687
C 0.294166 -1.403346 -2.800440
H -0.486049 -4.161424 -5.544704
H 2.261075 4.395033 -3.761644
H 1.105091 0.477089 -2.210728
C 0.515905 -4.157816 -3.575569
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C -1.733583 0.742591 -4.177567
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H 0.543073 -5.243120 -3.441870
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H 0.350512 -1.246861 -3.883327
H -2.169545 -0.258820 -4.207732
H 1.442346 -3.760600 -3.151561
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H 2.265580 -2.810320 -5.225399
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C -2.867336 -4.654021 -3.466917
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H -2.065743 -4.413158 -1.464770
H 2.166200 -0.100200 6.442900
C 1.171100 -0.184800 6.013800
H 0.589300 -1.065500 6.282900
C 0.686200 0.741100 5.183500
H 1.068900 -2.954300 1.790600
S 3.004800 0.627600 2.357200
H 0.214700 -1.401400 3.567800
H 1.293900 1.597500 4.900800
H 1.730500 -0.304200 2.517700
H -2.429500 0.323300 6.811100
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H 9.019100 1.228100 -3.353900
H -3.888700 0.022100 7.753900
C 0.323600 -2.188700 1.553800
H -1.138600 -0.296200 4.771700
C -0.694600 0.688100 4.584500
C -3.473700 0.647100 6.953700
H 7.124600 1.689300 -1.745500
H -3.041900 2.202600 8.215200
H 3.971000 0.475300 0.101300
S -1.251900 -3.232300 1.450000
H 5.334700 2.214000 0.096100
C 2.983900 0.721300 0.516000
H -4.470000 -1.741100 5.913500
H -3.055100 -1.259000 4.960700
C 8.546500 1.839800 -4.141900
N -3.586600 2.057000 7.367300
H -1.326900 1.422900 5.096800
H -3.355500 -2.981900 3.409800
C -4.105400 -1.027800 5.166400
H 9.858700 1.363500 -5.639700
H 0.509900 -1.836700 0.536500
H 2.307500 -0.074700 0.202200
C 6.696400 2.353900 -2.504300
H 2.781846 3.340821 1.760353
C -0.325100 0.153600 2.184000
H 8.566700 0.386600 -5.578400
H -4.946200 -3.678700 3.785700
C 4.860500 2.965000 -0.544200
H 8.947500 2.856300 -4.040300
N 8.849700 1.362900 -5.503200
N -0.773900 1.009400 3.163700
O 3.500581 3.778073 1.265578
C -4.424100 -2.932800 3.179000
C -4.253600 0.407000 5.661100
C 7.037600 1.865900 -3.907500
H 7.088500 3.363800 -2.336300
O -4.215945 -4.604003 1.495344
H -3.151700 2.648800 6.660300
H 5.442800 3.890100 -0.485000
H 6.628700 0.856500 -4.052600
H -0.082000 3.505100 4.260200
C 2.500100 2.027700 -0.146100
C 3.438700 3.241500 -0.076500
S 4.887500 2.393900 -2.277400
H 0.739900 3.175800 2.728700
C -2.463400 -1.896100 1.157800
H -2.536700 -1.292700 2.065800
C -0.222700 3.452300 3.171800
H -3.961879 -4.649936 0.555702
O -0.415300 0.525600 0.965700
C -4.634199 -3.243800 1.702600
S -5.031800 -1.263600 3.610900
H -3.893800 1.095600 4.884000
H -5.311600 0.642600 5.829900
C -1.234400 2.355400 2.827800
O 1.263558 2.494315 0.350513
H 0.673055 1.729932 0.589521
H 0.527100 6.018200 4.042400
H 2.419200 1.794700 -1.225500
H 6.566000 2.516100 -4.655200
H -2.046000 -1.255000 0.381700
C -3.878300 -2.295900 0.747600
H -2.182500 2.535400 3.355500
H 1.350300 5.664500 2.513300
C 0.380000 5.914200 2.959800
H 2.990600 4.003100 -0.736000
H -5.707300 -3.162000 1.459500
C -0.649200 4.824700 2.649200
H -1.442400 2.368500 1.757300
O -3.928433 -2.921221 -0.546039
H -3.149159 -2.624258 -1.084522
H -4.444700 -1.351000 0.722900
H -1.623300 5.099700 3.079300
H 0.066000 6.888900 2.567900
H -0.795800 4.759600 1.562200
H -2.963766 -5.111515 5.059415
C -2.134880 -5.486792 4.439881
O -2.607012 -6.185972 3.285073
H -3.049049 -5.542020 2.696501
H -1.551761 -6.195781 5.036165
H -1.492078 -4.639810 4.161600
H -4.621324 -1.656717 -3.583846
C -5.507777 -1.262699 -3.065424
O -6.080193 -2.227243 -2.181200
H -5.367667 -2.515648 -1.569281
H -6.262591 -1.008656 -3.816021
H -5.222198 -0.340576 -2.536620
H 4.140299 6.201134 -1.143366
C 4.433868 6.714958 -0.215321
O 3.435515 6.594732 0.800819
H 3.372020 5.648358 1.039489
H 4.554087 7.780116 -0.435206
H 5.404355 6.316459 0.115371
H 7.099931 2.466402 1.802635
C 6.546221 2.510613 2.753431
O 5.827589 3.740629 2.892388
H 5.049135 3.700237 2.300529
H 7.268261 2.454364 3.574541
H 5.873309 1.643368 2.809197

160
Butyl Chain Transfer End / Product Decomplexation Start -4715.10473825 Ha
H 3.423530 4.129501 -2.764168
H 1.201501 3.296422 -2.095784
C 3.082732 3.162550 -3.123210
H -0.302959 1.765863 -0.546927
C 1.824007 2.694000 -2.748178
O -2.792811 -1.029843 -1.987357
H 4.895685 2.745680 -4.211540
C 3.909117 2.384349 -3.936092
C -0.955027 1.786890 -1.421128
C -4.491730 -3.036803 -2.807353
H -1.103576 2.807007 -1.782738
H -1.916145 1.336934 -1.168257
C 1.389718 1.438218 -3.189094
H -0.254740 -0.932232 -1.088792
C -2.303598 -1.982303 -2.631163
P -0.220421 0.780242 -2.713950
C 3.473277 1.135418 -4.384083
N -3.048702 -3.005734 -3.095862
C -0.020811 -0.944188 -2.156639
C 2.215841 0.661491 -4.014333
C -0.807939 -2.021318 -2.897033
H -3.212362 -3.116954 -5.874614
H 4.114721 0.524439 -5.012667
H 1.043845 -1.163436 -2.234900
C -2.496956 -4.036984 -3.996708
C -2.326457 -3.548737 -5.410169
C -1.268905 0.871220 -4.184137
H 1.892154 -0.317484 -4.358838
H -3.204283 -4.871153 -3.974212
H -1.326258 1.916973 -4.496945
H -0.630226 -1.985822 -3.976495
H -2.266599 0.496560 -3.951027
H -1.548752 -4.410902 -3.600957
C -1.182748 -3.627608 -6.091872
H -0.825821 0.283145 -4.991522
H -1.108699 -3.279740 -7.119190
H -0.283297 -4.047584 -5.643815
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O -5.107793 -0.496201 -0.678151
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C -3.397988 2.099512 5.443133
N -1.689036 2.935506 7.015221
H -4.274985 -0.745966 -1.155551
C -4.778731 -0.103329 0.666393
H -6.272312 -1.905355 0.307060
O -6.504744 -1.740407 1.238994
C -3.461938 -0.705477 1.136627
C -6.026093 -0.411451 1.516309
H -1.056633 2.676726 7.770110
C -2.448219 1.747896 6.588737
C -4.111355 0.861939 4.906695
H -0.416242 -2.992163 -2.573832
H -3.211924 -0.271227 2.107443
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H -3.384596 0.141126 4.514106
H -3.027828 1.387844 7.447445
H -4.689198 0.370272 5.696427
H -5.016974 -1.050207 3.304824
H -6.714797 -0.601641 3.542798
H -1.576878 -3.934362 0.823202
C -1.631731 -2.848001 0.942112
H -1.353363 -2.388514 -0.006040
C -0.674770 -2.410632 2.051877
H -1.009866 -2.810429 3.010854
O -0.494826 -0.238828 1.049062
C -0.480304 -0.903561 2.094674
H 0.952874 -3.645200 4.887714
C 1.725583 -2.941035 4.581969
H 2.730053 -3.333415 4.444532
N -0.331785 -0.302854 3.308740
C 1.448342 -1.655559 4.365800
H -0.659364 -1.804464 4.775860
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H 2.231126 -0.976896 4.032742
C -0.287703 1.164414 3.359693
H 0.090243 -0.312740 5.330223
H -6.807916 0.306794 1.225040
H -4.632826 0.985600 0.695910
H 10.670279 0.966806 -1.297655
C 10.368540 2.015218 -1.464574
H 0.315345 -2.837030 1.841720
S 2.718028 -2.304822 0.367646
H 3.061915 -1.331502 -1.842101
H 4.574058 -1.388262 -0.954321
H 8.348820 0.349099 -0.488837
C 8.861454 2.063625 -1.717922
C 3.506123 -1.167618 -0.854239
H 10.601240 2.564827 -0.543627
C 8.074821 1.405532 -0.587118
H 5.917701 -0.469555 0.442063
S 6.279493 1.503613 -0.920900
H 8.278107 1.903344 0.368134
C 3.325401 0.311062 -0.486119
H 3.656270 0.917164 -1.338787
C 5.666105 0.590768 0.540866
H 1.561840 -0.069471 0.254508
O 1.952096 0.641881 -0.293007
C 4.155628 0.762772 0.731015
H 6.177696 0.984332 1.423574
O 3.758300 0.084989 1.929265
H 3.409121 -0.816011 1.663025
H 3.942293 1.828142 0.888233
H 10.982843 2.092887 -3.414002
H 12.099203 2.630787 -2.369875
N 11.101446 2.655845 -2.572567
H 8.637551 1.553505 -2.664805
H 8.549724 3.109554 -1.833398
C -5.326974 -2.139208 -3.722474
H -4.628320 -2.750487 -1.761730
H -4.812185 -4.077714 -2.903850
C -6.809810 -2.160269 -3.345166
H -5.207331 -2.463872 -4.763690
H -4.945957 -1.113466 -3.662941
C -7.648089 -1.215958 -4.209063
H -6.914154 -1.877900 -2.289451
H -7.191388 -3.186774 -3.434475
H -7.312473 -0.179755 -4.083721
H -8.708279 -1.262478 -3.934934
H -7.562464 -1.474606 -5.271771
C 1.104961 1.767616 3.196755
H -0.716631 1.459468 4.323121
H -0.945811 1.534379 2.569497
C 1.071161 3.296610 3.215278
H 1.537270 1.416287 2.256208
H 1.762453 1.411225 3.998628
C 2.454558 3.911948 2.990449
H 0.662739 3.645006 4.175521
H 0.379494 3.653238 2.438384
H 3.167178 3.556585 3.743916
H 2.420875 5.006577 3.039559
H 2.846999 3.628682 2.006528
H -6.154590 -3.048299 4.762911
C -5.685144 -3.834205 4.151973
O -6.395572 -4.055490 2.930787
H -6.322898 -3.247631 2.384389
H -5.707252 -4.771001 4.717769
H -4.637545 -3.557434 3.965187
H -4.628604 1.262437 -3.614270
C -4.934044 2.047198 -2.905842
O -6.085632 1.664974 -2.153309
H -5.832356 0.877117 -1.624263
H -5.190807 2.944872 -3.476534
H -4.078643 2.282317 -2.255362
H 5.208728 -1.886445 3.388645
C 5.803654 -2.640701 2.856387
O 4.984552 -3.610772 2.204060
H 4.320245 -3.129632 1.638924
H 6.431664 -3.168988 3.582274
H 6.461793 -2.114502 2.147410
H 5.669144 2.408817 3.665650
C 5.781443 1.520739 4.306545
O 4.550960 0.817476 4.459917
H 4.250648 0.556694 3.558746
H 6.104997 1.851196 5.299217
H 6.570140 0.881133 3.880612

90
Butyl Product Decomplexation End Complex 1 -2683.93708894 Ha
H 5.448378 -1.157965 -6.732421
H 3.765666 -1.416648 -8.517536
C 5.706373 -0.887839 -7.752854
H 2.188421 0.418643 -10.102054
C 4.753918 -1.023797 -8.760791
O 0.828809 -1.204424 -13.161759
H 7.725198 -0.307676 -7.263325
C 6.985940 -0.412296 -8.052884
C 2.633084 0.507766 -11.096215
C -1.404105 -1.780906 -11.656295
H 3.170916 1.456145 -11.179415
H 1.851144 0.445680 -11.855624
C 5.088348 -0.679640 -10.081343
H 2.566435 -2.479822 -10.191173
C 0.878094 -2.195937 -12.413971
P 3.819626 -0.820240 -11.350832
C 7.317575 -0.074761 -9.366691
N -0.169337 -2.577426 -11.638129
C 3.086231 -2.472957 -11.162424
C 6.372159 -0.206218 -10.384570
C 2.179206 -2.978521 -12.299945
H -1.143501 -5.036433 -12.465722
H 8.312873 0.290696 -9.603187
H 3.949781 -3.140560 -11.067439
C -0.196002 -3.835587 -10.867959
C -0.351973 -5.066419 -11.717865
C 4.536214 -0.648618 -12.990430
H 6.640182 0.059555 -11.401826
H -1.049353 -3.748331 -10.188286
H 5.024684 0.324530 -13.077839
H 2.688628 -2.892333 -13.262144
H 3.724349 -0.707811 -13.719653
H 0.687209 -3.906992 -10.227904
C 0.399874 -6.160114 -11.582263
H 5.257168 -1.450207 -13.167445
H 0.235586 -7.043338 -12.194495
H 1.202547 -6.209080 -10.847284
H 2.000823 -4.040559 -12.126446
H -2.762808 0.657225 -0.819231
C -3.305267 1.460587 -1.346892
S 1.520781 -2.608681 -7.773914
H 2.068941 -0.328508 -7.095305
H 1.008309 -1.091807 -5.909856
H -1.923247 -0.313132 -3.005686
C -2.625900 1.717754 -2.692603
C 1.189436 -0.973355 -6.982417
H -4.326686 1.097593 -1.517620
C -2.521485 0.443040 -3.526096
H -1.027174 -1.519503 -5.282661
S -1.724339 0.797721 -5.133126
H -3.514787 0.022957 -3.720918
C -0.004637 -0.271971 -7.639251
H -0.031031 0.773698 -7.308998
C -1.730465 -0.889837 -5.836601
H 0.541793 -1.133578 -9.268481
O 0.199813 -0.231330 -9.060719
C -1.381951 -0.890702 -7.327895
H -2.736132 -1.303257 -5.714331
O -1.490155 -2.233632 -7.833551
H -0.559502 -2.615901 -7.829621
H -2.132668 -0.295353 -7.864061
H -2.449735 2.999561 -0.306249
H -3.865479 2.515833 0.316583
N -3.391609 2.707559 -0.564228
H -1.620918 2.125425 -2.517778
H -3.192951 2.480278 -3.241371
C -2.474869 -2.321273 -12.605131
H -1.133426 -0.763929 -11.942396
H -1.783461 -1.755200 -10.629724
C -3.715194 -1.424135 -12.625634
H -2.766428 -3.334363 -12.299605
H -2.052345 -2.399248 -13.615449
C -4.809194 -1.948756 -13.558014
H -3.421238 -0.410832 -12.931978
H -4.111593 -1.335138 -11.604485
H -4.443332 -2.019948 -14.589830
H -5.684999 -1.289766 -13.555789
H -5.138957 -2.949157 -13.251401
H 0.175796 2.832190 -10.196964
C -0.883364 2.749755 -9.910854
O -1.470454 1.537794 -10.389980
H -0.950491 0.803127 -9.999388
H -1.430927 3.585013 -10.358835
H -0.954605 2.834887 -8.815642
H -1.766816 -3.943713 -4.721401
C -1.946718 -4.679917 -5.519915
O -2.898928 -4.206553 -6.475333
H -2.463448 -3.479472 -6.976344
H -2.352602 -5.590037 -5.066514
H -0.981714 -4.920394 -5.989713

70
Butyl Product Decomplexation End Complex 2 -2031.1496278 Ha
H -1.784418 4.578822 13.982493
H -0.930240 5.302465 16.235710
H -3.429141 4.827760 14.565938
O -3.115878 2.006543 7.590852
H -0.707710 2.123649 8.806167
S -3.340994 3.319510 11.958330
C -2.619075 4.091636 14.504530
N -1.756836 4.897785 16.673069
H -2.841188 1.097185 7.369157
C -2.841824 2.182889 8.993615
H -4.776187 0.301469 8.608588
O -4.355568 0.310735 9.480076
C -1.482545 1.599446 9.370050
C -4.040488 1.673163 9.819558
H -1.458717 4.614944 17.604640
C -2.169791 3.705082 15.914115
C -3.077891 2.872491 13.709265
H -1.294801 1.775277 10.429148
C -3.810753 1.674074 11.327677
S -1.339147 -0.183526 8.964989
H -1.372749 2.945652 15.837116
H -2.320097 2.081775 13.748134
H -3.004257 3.234815 16.449002
H -4.010110 2.465836 14.114964
H -3.015899 0.962376 11.573354
H -4.727958 1.348317 11.826342
H 0.565065 -1.271349 8.120237
C 0.460629 -0.336223 8.678400
H 0.787400 0.481703 8.029843
C 1.320993 -0.406224 9.947888
H 0.971015 -1.211034 10.593046
O 2.071889 1.849240 10.115185
C 1.415438 0.942646 10.650458
H -0.236908 -2.665153 12.411546
C 0.478518 -2.253393 13.121690
H 1.030645 -2.963240 13.732381
N 0.753059 1.120763 11.828644
C 0.666311 -0.938148 13.238667
H -0.711812 -0.393705 11.681516
C -0.095745 0.087015 12.445923
H 1.395428 -0.548604 13.947747
C 0.765456 2.436690 12.479277
H -0.782336 0.618293 13.114390
H -4.899425 2.312529 9.576821
H -2.776041 3.266217 9.146385
H 2.344530 -0.653862 9.642403
C 1.333428 2.421019 13.898662
H -0.264704 2.821472 12.489282
H 1.355032 3.099540 11.845621
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172
Hexyl Initiation Proton Transfer Start -4872.25290208 Ha
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172
Hexyl Initiation Proton Transfer Transition State -4872.24709525 Ha
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172
Hexyl Initiation Proton Transfer End / Propagation Start -4872.28675472 Ha
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172
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172
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H 5.371763 2.251675 4.533090

172
Hexyl Chain Transfer Transition State -4872.27435296 Ha
H 1.982175 5.414306 -0.906842
H 0.089576 3.849499 -1.003550
C 2.077753 4.495921 -1.477397
H -1.232176 1.761864 -0.252704
C 1.001891 3.612386 -1.538962
O -2.194853 -1.156244 -2.037977
H 4.114831 4.879815 -2.065529
C 3.272980 4.195763 -2.130362
C -1.569058 1.805964 -1.292331
H -1.844853 2.823183 -1.579391
H -2.417366 1.138072 -1.430150
C 1.118251 2.423573 -2.269360
H 0.199750 -0.436925 -0.741995
C -1.380501 -2.017714 -2.432736
P -0.233158 1.230417 -2.347217
C 3.390948 3.012711 -2.864066
N -1.749843 -3.274715 -2.746943
C 0.455521 -0.368303 -1.806314
C 2.317370 2.129124 -2.938020
C 0.078779 -1.632914 -2.575551
H -1.460537 -3.878703 -5.458222
H 4.322200 2.769312 -3.365716
H 1.539238 -0.245242 -1.869573
C -0.826838 -4.241121 -3.373125
C -0.574595 -3.953018 -4.828186
C -0.811589 1.135885 -4.054005
H 2.422669 1.209738 -3.508327
H -1.296419 -5.223181 -3.263998
H -1.159423 2.126942 -4.356144
H 0.317592 -1.541243 -3.641006
H -1.630985 0.416960 -4.119769
H 0.115251 -4.274206 -2.818859
C 0.640404 -3.797887 -5.355447
H 0.010148 0.827090 -4.705002
H 0.779367 -3.609238 -6.417100
H 1.536743 -3.858987 -4.739923
H 0.719383 -2.439643 -2.207017
C -6.449605 -3.005967 -4.616535
H -3.876942 -2.132007 -3.935274
H -5.812818 -2.879172 -2.559440
C -5.535267 -3.434178 -3.465992
C -4.051670 -3.199070 -3.756865
C -3.162876 -3.659638 -2.598629
H -3.762609 -3.728365 -4.673606
H -5.702138 -4.498149 -3.243913
H -3.189493 -4.748681 -2.506677
H -3.517974 -3.246839 -1.652371
C -7.938157 -3.178162 -4.301473
H -6.197033 -3.584611 -5.517282
H -6.253394 -1.951843 -4.860076
C -8.854164 -2.774433 -5.460216
H -8.184163 -2.578004 -3.414006
H -8.130497 -4.225524 -4.028281
H -8.680965 -1.730372 -5.750444
H -9.911032 -2.875119 -5.186553
H -8.677560 -3.400130 -6.344880
H 10.397900 -1.960400 -5.018700
H 8.824800 -2.308600 -5.197200
H 9.353600 -2.117700 -2.833400
N 9.464700 -1.565600 -4.918800
C 9.225700 -1.247200 -3.499900
H 7.081800 -1.422600 -3.649900
H 9.963300 -0.496200 -3.189200
C 7.820100 -0.683600 -3.308800
H 7.638400 -1.223700 -1.214700
H -0.222200 -3.443500 1.798000
C 7.551799 -0.334801 -1.850001
H 4.074699 -1.428501 0.465699
C -0.558500 -2.425899 1.571100
S -2.412200 -2.692900 1.277100
H 7.697600 0.208300 -3.936400
H -0.133100 -2.137200 0.608600
S 2.993401 -1.108506 2.600190
H 2.331100 -1.319500 0.290200
C 3.194200 -0.863397 0.783904
H 8.266400 0.414800 -1.490600
H 6.003500 -0.368399 0.644000
S 5.869300 0.341301 -1.666800
H 1.479199 -1.356597 2.640212
C -0.190400 -1.466901 2.648095
O -5.669305 -2.708769 1.029357
H 1.847700 -1.614799 6.533501
H -5.394030 -2.751330 0.095270
H -0.439800 -1.789700 3.655800
C 5.895104 0.597699 0.140198
H 0.009100 -1.802200 6.353600
C 0.912800 -1.236703 6.126196
C 3.329806 0.584898 0.279992
H 6.770301 1.211303 0.380505
H 3.345400 0.500899 -0.824699
C -2.935700 -0.949400 1.097800
H -4.382400 -1.807800 3.162000
H -3.675503 -1.183093 -1.227116
O -4.551234 -1.103899 -0.767128
C 4.638153 1.309689 0.633010
C -5.506898 -1.327800 1.397500
C 0.870499 -0.138592 5.371008
C -0.229099 -0.071399 2.368900
C -5.312100 -1.290100 2.907600
H -6.144900 -1.807300 3.393600
H -2.233200 -0.472600 0.414900
C -4.353701 -0.687900 0.595900
O -0.080701 0.373400 1.178998
O 4.785980 1.512344 2.050479
H 4.026670 1.085710 2.490897
H -2.825500 -0.448500 2.063800
H 1.786701 0.396294 5.127195
H -1.224300 -0.262700 4.938800
H 1.441736 0.952947 0.862548
O 2.287233 1.444048 0.678436
C -0.397300 0.442701 4.799300
H -3.457500 -0.543600 4.865100
H -6.427600 -0.781900 1.130900
N -0.317601 0.845399 3.401199
H 4.575903 2.294600 0.145499
H -4.977700 -0.463600 5.778200
C -4.318600 0.092400 5.102000
H -4.483100 0.403200 0.669900
H -2.337300 0.437000 6.911500
S -5.203300 0.423100 3.537300
H 1.955098 2.127098 2.983300
H -0.650200 1.347700 5.365700
C -0.171702 2.269102 3.123001
C -3.137200 1.181000 7.059100
H -3.832800 0.753500 7.791600
C 1.226608 2.824904 3.405499
C -3.864300 1.404900 5.733400
H -0.404000 2.409500 2.066400
H 1.404693 2.879597 4.488601
H -3.196700 1.927700 5.034300
H 3.542700 3.965500 2.468800
H -0.927000 2.813300 3.707600
N -2.638700 2.461200 7.593000
H -2.142100 2.289500 8.465200
C 1.429299 4.195600 2.763500
H -4.726200 2.062300 5.903100
H 1.183100 4.114200 1.695600
C 2.860400 4.715700 2.892200
H -1.940499 2.838900 6.953199
H 3.124500 4.814300 3.956200
H 5.204999 5.807402 1.791699
H 0.725800 4.924400 3.194600
C 3.081300 6.057800 2.191200
C 4.532201 6.537599 2.259201
H 2.777000 5.964100 1.139300
H 4.854100 6.666300 3.300300
H 2.418300 6.815200 2.633700
H 4.665500 7.496400 1.744400
H -5.051437 -4.094591 4.516230
C -4.391034 -4.705619 3.882053
O -4.993801 -5.006927 2.620631
H -5.081374 -4.173282 2.116563
H -4.205182 -5.656458 4.391678
H -3.436777 -4.175442 3.754565
H -4.720187 0.065529 -3.992955
C -5.171015 0.917055 -3.463133
O -6.091355 0.493617 -2.457264
H -5.599747 -0.093235 -1.841782
H -5.724977 1.520381 -4.189083
H -4.361175 1.535419 -3.046363
H 7.093979 3.249752 4.621063
C 6.698220 3.989132 3.908228
O 6.702191 3.490341 2.569248
H 5.983781 2.830103 2.487136
H 7.341518 4.874408 3.934377
H 5.691087 4.284369 4.230484
H 3.836193 1.596004 5.311677
C 4.769145 1.036481 5.474202
O 4.558389 -0.378729 5.439142
H 4.183749 -0.596781 4.564141
H 5.152936 1.284344 6.468053
H 5.503390 1.354593 4.723286

172
Hexyl Chain Transfer End / Product Decomplexation Start -4872.3177394 Ha
H 3.324015 4.343257 -1.666469
H 1.203569 3.154378 -1.263597
C 3.102115 3.437653 -2.223338
H -0.327765 1.394633 -0.185958
C 1.898787 2.770697 -2.001070
O -2.232136 -1.469155 -1.840176
H 4.969305 3.448764 -3.299047
C 4.025114 2.935802 -3.142425
C -0.870402 1.464947 -1.129659
H -1.063473 2.504076 -1.404688
H -1.810462 0.919590 -1.043028
C 1.615925 1.592976 -2.703380
H 0.314565 -1.139238 -0.905986
C -1.620699 -2.353335 -2.477467
P 0.094371 0.668792 -2.417048
C 3.742638 1.764198 -3.848353
N -2.217077 -3.484862 -2.905505
C 0.517804 -1.052401 -1.976567
C 2.541094 1.091980 -3.631620
C -0.142310 -2.174669 -2.774686
H -2.420076 -3.602370 -5.682465
H 4.461880 1.365699 -4.557950
H 1.599905 -1.120626 -2.100359
C -1.553210 -4.429262 -3.825813
C -1.475708 -3.914610 -5.237812
C -0.847836 0.712154 -3.958293
H 2.337156 0.173069 -4.175668
H -2.146779 -5.347832 -3.797235
H -1.065115 1.756380 -4.196676
H -0.005818 -2.041684 -3.853029
H -1.778721 0.156497 -3.834573
H -0.556240 -4.680754 -3.453261
C -0.344231 -3.833890 -5.939172
H -0.257751 0.276331 -4.768132
H -0.335895 -3.473102 -6.964676
H 0.610780 -4.132944 -5.509643
H -3.022014 2.910757 4.301923
H -1.532497 3.995208 5.965968
H -4.450667 3.184415 5.297477
O -4.663753 -1.109119 -0.692780
H -2.300387 -0.790829 0.535724
S -5.157977 1.279727 3.193142
C -3.618917 2.491262 5.123273
N -2.183773 3.727567 6.703043
H -3.793017 -1.310622 -1.122356
C -4.419413 -0.541834 0.604625
H -5.811656 -2.461133 0.432332
O -6.099616 -2.170760 1.316125
C -3.114585 -1.034182 1.216185
C -5.699353 -0.791566 1.419250
H -1.621165 3.652597 7.548373
C -2.758916 2.409777 6.384918
C -4.152168 1.121908 4.711598
H 0.388355 -3.100866 -2.531060
H -2.938515 -0.480747 2.141583
C -5.558562 -0.481362 2.904397
S -3.008227 -2.835184 1.529809
H -1.992453 1.626883 6.250946
H -3.325685 0.432453 4.503475
H -3.380818 2.095455 7.231904
H -4.769865 0.688300 5.505181
H -4.752770 -1.086671 3.328152
H -6.488934 -0.739997 3.417664
H -1.092336 -4.184725 1.473183
C -1.199043 -3.096373 1.436567
H -0.846810 -2.750745 0.462444
C -0.373054 -2.463706 2.560232
H -0.779154 -2.753015 3.530922
O -0.136337 -0.467278 1.267122
C -0.263347 -0.958356 2.397714
H 0.836598 -3.024097 5.938143
C 1.606140 -2.332988 5.596852
H 2.640903 -2.645645 5.713374
N -0.360253 -0.163618 3.500139
C 1.292689 -1.158316 5.051038
H -0.839035 -1.437342 5.130669
C -0.114850 -0.661019 4.863632
H 2.076971 -0.494994 4.689613
H -0.298642 0.186239 5.532753
C -7.070568 -2.451812 -3.901178
H -4.390098 -1.958149 -3.523850
H -6.164677 -2.925395 -2.006677
C -6.066837 -3.237073 -3.055020
C -4.618599 -3.029767 -3.501019
C -3.628601 -3.728392 -2.566941
H -4.487612 -3.404508 -4.523718
H -6.311608 -4.308394 -3.087395
H -3.779069 -4.811310 -2.595252
H -3.783822 -3.405385 -1.534564
C 2.310156 3.940914 2.319304
H 1.463542 1.997428 4.166654
H 0.311321 4.001353 3.160356
C 0.926809 3.328976 2.543684
C 0.995489 1.937952 3.175925
C -0.384698 1.289576 3.290313
H 1.637767 1.304247 2.560338
H 0.414255 3.245026 1.574092
H -0.949771 1.467931 2.372313
H -0.949746 1.724621 4.120219
H -6.493319 -0.165758 0.983329
H -4.309393 0.548301 0.509572
H 4.915389 -1.573886 -0.177197
H 3.295527 -1.845822 -0.808560
C 3.856780 -1.348847 -0.009183
C 3.638091 0.161681 -0.139452
H 0.655471 -2.845835 2.496339
S 3.302523 -2.020448 1.621616
C 4.517634 1.019066 0.794256
H 1.901848 -0.073603 0.729517
O 2.266397 0.508149 0.033739
O 4.162360 0.837301 2.169306
H 3.894423 -0.123690 2.272969
H 11.141646 0.406537 -3.824485
H 12.385783 1.059905 -3.017937
N 11.384273 1.155046 -3.176519
C 10.671520 0.932603 -1.904483
H 10.871361 -0.060626 -1.466753
H 8.815362 0.377807 -2.852243
C 9.163467 1.095944 -2.097118
H 11.029422 1.677602 -1.182565
H 8.958226 2.100392 -2.488815
C 8.397940 0.876530 -0.794487
H 8.564246 -0.137321 -0.412994
S 6.603825 1.102571 -1.064195
H 8.725416 1.588724 -0.028121
H 3.892682 0.454360 -1.167155
H 6.267650 -0.255625 0.916326
C 6.022120 0.774283 0.638842
H 6.555553 1.449356 1.316052
H 4.303840 2.068711 0.553628
C -8.517459 -2.613791 -3.428344
H -6.992266 -2.768390 -4.951805
H -6.801225 -1.386606 -3.872996
C -9.513102 -1.804573 -4.262850
H -8.585215 -2.305678 -2.375046
H -8.791429 -3.678105 -3.455954
H -9.276807 -0.733764 -4.222870
H -10.540134 -1.936114 -3.902661
H -9.483759 -2.112237 -5.315739
C 2.287677 5.243746 1.518316
H 2.928631 3.205349 1.793206
H 2.801966 4.110707 3.287605
C 3.689486 5.797439 1.250851
H 1.687561 5.995670 2.050629
H 1.775613 5.066022 0.561392
H 4.210153 6.017997 2.191048
H 3.654100 6.720038 0.659735
H 4.298440 5.068652 0.700794
H -5.704341 -2.879288 5.040158
C -5.240030 -3.748328 4.549866
O -5.971316 -4.160930 3.391863
H -5.904404 -3.454935 2.718922
H -5.244291 -4.585563 5.254829
H -4.198597 -3.498871 4.301571
H -4.281857 0.457815 -3.737949
C -4.691782 1.258741 -3.104289
O -5.823899 0.816322 -2.356016
H -5.509973 0.099240 -1.763043
H -5.018681 2.077530 -3.752442
H -3.889103 1.633027 -2.451377
H 4.483506 0.579801 5.472133
C 4.500745 1.679064 5.422589
O 5.260609 2.148868 4.311518
H 4.882100 1.723415 3.506108
H 4.969909 2.057515 6.337021
H 3.461354 2.040009 5.390575
H 5.588358 -1.799756 4.609236
C 6.350408 -1.558808 3.851383
O 6.241712 -2.402177 2.704973
H 5.309362 -2.296816 2.357841
H 7.339661 -1.718653 4.294350
H 6.248441 -0.496086 3.591377

96
Hexyl Product Decomplexation End Complex 1 -2762.54472796 Ha
H 3.804308 -1.690356 -7.069779
H 2.156372 -2.437676 -8.741426
C 3.885940 -1.336040 -8.093800
H -0.050739 -0.835984 -10.383116
C 2.953859 -1.756900 -9.040790
O -0.809028 -2.815662 -13.602618
H 5.642553 -0.143119 -7.717062
C 4.917414 -0.467438 -8.458560
C 0.386482 -0.701500 -11.376672
C -3.073492 -3.076471 -12.023294
H 0.734958 0.328421 -11.491675
H -0.354820 -0.931024 -12.144935
C 3.055909 -1.301352 -10.364853
H 0.858862 -3.519969 -10.237589
C -0.759843 -3.594080 -12.633169
P 1.806378 -1.794165 -11.564870
C 5.018762 -0.015757 -9.776495
N -1.819248 -3.814172 -11.817135
C 1.371234 -3.521967 -11.211629
C 4.090335 -0.427890 -10.732237
C 0.562256 -4.269350 -12.289579
H -2.666667 -6.444978 -11.986406
H 5.821206 0.657743 -10.063895
H 2.329942 -4.031578 -11.065246
C -1.826163 -4.823263 -10.740981
C -1.906805 -6.240776 -11.232737
C 2.451507 -1.642984 -13.236157
H 4.177642 -0.067714 -11.752332
H -2.710740 -4.592886 -10.138376
H 2.732113 -0.605890 -13.432014
H 1.137337 -4.323871 -13.216042
H 1.658944 -1.940820 -13.927000
H -0.966813 -4.687976 -10.077813
C -1.129638 -7.226547 -10.780355
H 3.320086 -2.295771 -13.352351
H -1.242370 -8.248405 -11.133875
H -0.358021 -7.042546 -10.033677
H 0.414645 -5.291517 -11.935505
H -2.387770 0.622067 -0.417944
C -3.149366 1.279025 -0.872323
S 0.080783 -3.619980 -7.674188
H 0.558096 -1.232297 -7.534273
H -0.079218 -1.825898 -6.001039
H -2.124318 -0.680244 -2.572974
C -2.921743 1.330957 -2.383668
C -0.195579 -1.890310 -7.086886
H -4.126838 0.824664 -0.666504
C -2.923006 -0.064938 -3.001922
H -1.822641 -2.239287 -4.774253
S -2.659487 0.037234 -4.808401
H -3.879903 -0.568208 -2.822615
C -1.581268 -1.379217 -7.495110
H -1.620964 -0.293315 -7.344638
C -2.700100 -1.747519 -5.206697
H -1.363048 -2.478756 -9.057146
O -1.764145 -1.589784 -8.905315
C -2.759442 -1.997441 -6.716062
H -3.597673 -2.176556 -4.750651
O -2.877276 -3.416316 -6.935790
H -1.953490 -3.754642 -7.133124
H -3.679975 -1.547446 -7.108442
H -2.217269 3.034835 -0.389697
H -3.325099 2.577334 0.701057
N -3.152128 2.638476 -0.300712
H -1.960910 1.822813 -2.587746
H -3.704487 1.946713 -2.844357
C -4.186360 -3.919027 -12.645606
H -2.849763 -2.216238 -12.655160
H -3.398019 -2.712054 -11.044962
C -5.477675 -3.113880 -12.802178
H -4.385468 -4.790179 -12.009840
H -3.854567 -4.299463 -13.620737
C -6.635317 -3.937460 -13.369782
H -5.291806 -2.246663 -13.452155
H -5.767438 -2.710567 -11.822100
C -7.932796 -3.138661 -13.519863
H -6.817265 -4.802955 -12.715334
H -6.346224 -4.347227 -14.348933
C -9.088675 -3.971490 -14.079371
H -7.749695 -2.275349 -14.175388
H -8.215821 -2.726963 -12.540568
H -8.840181 -4.371055 -15.070673
H -10.003125 -3.374755 -14.177156
H -9.310990 -4.823075 -13.424028
H -4.020908 -3.782906 -8.260117
O -4.662376 -3.991897 -8.978826
H -5.579059 -5.524219 -7.867435
C -5.063649 -5.352676 -8.824560
H -5.755712 -5.587145 -9.639794
H -4.209916 -6.044928 -8.887978
H -3.001583 -0.589543 -9.776315
O -3.666152 0.008097 -10.177731
H -5.001731 0.017302 -8.552138
C -4.934242 -0.314014 -9.600490
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H -5.137426 -1.392535 -9.639026

76
Hexyl Product Decomplexation End Complex 2 -2109.75506426 Ha
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H -1.404327 4.662020 14.406444
O -0.822737 2.292066 7.265520
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H 4.000259 6.038893 13.231902
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H -0.946734 -1.200797 10.245643
H 0.789062 -2.706000 11.932692
H 1.297534 -1.614996 10.616425


162
Benzyl Initation Proton Transfer Start -4941.19458668 Ha
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N -5.288550 0.293930 -2.089410
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C 1.744490 2.746740 -1.565030
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H 3.733170 3.377650 -1.049520
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H -5.271590 3.332340 -2.010340
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C 3.581720 2.701070 3.672300
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C 3.398100 -2.555810 -1.211470
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H -2.532826 3.268410 2.616435
H 8.238279 -0.473718 -1.007532
C 7.842207 -0.609520 0.010385
O 6.948886 0.443072 0.378791
H 6.152451 0.364888 -0.182046
H 8.679158 -0.593333 0.714999
H 7.358781 -1.594726 0.068015
H 4.942204 -1.514087 3.551003
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O 6.475507 -2.713398 2.749796
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H 6.274822 -0.620979 2.769584

162
Benzyl Initation Proton Transfer Transition State -4941.19165726 Ha
H 0.673617 -5.353362 0.788976
C 0.524801 -4.309020 0.530568
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O 0.429441 -1.571246 -0.130070
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C 2.201982 -2.677595 4.836895
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H 4.815197 1.936517 2.646098
H 3.176790 0.529294 1.445922
C 3.761281 2.000739 2.902876
C 2.838810 1.215735 2.215416
H 0.628626 0.544236 0.693984
C 3.325932 2.867752 3.910388
C 1.475933 1.280171 2.524925
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C 6.090639 -1.408771 3.436031
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162
Benzyl Initation Proton Transfer End / Propagation Start -4941.22299676 Ha
H 0.313415 4.582768 1.544735
H -1.347127 3.345208 0.212032
C 0.630907 4.050308 0.653874
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162
Benzyl Propagation Transition State -4941.21108637 Ha
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162
Benzyl Propagation End / Chain Transfer Start -4941.21192455 Ha
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H 6.386807 -3.563949 0.266768
H 1.722136 -4.959817 2.812522
C 2.409018 -5.765963 2.523295
O 2.614007 -5.799711 1.104735
H 2.933459 -4.906089 0.852244
H 1.974637 -6.727393 2.813913
H 3.354560 -5.626284 3.067835

162
Benzyl Chain Transfer Transition State -4941.20855662 Ha
H -2.579185 2.458992 2.234114
H -2.496766 1.255838 0.060141
C -1.776554 2.658233 1.530563
H -3.015449 1.785032 -2.551236
C -1.729476 1.978627 0.317079
O -3.400378 -0.545277 -1.194802
H -0.815721 4.105354 2.806765
C -0.777886 3.579375 1.856749
C -2.095754 1.976541 -3.105147
H -1.974448 3.053459 -3.245546
H -2.140079 1.482756 -4.079304
C -0.672018 2.216443 -0.574514
H -0.850025 -0.644615 -0.902348
C -3.189756 -0.994105 -2.340084
P -0.674893 1.376743 -2.165899
C 0.276212 3.812764 0.973204
N -4.185296 -1.361650 -3.172486
C -0.733186 -0.438122 -1.967011
C 0.336024 3.131207 -0.242898
C -1.759407 -1.169795 -2.827721
H -4.419949 0.207910 -5.442787
H 1.062974 4.514726 1.232755
H 0.266689 -0.782673 -2.240597
C -3.949642 -1.766899 -4.573654
C -3.689871 -0.598477 -5.486676
C 0.813426 1.789883 -3.086346
H 1.165822 3.313124 -0.916920
H -4.855382 -2.292520 -4.892225
H 0.842561 2.861133 -3.296256
H -1.663630 -0.888863 -3.877437
H 0.793040 1.233937 -4.028095
H -3.131933 -2.490612 -4.618305
C -2.648257 -0.519643 -6.316271
H 1.682050 1.489930 -2.494203
H -2.510882 0.336189 -6.972321
H -1.902856 -1.311830 -6.371290
H -1.533945 -2.243456 -2.783912
H -8.290954 1.110650 -5.782995
H -7.338415 -0.976764 -4.840662
C -7.626299 1.159140 -4.924265
C -7.091848 -0.017040 -4.392001
H -6.124765 -2.115459 -3.108920
C -7.304966 2.393256 -4.355610
C -6.232106 0.029023 -3.290089
C -5.593912 -1.229787 -2.750025
H -7.718163 3.309139 -4.770112
H -5.617152 -1.235475 -1.661391
C -6.455108 2.446184 -3.246315
C -5.925644 1.270400 -2.717837
H -6.209086 3.402369 -2.791443
H -5.274028 1.307339 -1.851012
H 3.570300 -3.649200 5.197400
C 2.688000 -3.017300 5.126500
H 1.794300 -3.356000 5.650000
C 2.693900 -1.881600 4.427400
H 3.590600 -1.569700 3.894900
H 0.604200 -2.973700 3.193400
H -0.443500 -4.351500 1.372500
S 3.337302 -2.719296 0.832003
H 0.628500 -1.415900 4.760000
C 1.522400 -0.938900 4.332000
H 1.894697 -2.712712 1.609994
C 0.416501 -2.555995 2.210303
C -0.586700 -3.264500 1.387700
S -2.359100 -3.091200 2.056600
H 6.333600 -5.200300 -6.497200
H 1.745900 -0.065300 4.955900
H 5.701700 -3.900900 -4.421200
H 0.734900 0.850000 6.655300
H 3.040000 -3.133000 -1.514000
H 5.177200 -2.613800 -2.106000
C 2.647900 -2.373400 -0.834900
H -2.965300 -1.484100 4.591700
H -0.163400 1.661100 7.937700
H -1.255100 -0.174800 5.505100
N 1.254300 -0.423300 2.995000
C 0.646901 -1.184100 1.995600
H -2.186000 0.368300 6.913900
H -0.608200 -2.907000 0.354700
H -4.429200 -1.127700 5.534900
C 0.193500 1.776800 6.907200
H 3.679200 -0.147500 1.974800
O -5.183447 -2.372202 3.431498
C 6.036200 -4.362800 -7.151500
H 5.984700 0.808800 2.060500
H 1.562400 -2.509000 -0.783600
C -1.843300 0.653800 5.913400
C -3.846400 -0.838600 4.655100
C 5.468300 -3.047800 -5.068000
H 6.266900 -5.352000 -8.929200
C 3.858800 0.834900 2.407400
C 5.145600 1.370500 2.464800
C 5.063500 -1.689800 -2.681900
H 1.819700 2.870900 7.508200
H 4.767600 -5.458000 -8.323900
O 5.157267 -0.350129 -0.694029
N 5.540000 -4.808500 -8.467100
H -5.398026 -2.607551 2.513378
H 6.933500 -3.753400 -7.318100
H 4.066300 -4.122800 -6.307900
C 4.978600 -3.523800 -6.433200
H 6.061000 -1.316000 -2.935100
C -2.526400 -1.269300 1.963000
N 1.047500 2.976800 6.853000
H 6.371800 -2.436000 -5.170600
H 4.528244 -0.027525 -0.023382
H -1.894500 -0.781800 2.713400
C -4.698600 -1.019200 3.403700
C -1.003400 1.926900 5.967800
C 2.769700 1.550800 2.915900
O 0.411099 -0.607800 0.875300
C 2.903900 -0.987900 -1.441300
C 5.361400 2.626700 3.041600
C 1.367400 1.008400 2.805500
C 4.346700 -0.633100 -1.847200
S 4.183400 -2.040900 -4.243900
H 6.365000 3.040700 3.092700
S -3.291100 0.895500 4.825400
H 1.483100 3.036300 5.933900
H 0.718600 1.534600 3.517400
H 1.711163 -0.207132 -0.032132
C -3.947699 -0.719800 2.095300
H -2.136600 -0.967200 0.991400
C 2.992700 2.804100 3.491600
O 2.458568 0.090717 -0.631053
C 4.279300 3.342200 3.559500
H -0.646800 2.162600 4.956600
H 2.341500 -1.005700 -2.395400
H -1.613400 2.778600 6.292400
H -5.557400 -0.328000 3.444100
H 0.970700 1.210700 1.808800
H 4.715900 -2.662200 -7.060200
O -4.819096 -1.152288 1.036347
H 4.267500 0.290000 -2.446800
H 4.436500 4.316400 4.016200
H 2.148400 3.372000 3.877100
H -4.350430 -1.005182 0.179831
H -3.842300 0.375000 2.047200
H -1.978070 -3.933981 4.911209
C -2.729471 -4.159987 5.680496
O -4.001214 -4.456134 5.095706
H -4.233058 -3.736963 4.476605
H -2.787613 -3.311038 6.378993
H -2.413030 -5.045659 6.240545
H -5.061845 2.065847 0.311404
C -5.916620 2.089711 1.002762
O -6.739955 0.929735 0.876588
H -6.154104 0.145242 0.927619
H -6.528940 2.962482 0.757078
H -5.532264 2.211719 2.027300
H 7.226395 -3.560407 -1.016681
C 7.026489 -3.422484 0.057573
O 7.121638 -2.049136 0.443875
H 6.357717 -1.570614 0.059652
H 7.783476 -3.977420 0.621504
H 6.034846 -3.836859 0.287071
H 1.556318 -5.232216 2.886181
C 2.267285 -5.946095 2.447775
O 2.391189 -5.771899 1.034463
H 2.703291 -4.842138 0.894020
H 1.902202 -6.962701 2.626899
H 3.233301 -5.824830 2.961078

162
Benzyl Chain Transfer End / Product Decomplexation Start -4941.24854507 Ha
H -2.399505 2.745002 2.099637
H -2.369343 1.491638 -0.040184
C -1.531019 2.800073 1.450578
H -2.770508 1.894261 -2.484980
C -1.513493 2.090566 0.253003
O -3.198318 -0.495893 -1.061312
H -0.440393 4.116162 2.763564
C -0.423884 3.564060 1.828033
C -1.851691 2.027523 -3.057473
H -1.660162 3.096075 -3.182769
H -1.952965 1.558138 -4.038604
C -0.379034 2.145265 -0.572966
H -0.675016 -0.717604 -0.952770
C -3.089527 -0.779042 -2.268835
P -0.441614 1.324681 -2.175002
C 0.710181 3.604587 1.016448
N -4.150502 -0.755135 -3.102447
C -0.588921 -0.494290 -2.016394
C 0.738424 2.895994 -0.185092
C -1.719154 -1.136051 -2.825562
H -4.085544 0.796313 -5.443513
H 1.580741 4.177078 1.321543
H 0.370697 -0.893733 -2.352911
C -4.073275 -1.208522 -4.507324
C -3.570899 -0.161850 -5.464125
C 1.031164 1.702537 -3.134058
H 1.627482 2.925858 -0.804343
H -5.089256 -1.506929 -4.785288
H 1.094564 2.778966 -3.307296
H -1.632770 -0.884649 -3.882378
H 0.950573 1.180935 -4.092133
H -3.453820 -2.107463 -4.561207
C -2.563921 -0.356937 -6.316867
H 1.905047 1.346161 -2.585506
H -2.248146 0.420700 -7.007688
H -2.025669 -1.302937 -6.354545
H -0.783643 2.938736 5.093705
H 1.079067 4.136896 6.289891
H -1.716590 3.230139 6.558993
O -4.742000 -1.001408 1.153552
H -2.075898 -0.945737 1.104877
S -3.161129 1.364419 4.747210
C -1.040353 2.515463 6.075093
N 0.827642 3.696010 7.173461
H -4.268858 -0.920909 0.292098
C -3.870183 -0.493782 2.173350
H -5.363222 -2.307583 2.786916
O -5.134179 -1.977155 3.671203
C -2.477665 -1.121209 2.103394
C -4.621024 -0.644347 3.506153
H 1.703645 3.576058 7.678267
C 0.229745 2.375657 6.914066
C -1.748005 1.176027 5.887961
H -1.607163 -2.225866 -2.755743
H -1.828203 -0.603074 2.813482
C -3.764286 -0.361093 4.735730
S -2.424764 -2.928960 2.397016
H 0.922511 1.681600 6.406866
H -1.068700 0.428886 5.463837
H -0.018502 1.920644 7.880856
H -2.111745 0.794641 6.847788
H -2.901289 -1.033968 4.747938
H -4.357606 -0.546954 5.635889
H -0.897586 -4.470203 1.498371
C -0.871192 -3.377076 1.539467
H -0.907650 -2.996821 0.514906
C 0.411085 -2.925835 2.241778
H 0.393753 -3.243980 3.283015
O 0.506110 -0.924544 0.953948
C 0.648130 -1.439550 2.078088
H 1.714094 -3.674878 5.705295
C 2.580804 -3.233673 5.214473
H 3.515187 -3.786717 5.269278
N 0.972382 -0.690622 3.161032
C 2.498702 -2.069799 4.570332
H 0.381968 -1.807811 4.864674
C 1.245602 -1.242429 4.498575
H 3.364694 -1.654131 4.059547
H 1.356274 -0.374191 5.157725
H -5.669023 4.132790 -4.216361
H -5.847810 1.680696 -4.467511
C -5.526815 3.490227 -3.351313
C -5.620596 2.105528 -3.493238
H -6.206916 -0.536431 -3.302209
C -5.253562 4.048296 -2.099815
C -5.433359 1.257254 -2.394114
C -5.442056 -0.246834 -2.579776
H -5.170901 5.126265 -1.988594
H -5.659672 -0.748641 -1.634486
C -5.102019 3.213847 -0.990723
C -5.196968 1.828669 -1.137394
H -4.904662 3.639438 -0.010139
H -5.080129 1.184524 -0.272839
H 5.678046 0.768643 2.133257
H 3.425303 -0.200815 1.926698
C 4.846101 1.242756 2.648317
C 3.567886 0.697516 2.526276
H 0.711919 0.995542 2.011549
C 5.058654 2.391593 3.417229
C 2.484166 1.300182 3.176517
C 1.085081 0.760791 3.007888
H 6.057095 2.812059 3.510055
H 0.412642 1.234490 3.730990
C 3.980366 2.995377 4.067872
C 2.701778 2.447466 3.945642
H 4.132814 3.886724 4.671673
H 1.862500 2.921170 4.448163
H -3.717722 0.584767 2.023007
H -5.466229 0.062969 3.478242
H 3.180268 -3.172268 -1.521502
H 1.824583 -2.562214 -0.582543
H 1.284393 -3.399931 1.769058
C 2.892803 -2.412241 -0.784786
S 3.836897 -2.655771 0.781944
H 5.231333 -2.628206 -2.320940
C 5.122313 -1.656656 -2.813828
H 2.482760 -1.131225 -2.422732
C 3.035860 -1.047293 -1.465385
C 4.470434 -0.650016 -1.855447
H 1.832471 -0.326246 -0.069018
O 2.482793 0.030433 -0.711050
O 5.307370 -0.464633 -0.707899
H 4.406973 0.320136 -2.371256
H 4.998014 -1.149939 -0.035738
H 4.621659 -4.730442 -8.866463
H 6.065947 -4.465168 -9.551566
N 5.349654 -4.025474 -8.976388
H 6.297811 -4.612930 -7.127235
C 4.877630 -3.030450 -6.765592
H 4.002807 -3.686537 -6.659768
H 6.773312 -3.046952 -7.797044
C 5.917861 -3.718488 -7.650345
H 5.744653 -3.614103 -4.862851
C 5.437549 -2.700566 -5.384167
H 4.534852 -2.113279 -7.261190
H 6.309683 -2.041695 -5.465666
S 4.172435 -1.854403 -4.366292
H 6.116657 -1.286426 -3.079809
H -2.037527 -3.507383 5.352190
C -2.805981 -3.598920 6.133009
O -4.084655 -3.913684 5.574824
H -4.303413 -3.241780 4.900770
H -2.830369 -2.666204 6.716622
H -2.531720 -4.418601 6.804197
H -7.177734 1.732220 1.014932
C -7.737306 0.939722 1.532062
O -7.492817 -0.347153 0.958122
H -6.534662 -0.533332 1.031743
H -8.806709 1.147086 1.429327
H -7.480119 0.968503 2.601537
H 8.163818 -2.597300 -2.017721
C 8.171643 -2.338803 -0.946878
O 8.023612 -0.930931 -0.740136
H 7.059406 -0.731144 -0.800163
H 9.135561 -2.645164 -0.525841
H 7.371866 -2.907510 -0.455606
H 5.538395 -5.796554 1.524611
C 6.223598 -5.554839 0.696868
O 5.530163 -5.014821 -0.424593
H 5.010405 -4.230933 -0.080129
H 6.720496 -6.477328 0.376939
H 6.992094 -4.863877 1.079344

91
Benzyl Product Decomplexation End Complex 1 -2797.0059226 Ha
H -3.666151 9.772394 -7.859063
H -4.330141 7.485376 -8.504738
C -3.026938 9.192398 -8.518199
H -5.445987 5.958605 -10.253093
C -3.402591 7.902794 -8.884547
O -5.878014 4.053057 -8.231187
H -1.540239 10.741935 -8.708100
C -1.831335 9.735808 -8.996971
C -4.714555 5.554821 -10.954683
H -4.645260 6.195444 -11.837160
H -5.015364 4.548908 -11.257780
C -2.577984 7.151794 -9.737690
H -3.663900 5.060789 -7.895074
C -5.285013 3.149096 -8.846675
P -3.092465 5.486091 -10.172811
C -1.010506 8.989026 -9.844008
N -5.946925 2.146894 -9.471441
C -3.136605 4.487091 -8.663194
C -1.379219 7.696335 -10.217876
C -3.766748 3.105776 -8.841193
H -5.718311 2.072629 -12.220960
H -0.081084 9.410303 -10.216232
H -2.093304 4.393127 -8.343261
C -5.284988 1.111720 -10.282704
C -4.915890 1.597171 -11.658231
C -1.938272 4.754236 -11.340398
H -0.733849 7.124215 -10.876078
H -5.997744 0.284618 -10.359024
H -1.889555 5.367272 -12.243155
H -3.351707 2.588957 -9.705086
H -2.302975 3.757525 -11.602708
H -4.410921 0.720114 -9.756649
C -3.702094 1.468054 -12.196859
H -0.949196 4.671726 -10.884453
H -3.487902 1.819000 -13.203314
H -2.885061 0.997934 -11.650952
H -3.494126 2.527058 -7.939660
H -9.553549 1.213266 -13.470110
H -8.596498 0.512218 -11.290572
C -9.140887 1.959115 -12.795311
C -8.604147 1.564449 -11.566710
H -7.685235 1.053039 -9.145068
C -9.142525 3.307746 -13.156256
C -8.065396 2.509999 -10.688331
C -7.415345 2.083454 -9.392536
H -9.556639 3.616654 -14.112655
H -7.717994 2.732158 -8.570610
C -8.614174 4.260934 -12.279347
C -8.081757 3.863270 -11.053745
H -8.619436 5.313630 -12.551302
H -7.671303 4.602300 -10.371188
H -3.935072 2.051309 -3.290519
H -3.552435 3.646180 -3.926805
C -3.994207 2.677712 -4.189073
S -3.003003 1.896104 -5.542059
H -5.040370 0.158623 -4.054744
C -6.094743 0.449182 -4.096928
H -5.940679 3.235227 -3.527872
C -5.480250 2.920394 -4.474604
C -6.253288 1.689206 -4.981349
H -5.669157 3.705546 -6.299475
O -5.701008 4.023667 -5.374506
O -5.840684 1.374360 -6.319732
H -7.315826 1.955800 -5.043446
H -4.826773 1.363442 -6.273796
H -6.498495 -1.899871 2.265546
H -7.015342 -3.423382 2.070696
N -7.134928 -2.476167 1.716139
H -5.664656 -2.742374 0.157042
C -6.905055 -1.031966 -0.275110
H -6.313859 -0.315961 0.311977
H -7.336207 -3.146558 -0.254797
C -6.714504 -2.434827 0.303085
H -5.422535 -1.225887 -1.849487
C -6.480967 -0.964089 -1.740048
H -7.958294 -0.741084 -0.174209
H -7.071403 -1.659314 -2.347792
S -6.720173 0.723628 -2.401048
H -6.666973 -0.369644 -4.544472
H -5.122021 -1.936903 -6.554034
C -5.452481 -1.706915 -7.578539
O -6.644130 -0.921506 -7.588621
H -6.428711 -0.081125 -7.117736
H -5.666170 -2.648287 -8.095050
H -4.624831 -1.204042 -8.101665
H -5.420775 7.319865 -4.629444
C -4.866897 7.266133 -5.578873
O -3.953323 6.169890 -5.600640
H -4.489611 5.351734 -5.486436
H -4.286784 8.186908 -5.694158
H -5.596295 7.208700 -6.401211

71
Benzyl Product Decomplexation End Complex 2 -2144.21990415 Ha
H 8.236109 -1.149619 11.854732
H 10.647124 -0.790220 12.231736
H 7.732945 -0.132988 13.201553
O 1.504974 -2.986674 10.397857
H 3.705633 -3.360201 8.864202
S 5.421244 -1.741480 12.374900
C 8.055027 -1.147486 12.937962
N 10.440941 -0.584875 13.208730
H 1.354482 -3.920648 10.157176
C 2.887973 -2.886364 10.788386
H 1.469843 -4.356708 12.528431
O 2.427778 -4.421977 12.651383
C 3.780806 -3.734045 9.887548
C 3.015948 -3.157212 12.300837
H 11.294391 -0.803708 13.719100
C 9.359758 -1.472875 13.668035
C 6.958253 -2.154533 13.272221
H 4.818038 -3.625723 10.202855
C 4.452187 -3.224399 12.810817
S 3.286048 -5.499334 9.852533
H 9.593981 -2.543052 13.531415
H 7.261464 -3.166881 12.979856
H 9.224251 -1.318565 14.745351
H 6.745927 -2.164367 14.346644
H 4.945675 -4.107340 12.391167
H 4.435221 -3.326535 13.899528
H 3.262220 -6.895434 7.960107
C 3.811402 -5.971970 8.165544
H 3.465547 -5.209724 7.461194
C 5.315489 -6.230635 7.999029
H 5.648433 -6.980750 8.715534
O 6.056894 -4.150422 7.096700
C 6.127116 -4.942356 8.047725
H 6.660716 -8.276153 10.774575
C 7.650806 -7.978000 10.432815
H 8.393087 -8.765078 10.326777
N 6.880320 -4.684018 9.154622
C 7.940756 -6.704927 10.161493
H 5.966321 -5.952150 10.570494
C 6.961966 -5.575556 10.324265
H 8.934069 -6.426095 9.813216
H 7.276479 -4.944672 11.163397
H 11.752677 -4.558682 7.363702
H 9.312959 -4.131220 7.237949
C 11.207261 -4.266707 8.257606
C 9.836343 -4.022352 8.185083
H 7.369274 -2.831714 8.370923
C 11.881587 -4.133801 9.476249
C 9.120190 -3.642748 9.328242
C 7.628457 -3.420990 9.250641
H 12.950402 -4.323281 9.531416
H 7.273609 -2.882572 10.138427
C 11.175880 -3.757104 10.619957
C 9.802507 -3.515539 10.541150
H 11.690334 -3.652209 11.571826
H 9.253495 -3.239833 11.436031
H 3.168114 -1.839682 10.619980
H 2.478920 -2.353147 12.821533
H 5.473558 -6.643365 6.995745
H 1.249772 -3.494314 7.045720
C 1.647156 -2.475499 6.931689
O 1.145793 -1.592346 7.939067
H 1.249456 -2.041622 8.802971
H 1.328909 -2.085862 5.959816
H 2.747176 -2.524437 6.937620
H 5.611974 -6.312878 13.225602
C 4.805772 -7.062450 13.235438
O 3.676250 -6.620838 13.992254
H 3.264825 -5.875195 13.514197
H 5.188580 -7.969804 13.712519
H 4.532864 -7.295793 12.197014


168
Ethylene Phenyl Initation Proton Transfer Start -5019.80070114 Ha
H 3.782600 3.933480 -2.287620
H 1.505830 3.261270 -1.649290
C 3.336640 3.057640 -2.748110
H -0.280400 2.070260 -0.425200
C 2.044500 2.677520 -2.387130
O -3.058850 -0.486570 -1.955880
H 5.071060 2.597410 -3.941850
C 4.058410 2.307180 -3.677250
C -0.913270 2.089031 -1.313190
H -0.991720 3.110010 -1.693040
H -1.904280 1.694910 -1.076990
C 1.464440 1.542370 -2.968180
H -0.396310 -0.674610 -0.902570
C -2.533730 -1.384670 -2.717690
P -0.207370 0.999190 -2.560640
C 3.484940 1.171060 -4.254860
N -3.392940 -2.110620 -3.548960
C -0.219500 -0.768400 -1.979070
C 2.191440 0.789060 -3.905780
C -1.161900 -1.669810 -2.700890
H -2.745200 -1.558290 -6.192640
H 4.047860 0.577740 -4.969780
H 0.811070 -1.115100 -2.093280
C -2.873870 -3.036020 -4.551180
C -2.195180 -2.376180 -5.727370
C -1.169430 1.157200 -4.079790
H 1.754810 -0.098850 -4.356860
H -3.730230 -3.616430 -4.916870
H -1.024890 2.163030 -4.481980
H -0.723580 -2.268740 -3.486570
H -2.220600 0.982260 -3.846810
H -2.186400 -3.749490 -4.078530
C -1.005010 -2.731570 -6.213570
H -0.830140 0.409280 -4.800320
H -0.569270 -2.235350 -7.077770
H -0.423550 -3.532970 -5.758390
H -2.474020 0.177240 6.154010
H -1.460330 1.004520 8.298130
H -3.860100 -0.303340 7.126990
O -4.489505 -1.799154 -0.159234
H -2.035640 -0.890210 0.407520
S -3.925830 -1.380370 4.298330
C -2.892290 -0.649400 6.744850
N -1.850160 0.215180 8.811180
H -3.925959 -1.277407 -0.819605
C -3.856980 -1.771070 1.116210
H -3.494462 -4.164639 0.830176
O -4.318825 -4.188535 1.366766
C -2.331850 -1.739230 1.021580
C -4.435220 -2.895780 1.994720
H -1.182290 0.012530 9.552490
C -1.959750 -0.950810 7.917630
C -3.084060 -1.867110 5.843860
H -1.477630 -2.819500 -1.002010
H -1.906370 -1.576590 2.011330
C -3.793640 -2.960640 3.388190
S -1.496590 -3.228220 0.329170
H -0.985150 -1.285030 7.519890
H -2.116200 -2.297100 5.568020
H -2.361800 -1.787820 8.501980
H -3.673340 -2.639370 6.350000
H -2.733590 -3.225530 3.301780
H -4.295300 -3.741880 3.967250
H 0.251280 -3.067710 4.576740
C 0.192790 -2.224220 3.895170
H 0.162570 -2.433200 2.829170
C 0.151730 -0.969230 4.355360
H 0.188020 -0.789270 5.422240
O 0.018040 -0.002270 2.193200
C 0.072620 0.186490 3.425730
H 1.117390 0.360540 7.609910
C 1.897420 0.815770 7.000860
H 2.921520 0.693170 7.343660
N 0.036130 1.438700 3.954200
C 1.611171 1.496010 5.890652
H -0.510130 1.160590 5.977420
C 0.213230 1.730420 5.387360
H 2.410169 1.932011 5.293408
H -0.049690 2.785780 5.512020
H -8.674950 1.694680 -2.630650
H -6.275950 1.108320 -2.843390
C -8.353020 1.008230 -3.410360
C -7.001970 0.679120 -3.531350
C -9.290420 0.459070 -4.290170
C -6.560270 -0.198920 -4.532740
C -5.110960 -0.596280 -4.612870
H -10.342850 0.715770 -4.198860
C -8.864470 -0.419810 -5.289150
C -7.511000 -0.745610 -5.405850
H -9.585860 -0.850390 -5.979770
H -7.184610 -1.430010 -6.186730
H -0.397090 5.890920 -0.656690
H -0.659530 4.355100 1.243410
C 0.487740 5.505590 -0.156000
C 0.341510 4.628950 0.924120
C 1.757770 5.878510 -0.595170
C 1.461550 4.104160 1.579701
C 1.370190 3.141420 2.741140
H 1.871270 6.552250 -1.440300
C 2.884660 5.368919 0.056930
C 2.734524 4.491734 1.128816
H 3.881000 5.649270 -0.275500
H 3.617185 4.100246 1.631114
C -4.797410 -1.745740 -3.624120
H -4.469970 0.252830 -4.354040
H -5.366460 -2.635940 -3.917490
H -5.140810 -1.444040 -2.634667
H -4.863017 -0.910251 -5.632091
C -0.024290 2.580650 3.035480
H 1.760210 3.634640 3.641370
H 2.038871 2.294990 2.548330
H -0.672800 3.337510 3.487010
H -0.496280 2.227840 2.118160
H -5.509290 -2.699930 2.109010
H -4.117010 -0.827130 1.632130
H 11.005880 -1.710530 -3.897510
N 11.257820 -1.656840 -2.911300
H 11.967870 -2.374060 -2.774980
H 8.711880 -0.836070 -3.308720
C 10.073440 -1.990390 -2.098310
C 8.996210 -0.915850 -2.250450
H 9.413080 0.055080 -1.954230
H 9.638710 -2.972330 -2.353070
H 10.388980 -2.043580 -1.048590
S 6.502920 0.080680 -1.611260
C 7.759610 -1.231070 -1.412040
H 2.440170 -1.155570 -0.507300
H 3.721490 -1.910600 1.349910
H 7.316100 -2.185090 -1.719780
C 3.022820 -1.086280 1.513410
C 2.773860 -0.365990 0.188030
H 8.022010 -1.302320 -0.350020
C 5.205060 -0.608670 -0.524760
C 3.996420 0.307020 -0.465490
H 4.901480 -1.582970 -0.922550
S 3.655361 -0.007199 2.866760
H 3.694280 0.568220 -1.488250
H 5.623640 -0.750770 0.476950
O 4.335393 1.524614 0.226871
H 2.075260 -1.504370 1.856850
H 3.110120 -0.723470 3.868070
H 1.148633 0.432211 1.002755
O 1.788212 0.657666 0.283175
H 3.478770 1.954727 0.404872
H -2.051672 -5.507037 3.987003
C -2.213915 -6.267036 3.207192
O -3.603679 -6.453157 2.925697
H -3.914206 -5.658630 2.441678
H -1.817978 -7.220862 3.569523
H -1.651003 -5.970702 2.310483
H -4.796228 1.256015 -0.969297
C -5.442473 1.399931 -0.093836
O -6.327503 0.291613 0.093463
H -5.786437 -0.522294 -0.016121
H -6.054110 2.295472 -0.244318
H -4.800007 1.561904 0.786886
H 7.549397 3.022657 -1.899457
C 7.369812 3.638529 -1.007689
O 5.973421 3.850707 -0.780904
H 5.556525 2.992072 -0.590333
H 7.822614 4.623629 -1.159163
H 7.850584 3.154100 -0.147544
H 7.739977 0.805846 1.034258
C 7.406232 0.971635 2.068249
O 6.471928 2.051093 2.147930
H 5.715534 1.822637 1.576855
H 8.272144 1.241416 2.680383
H 6.977475 0.036513 2.457871

168
Ethylene Phenyl Initation Proton Transfer Transition State -5019.80039337 Ha
H 0.090782 -3.155598 4.439936
C 0.122235 -2.300365 3.770934
H 0.228586 -2.493279 2.706546
C 0.013214 -1.054078 4.244414
H -0.099671 -0.892420 5.308891
O 0.151233 -0.042596 2.102804
C 0.050122 0.120489 3.335919
H 0.633845 0.211990 7.605535
C 1.472844 0.673480 7.086433
H 2.456372 0.537768 7.528410
N -0.058748 1.361858 3.879298
C 1.302066 1.376861 5.966893
H -0.820514 1.053977 5.828974
C -0.036198 1.628787 5.327852
H 2.159857 1.820173 5.463147
H -0.305449 2.683653 5.442067
H -0.056125 5.864987 -0.698719
H -0.496844 4.398364 1.223923
C 0.780023 5.433680 -0.153766
C 0.532260 4.596033 0.938470
C 2.089106 5.707333 -0.550318
C 1.588183 4.014844 1.650905
C 1.383467 3.087586 2.825936
H 2.280184 6.347199 -1.407750
C 3.153309 5.140520 0.157074
C 2.900666 4.307044 1.245075
H 4.178918 5.328304 -0.147318
H 3.733338 3.875614 1.797673
C -0.031503 2.517949 2.978463
H 1.666070 3.610375 3.749556
H 2.079039 2.246584 2.726954
H -0.724086 3.265328 3.376281
H -0.410227 2.180188 2.013302
H 11.502203 -1.094694 -3.394924
N 11.625161 -1.052073 -2.383966
H 12.387543 -1.695035 -2.177761
H 9.072084 -0.493978 -3.078542
C 10.394552 -1.539795 -1.733976
C 9.232728 -0.580911 -1.995084
H 9.499377 0.417941 -1.627844
H 10.104919 -2.552302 -2.063981
H 10.582961 -1.597312 -0.654369
S 6.592089 0.120484 -1.669102
C 7.945962 -1.053984 -1.322816
H 2.513422 -1.099287 -0.567269
H 3.819665 -1.882242 1.268487
H 7.656452 -2.046169 -1.686831
C 3.121634 -1.060117 1.444194
C 2.870337 -0.321290 0.128898
H 8.079856 -1.114695 -0.236702
C 5.298795 -0.589371 -0.597059
C 4.091724 0.325732 -0.548622
H 4.994715 -1.565444 -0.989151
S 3.753295 -0.003006 2.814844
H 3.785815 0.576926 -1.571140
H 5.713222 -0.729397 0.406136
O 4.447400 1.550930 0.122118
H 2.173030 -1.481777 1.778907
H 3.121745 -0.669696 3.798665
H 1.270791 0.486803 0.965825
O 1.903101 0.716353 0.240468
H 3.598763 1.993590 0.309746
H -3.770300 -2.769800 6.274700
H -1.195700 -1.576800 7.802700
H -2.644900 -2.174600 8.614100
C -2.198500 -1.281500 8.159400
C -3.038500 -0.844501 6.960898
H -1.565400 -0.514400 9.952400
N -2.162200 -0.220800 9.181500
H -4.037400 -0.547600 7.301500
H -1.718600 0.610300 8.792500
H -2.156900 -2.349100 5.668800
C -3.145800 -1.946400 5.911300
H -2.583500 0.049500 6.511701
H -0.479000 -3.655700 -5.654300
C -1.078300 -2.883800 -6.136200
H -0.675000 -2.437800 -7.042700
H -2.196200 -3.779400 -3.905600
C -2.890200 -3.093000 -4.402800
C -2.256100 -2.507200 -5.637600
H -3.767200 -3.683400 -4.692800
S -1.590099 -3.171500 0.230000
H -0.706000 -2.322400 -3.373400
H -1.380303 -2.594600 -1.274600
H -3.593989 -3.920449 0.787628
C -1.124999 -1.738000 -2.556800
O -4.442407 -3.911382 1.300744
H -2.828600 -1.723200 -6.133800
N -3.363400 -2.080400 -3.454900
H -2.800800 -3.160400 3.279700
C -0.145300 -0.742300 -1.975700
C -2.496600 -1.329800 -2.689300
H -5.346000 -2.638700 -3.718400
H -4.400500 -3.592500 3.921400
C -2.278701 -1.655600 1.035600
C -3.839300 -2.825500 3.379100
C -4.779600 -1.733600 -3.474300
C -4.469300 -2.647300 1.992100
H -0.764600 0.375300 -4.859300
H -1.847500 -1.589900 2.034700
H -4.927300 -0.957900 -5.495800
C -3.796600 -1.537200 1.168400
H -1.911600 -0.787500 0.489100
O -2.957202 -0.352998 -2.014901
O -4.482253 -1.415893 -0.078936
H -5.079000 -1.418600 -2.475000
C -5.133200 -0.615300 -4.476600
C -1.092700 1.135500 -4.146100
H -7.263900 -1.444700 -5.973700
H -5.524200 -2.367300 2.118000
H -3.863069 -1.033938 -0.760957
S -3.868900 -1.289500 4.369900
H -2.147400 0.988800 -3.911700
C -7.559800 -0.757700 -5.183100
H -4.482600 0.239600 -4.266800
C -6.577900 -0.215600 -4.343900
H -3.951300 -0.605700 1.746100
H -0.928300 2.132500 -4.562600
C -8.906600 -0.425600 -5.018000
H -9.654200 -0.854700 -5.681100
H -1.795400 1.743000 -1.127900
C -6.977900 0.662900 -3.326000
H -6.225600 1.084600 -2.662000
C -9.292000 0.455200 -4.004500
C -8.321800 0.998800 -3.157300
H -10.339200 0.716400 -3.875500
H -8.612600 1.685000 -2.365200
H 0.876700 -1.111500 -2.102000
H 1.818400 -0.162400 -4.409900
H -0.291200 -0.608600 -0.900500
P -0.132000 0.989900 -2.625100
C -0.806900 2.119500 -1.397600
H -0.153600 2.125200 -0.524300
H -0.885600 3.128600 -1.807400
H 5.147800 2.528600 -4.083700
C 4.135900 2.249100 -3.804200
H 4.106500 0.493000 -5.059500
H 3.881900 3.903600 -2.444800
C 3.552700 1.103400 -4.352100
C 3.426000 3.021700 -2.884400
C 2.261900 0.732800 -3.981100
C 2.136100 2.653100 -2.502200
C 1.547700 1.505600 -3.050700
H 1.610000 3.254800 -1.769800
H -2.410734 -5.575025 4.023386
C -2.521716 -6.191877 3.118097
O -3.889104 -6.295781 2.709924
H -4.135808 -5.442480 2.290874
H -2.163048 -7.201391 3.343433
H -1.892535 -5.760553 2.326510
H -4.391898 1.789602 -1.081791
C -4.791331 1.929929 -0.068132
O -5.850022 1.012739 0.214919
H -5.484529 0.109338 0.082983
H -5.197345 2.942760 0.017244
H -3.959667 1.827922 0.647585
H 7.721339 3.006647 -2.208229
C 7.558904 3.592648 -1.292848
O 6.167963 3.793939 -1.030802
H 5.763813 2.935505 -0.814721
H 8.006708 4.583223 -1.422137
H 8.060770 3.081591 -0.460760
H 7.896039 0.956020 0.981905
C 7.500099 1.101126 1.996655
O 6.527150 2.146947 2.031181
H 5.804564 1.889571 1.427594
H 8.322297 1.393291 2.657025
H 7.084083 0.147725 2.355197

168
Ethylene Phenyl Initation Proton Transfer End / Propagation Start -5019.82785743 Ha
H 3.882720 4.033630 -2.236750
H 1.617560 3.308140 -1.616270
C 3.461480 3.147340 -2.700100
H -0.103780 1.914730 -0.371160
C 2.176110 2.736490 -2.348830
O -2.766580 -0.302810 -2.393190
H 5.215200 2.728810 -3.880600
C 4.208380 2.413410 -3.622480
C -0.752070 2.019190 -1.241750
H -0.822290 3.069650 -1.530330
H -1.744630 1.620620 -1.021590
C 1.633060 1.584190 -2.928820
H -0.393890 -0.800270 -1.123650
C -2.379970 -1.378980 -2.884550
P -0.061320 1.055120 -2.590720
C 3.668870 1.261570 -4.200870
N -3.251350 -2.310830 -3.331680
C -0.052000 -0.720270 -2.162270
C 2.382920 0.847530 -3.859130
C -0.893240 -1.650200 -3.033660
H -3.253750 -2.721010 -6.086790
H 4.251440 0.680760 -4.910140
H 0.993630 -1.035210 -2.195530
C -2.829740 -3.511660 -4.068530
C -2.481420 -3.223240 -5.504020
C -0.949750 1.423510 -4.122230
H 1.972220 -0.050340 -4.314270
H -3.670070 -4.211590 -4.025500
H -0.765870 2.474910 -4.359710
H -0.613450 -1.585160 -4.091260
H -2.015040 1.238660 -3.990950
H -1.989030 -3.991470 -3.558720
C -1.316280 -3.543080 -6.068830
H -0.552810 0.803430 -4.930040
H -1.112210 -3.327750 -7.114870
H -0.528500 -4.035610 -5.500440
H -3.108570 0.301790 6.021900
H -1.638480 0.489020 8.039390
H -4.273540 -0.606350 6.984660
O -4.149973 0.405551 -0.105171
H -1.862700 -0.191870 0.982420
S -5.082460 -0.883600 4.196000
C -3.378640 -0.708980 6.358240
N -1.964770 -0.420640 8.361830
H -3.687144 -0.071699 -0.827350
C -3.984030 -0.288260 1.142150
H -4.346280 -2.513117 0.164491
O -5.296669 -2.191499 0.320697
C -2.605960 -0.939400 1.268250
C -5.179380 -1.234540 1.380760
H -1.200120 -0.813570 8.906910
C -2.243350 -1.286960 7.203840
C -3.680070 -1.582020 5.143100
H -0.670310 -2.674520 -2.723420
H -2.426680 -1.146910 2.328230
C -5.094410 -1.983030 2.722770
S -2.302500 -2.480180 0.297210
H -1.361600 -1.449360 6.559980
H -2.809580 -1.631110 4.480750
H -2.535840 -2.273730 7.582970
H -3.933840 -2.601470 5.453160
H -4.179800 -2.582120 2.744810
H -5.948870 -2.662080 2.798110
H 0.101430 -3.373960 3.995690
C 0.072700 -2.466049 3.398920
H -0.179050 -2.550531 2.342510
C 0.290370 -1.272330 3.963460
H 0.507550 -1.198360 5.022580
O 0.316480 -0.100240 1.903270
C 0.245110 -0.033400 3.145540
H 0.935540 -0.184880 7.399160
C 1.702180 0.428030 6.927320
H 2.697810 0.390370 7.361790
N 0.082860 1.159580 3.777880
C 1.432110 1.194120 5.869970
H -0.621460 0.587500 5.682220
C 0.069700 1.310510 5.241490
H 2.219510 1.789600 5.410320
H -0.346070 2.303640 5.441580
H -8.547120 0.730050 -1.272900
H -6.212140 0.256380 -1.934220
C -8.347650 0.172700 -2.185350
C -7.030270 -0.088040 -2.562950
C -9.409700 -0.281060 -2.974020
C -6.749000 -0.805180 -3.736920
C -5.320580 -1.107330 -4.117420
H -10.436310 -0.077080 -2.679940
C -9.141870 -0.999500 -4.140970
C -7.820570 -1.260290 -4.515350
H -9.960260 -1.358270 -4.760790
H -7.617180 -1.823030 -5.424410
H -0.278350 5.906150 -0.526040
H -0.571050 4.278670 1.291630
C 0.598580 5.488240 -0.037620
C 0.435190 4.559569 0.995530
C 1.875860 5.872930 -0.445000
C 1.544720 3.992380 1.633870
C 1.431800 2.973450 2.744530
H 2.002780 6.587810 -1.253630
C 2.992170 5.322330 0.191630
C 2.824590 4.392310 1.215420
H 3.993960 5.611340 -0.116120
H 3.699310 3.968800 1.705430
C -4.682520 -2.081350 -3.110870
H -4.729720 -0.185210 -4.119190
H -5.182260 -3.052310 -3.165120
H -4.810907 -1.701562 -2.096297
H -5.280978 -1.533472 -5.125220
C 0.037970 2.372740 2.955940
H 1.776200 3.429540 3.682280
H 2.126050 2.151580 2.536990
H -0.634700 3.082270 3.445630
H -0.401750 2.091520 1.998250
H -6.092590 -0.622630 1.366480
H -4.039600 0.480510 1.925540
H 11.566100 -1.325250 -3.726560
N 11.769380 -1.333500 -2.727760
H 12.486830 -2.045750 -2.604720
H 9.226500 -0.536840 -3.196040
C 10.554660 -1.742060 -1.997970
C 9.463200 -0.679620 -2.132670
H 9.845300 0.277490 -1.755720
H 10.154050 -2.712810 -2.337470
H 10.820390 -1.858750 -0.939610
S 6.923560 0.229870 -1.547310
C 8.196110 -1.070380 -1.375440
H 2.842620 -1.166770 -0.707500
H 4.043730 -1.951920 1.194090
H 7.786640 -2.010050 -1.763890
C 3.315630 -1.150940 1.344940
C 3.119530 -0.393060 0.030520
H 8.411390 -1.205430 -0.309040
C 5.595330 -0.541680 -0.556970
C 4.355720 0.332500 -0.535980
H 5.347260 -1.509800 -1.005410
S 3.851690 -0.099110 2.761750
H 4.100400 0.614510 -1.566130
H 5.963080 -0.706900 0.461030
O 4.614244 1.540201 0.207339
H 2.361440 -1.600340 1.627510
H 3.283650 -0.864070 3.713380
H 1.457147 0.357908 0.811668
O 2.107516 0.604774 0.106672
H 3.730476 1.925010 0.359637
H -5.339360 -5.206838 2.182733
C -5.625004 -5.450596 1.147641
O -6.630140 -4.566027 0.650192
H -6.206673 -3.677161 0.559959
H -6.033280 -6.466635 1.130800
H -4.716051 -5.425636 0.528276
H -2.683690 3.816495 0.156869
C -3.443621 3.596899 0.922197
O -4.628567 3.047144 0.350957
H -4.429626 2.117076 0.090879
H -3.708777 4.536326 1.418322
H -2.999354 2.924258 1.671023
H 8.089344 3.023607 -1.114641
C 7.576454 3.837776 -0.584279
O 6.178678 3.867523 -0.891562
H 5.782132 3.024323 -0.608968
H 7.996974 4.795160 -0.908024
H 7.749482 3.715556 0.493197
H 7.988195 1.013789 1.165043
C 7.606436 1.106329 2.191679
O 6.569164 2.086840 2.277563
H 5.872882 1.824277 1.647000
H 8.421757 1.431869 2.844796
H 7.257137 0.119333 2.530502

168
Ethylene Phenyl Propagation Transition State -5019.81444523 Ha
H 3.858849 4.277816 -1.828308
H 1.550415 3.467717 -1.623492
C 3.565865 3.369342 -2.343583
H -0.329505 2.048132 -0.621798
C 2.254906 2.910130 -2.230248
O -2.433409 -0.663319 -2.403208
H 5.528406 2.998144 -3.149739
C 4.502833 2.646411 -3.083533
C -0.768559 2.082822 -1.619761
H -0.805099 3.105469 -2.000400
H -1.771099 1.655717 -1.583374
C 1.878842 1.718287 -2.861673
H -0.045867 -0.599931 -1.029819
C -1.871993 -1.718205 -2.761678
P 0.209368 1.050382 -2.714206
C 4.128291 1.460250 -3.720421
N -2.553777 -2.838276 -3.085748
C 0.326256 -0.649867 -2.058649
C 2.819317 0.994380 -3.610818
C -0.357409 -1.765630 -2.846618
H -2.382159 -3.411139 -5.798679
H 4.855941 0.891586 -4.292398
H 1.394767 -0.869186 -2.007543
C -1.913943 -4.002454 -3.723895
C -1.564356 -3.756974 -5.166379
C -0.519682 1.076690 -4.365476
H 2.540582 0.064481 -4.100500
H -2.636126 -4.821508 -3.653968
H -0.519952 2.111644 -4.717340
H -0.052058 -1.767351 -3.898548
H -1.540139 0.692770 -4.319761
H -1.028924 -4.310096 -3.158415
C -0.348237 -3.941184 -5.681743
H 0.081749 0.468186 -5.045341
H -0.145349 -3.769261 -6.735899
H 0.483953 -4.275269 -5.063735
H 0.002075 -2.715157 -2.438937
H -8.730558 -0.131468 -2.532337
H -6.396135 -0.168499 -3.351748
C -8.259699 -1.080594 -2.776958
C -6.942968 -1.100721 -3.241984
C -8.965602 -2.274861 -2.619623
C -6.310368 -2.309866 -3.557995
C -4.861852 -2.338104 -3.980276
H -9.989304 -2.262048 -2.254060
C -8.347740 -3.487431 -2.937723
C -7.032042 -3.502669 -3.402524
H -8.890702 -4.422391 -2.821875
H -6.558520 -4.451488 -3.647055
C -3.995492 -2.894280 -2.836927
H -4.521471 -1.328005 -4.226745
H -4.249616 -3.940963 -2.650734
H -4.188037 -2.352509 -1.911511
H -4.732847 -2.963409 -4.871879
H 12.476147 -1.108499 0.319814
N 12.200220 -1.128024 1.300867
H 12.791183 -1.835923 1.733070
H 10.146820 -0.338018 -0.268763
C 10.791700 -1.555099 1.390999
C 9.869339 -0.498507 0.782081
H 10.019177 0.454625 1.304770
H 10.602547 -2.523843 0.897208
H 10.545500 -1.684356 2.452621
S 7.335106 0.385511 0.153375
C 8.402398 -0.913051 0.866160
H 3.107100 -0.725986 -0.803100
H 3.677824 -1.977013 1.161527
H 8.229627 -1.849742 0.324108
C 2.943501 -1.172319 1.247103
C 3.181382 -0.147338 0.135111
H 8.105306 -1.062960 1.910794
C 5.711343 -0.372859 0.499490
C 4.574050 0.537722 0.084845
H 5.636727 -1.313373 -0.057184
S 2.979531 -0.526732 2.968496
H 4.726772 0.860642 -0.953922
H 5.652229 -0.597057 1.569211
O 4.551863 1.720794 0.909105
H 1.954618 -1.611898 1.104580
H 1.681877 -0.788674 3.239997
H 1.385956 0.649797 0.591686
O 2.247078 0.913998 0.135342
H 3.608102 1.993639 0.865532
H -0.941800 -3.296100 2.216500
H -0.270000 -2.222000 0.898200
C -0.849200 -2.293000 1.811400
S -2.867400 -2.403200 0.637800
C -0.782300 -1.216000 2.709500
O -0.057600 0.297400 1.048500
H -1.179000 -1.345300 3.709400
C -0.437800 0.089600 2.248900
C -3.142000 -0.611000 0.774400
H -3.870856 -0.330735 -1.525568
H -2.369700 -0.103600 0.190600
H 1.333900 -0.693000 6.688800
H -6.024537 -1.600227 -0.603825
C 0.441600 -0.432800 6.124300
O -6.228296 -1.754746 0.336733
H -0.420100 -1.089600 6.233200
O -4.705259 -0.066108 -1.063165
H -2.963000 -0.327200 1.818900
H -4.751200 -1.610300 2.602700
H 1.796100 2.205300 2.641800
C 0.403300 0.637300 5.329700
C -4.482700 -0.014000 0.360200
N -0.529000 1.180800 3.096800
H 1.286200 1.266600 5.221000
C -5.765100 -0.576500 1.014600
C -5.599900 -0.929200 2.488800
H 3.594000 4.021400 2.398300
C -0.798400 1.057300 4.525400
C 1.105300 3.048700 2.748100
H -3.705700 -0.811600 4.650200
C 2.885300 4.500700 1.725500
H -1.625300 0.360500 4.692400
H -0.531800 2.431100 1.480100
C -0.318600 2.511800 2.545000
H -6.507000 -1.429500 2.843000
H 4.397000 5.711200 0.788800
C 3.339700 5.459300 0.822600
C 1.530900 4.135700 1.784900
H -4.426600 1.045000 0.661300
H -2.668300 -0.487700 6.836000
C -4.585900 -0.245300 4.977100
H 1.220900 3.410500 3.779100
H -6.542200 0.201100 0.913700
H -5.314000 -0.955300 5.385100
C 2.441300 6.085500 -0.046600
C 0.639900 4.782700 0.918900
S -5.303600 0.560900 3.505300
H -1.138100 2.042100 4.868500
C 1.089900 5.745600 0.009500
C -3.481200 0.155300 7.213400
H 2.793300 6.825500 -0.760800
H -1.057000 3.189100 2.990800
H -4.176600 -0.499800 7.752600
H -0.417400 4.536700 0.936900
C -4.198700 0.795200 6.024100
H 0.378900 6.224500 -0.659700
H -3.539000 1.543800 5.566400
H -2.545400 0.735700 8.939600
N -3.003700 1.187300 8.150200
H -2.276200 1.736400 7.693700
H -5.088800 1.329800 6.376900
H -5.913675 -4.140955 3.234229
C -5.338603 -4.644445 2.440937
O -5.942615 -4.472595 1.156657
H -5.838376 -3.533234 0.899359
H -5.320723 -5.718146 2.656628
H -4.311986 -4.253124 2.450743
H -3.795268 2.554805 -3.079598
C -4.438227 3.051479 -2.336792
O -5.632367 2.310055 -2.086032
H -5.351698 1.430076 -1.741896
H -4.727002 4.030715 -2.731621
H -3.852598 3.208101 -1.417852
H 7.685555 3.242968 1.352901
C 7.088550 4.115463 1.052066
O 6.260191 3.817945 -0.073621
H 5.648415 3.105640 0.200303
H 7.764098 4.925240 0.757630
H 6.497781 4.446964 1.918267
H 7.301061 1.197847 3.025701
C 6.554878 1.158488 3.831717
O 5.483262 2.073624 3.599552
H 5.114265 1.872750 2.716779
H 7.034537 1.442627 4.773736
H 6.192563 0.122899 3.925344

168
Ethylene Phenyl Propagation End / Chain Transfer Start -5019.81789476 Ha
H 2.073550 5.112560 -0.153090
H 0.120270 3.771930 -0.818650
C 2.183440 4.344560 -0.911610
H -1.454560 1.931140 -0.751820
C 1.079180 3.582890 -1.286900
O -2.390190 -0.762970 -2.736550
H 4.293550 4.679460 -1.172410
C 3.431200 4.096020 -1.481630
C -1.620950 2.098390 -1.819960
H -1.756580 3.161610 -2.033490
H -2.485620 1.535190 -2.165200
C 1.222000 2.567610 -2.241430
H 0.074390 -0.288620 -1.214980
C -1.589080 -1.687510 -2.976728
P -0.168590 1.513990 -2.700040
C 3.577500 3.089030 -2.438510
N -1.980400 -2.974680 -3.103951
C 0.340910 -0.180230 -2.273880
C 2.477580 2.325020 -2.820220
C -0.117930 -1.358230 -3.134630
H -1.546580 -3.821760 -5.721140
H 4.549730 2.890590 -2.880940
H 1.432840 -0.144050 -2.321240
C -1.079960 -4.045440 -3.575060
C -0.711280 -3.912670 -5.026900
C -0.450400 1.644650 -4.476370
H 2.604750 1.537750 -3.558930
H -1.622310 -4.982740 -3.418100
H -0.677350 2.685410 -4.720460
H 0.080730 -1.176420 -4.196950
H -1.294090 1.005970 -4.749490
H -0.183280 -4.090680 -2.949090
C 0.542260 -3.911320 -5.480740
H 0.444290 1.327700 -5.018110
H 0.761960 -3.836480 -6.542840
H 1.390940 -3.987400 -4.802520
H -3.518680 2.512310 4.472750
H -2.322670 3.278750 6.509370
H -5.086010 2.816100 5.222730
O -4.778485 -0.381460 -1.477581
H -2.485930 -0.018230 -0.186120
S -5.515190 1.211250 2.792800
C -4.291870 2.067190 5.113240
N -3.109750 2.974600 7.081310
H -3.896945 -0.592114 -1.873675
C -4.619710 0.002220 -0.098130
H -5.913636 -1.936027 -0.676306
O -6.165402 -1.870656 0.262847
C -3.266550 -0.406190 0.469420
C -5.873430 -0.513920 0.640780
H -2.711240 2.743490 7.989480
C -3.695220 1.759490 6.486960
C -4.837430 0.810190 4.441750
H 0.507290 -2.211590 -2.864750
H -3.134690 0.083110 1.438400
C -5.759630 -0.487080 2.160770
S -2.935790 -2.186650 0.681000
H -2.966600 0.937670 6.386520
H -4.039690 0.072150 4.300550
H -4.486060 1.400870 7.157440
H -5.622460 0.349610 5.051640
H -4.904690 -1.096330 2.469300
H -6.668640 -0.911760 2.597870
H -0.829130 -3.044260 1.401960
C -1.082390 -2.016600 1.119430
H -0.585770 -1.782450 0.176070
C -0.767140 -1.029090 2.166630
H -1.077610 -1.272930 3.175050
O -0.061680 0.653700 0.656990
C -0.406600 0.286740 1.846030
H -1.262980 -1.125940 5.926330
C -0.221270 -0.814000 5.853760
H 0.497980 -1.354440 6.464680
N -0.364140 1.265420 2.846430
C 0.150690 0.179730 5.045820
H -1.780770 0.490960 4.179090
C -0.804810 0.990610 4.203360
H 1.201390 0.456010 4.970950
H -0.958520 1.964130 4.688110
H -8.580820 -2.128410 -2.639700
H -6.279210 -1.524260 -3.326350
C -7.895440 -2.903980 -2.972950
C -6.599220 -2.562010 -3.364050
C -8.309990 -4.237620 -3.008210
C -5.696420 -3.544280 -3.793810
C -4.271610 -3.185730 -4.134710
H -9.319030 -4.505470 -2.705150
C -7.419790 -5.225010 -3.438810
C -6.123400 -4.879000 -3.825460
H -7.734840 -6.265200 -3.472960
H -5.433110 -5.652530 -4.156810
H 1.721290 7.462490 2.951360
H 0.655780 5.343330 3.645040
C 2.222040 6.517360 2.753830
C 1.619240 5.319000 3.140240
C 3.469930 6.505030 2.123540
C 2.240070 4.084320 2.892040
C 1.577900 2.790260 3.292110
H 3.942840 7.437720 1.825980
C 4.101380 5.284070 1.879050
C 3.485140 4.087690 2.249690
H 5.068950 5.260860 1.383360
H 3.965110 3.141410 2.018580
C -3.388120 -3.320720 -2.881780
H -4.210990 -2.155850 -4.500660
H -3.413610 -4.352160 -2.519710
H -3.766748 -2.691565 -2.077181
H -3.892326 -3.845997 -4.922097
C 0.220640 2.570190 2.587550
H 1.424000 2.779990 4.378990
H 2.226440 1.946840 3.040900
H -0.485780 3.349740 2.907910
H 0.354670 2.661070 1.510280
H -6.716030 0.124050 0.325050
H -4.641520 1.101300 -0.025980
H 11.937370 -1.662890 -2.661400
N 11.808460 -2.402880 -1.972340
H 12.246330 -3.228050 -2.378030
H 9.836710 -0.563690 -1.805830
C 10.364470 -2.654740 -1.809140
C 9.676100 -1.446840 -1.172320
H 10.143450 -1.237140 -0.201930
H 9.859030 -2.894990 -2.760440
H 10.246140 -3.528070 -1.155250
S 7.392720 -0.222700 -0.217400
C 8.177690 -1.679480 -0.992890
H 3.143090 -0.065080 -1.054320
H 3.353810 -2.184970 0.166660
H 7.694590 -1.856890 -1.960680
C 2.723220 -1.379970 0.554440
C 3.241480 -0.023800 0.047600
H 7.996580 -2.551830 -0.354350
C 5.658590 -0.800350 -0.197310
C 4.726650 0.288850 0.308349
H 5.378310 -1.072610 -1.221140
S 2.588530 -1.587660 2.377790
H 4.929990 1.219310 -0.246910
H 5.588010 -1.689100 0.437790
O 4.953990 0.539477 1.712576
H 1.717240 -1.534700 0.159230
H 1.216160 -1.345250 2.435510
H 1.549122 0.891938 0.592056
O 2.538633 1.074669 0.578582
H 4.074358 0.759382 2.073729
H -5.910938 -3.374197 3.710099
C -5.256200 -4.028552 3.114241
O -5.786431 -4.263752 1.806970
H -5.765985 -3.418144 1.316352
H -5.184422 -4.997595 3.618449
H -4.256260 -3.575016 3.065213
H -4.398382 0.471652 -4.648027
C -4.832776 1.444057 -4.376016
O -5.872457 1.310659 -3.403690
H -5.514840 0.770460 -2.665475
H -5.271137 1.893670 -5.272297
H -4.022229 2.099223 -4.021950
H 6.887076 1.869633 4.275766
C 6.672153 2.791836 3.716129
O 6.831178 2.603644 2.307210
H 6.213554 1.892979 2.043688
H 7.382938 3.563556 4.027412
H 5.657209 3.131264 3.969899
H 7.273537 -2.234454 2.164234
C 6.587505 -2.381000 3.011604
O 6.255185 -1.141498 3.639949
H 5.782242 -0.595459 2.981692
H 7.085502 -3.006020 3.759338
H 5.691236 -2.910906 2.655672

168
Ethylene Phenyl Chain Transfer Transition State -5019.81539039 Ha
H 1.889076 5.157083 0.027024
H 0.157591 3.720201 -0.959906
C 2.176649 4.367185 -0.658219
H -1.295958 1.774477 -1.048204
C 1.196845 3.549695 -1.215667
O -1.739677 -0.989329 -3.039563
H 4.284050 4.773203 -0.495736
C 3.521657 4.147706 -0.951359
C -1.279507 1.902690 -2.133496
H -1.426357 2.950924 -2.404153
H -2.045607 1.286579 -2.597261
C 1.562999 2.505872 -2.075179
H 0.406996 -0.406666 -1.197516
C -0.880640 -1.887010 -3.159798
P 0.327186 1.373906 -2.739703
C 3.891160 3.116249 -1.818274
N -1.205592 -3.184955 -3.328673
C 0.841642 -0.287983 -2.196694
C 2.916847 2.295755 -2.381188
C 0.581421 -1.496309 -3.100095
H -0.428803 -4.016471 -5.867841
H 4.938673 2.942578 -2.048428
H 1.923718 -0.200805 -2.064972
C -0.212766 -4.219731 -3.680643
C 0.320665 -4.066560 -5.078039
C 0.335313 1.457124 -4.541034
H 3.216479 1.489944 -3.046228
H -0.732774 -5.177662 -3.585861
H 0.083862 2.475689 -4.846506
H 0.935918 -1.315885 -4.121083
H -0.404995 0.756181 -4.934457
H 0.602706 -4.226627 -2.951020
C 1.618273 -3.999041 -5.376381
H 1.326982 1.196113 -4.918915
H 1.961058 -3.909651 -6.404189
H 2.381097 -4.034288 -4.599998
H 1.191639 -2.318366 -2.720331
H -7.834528 -2.160275 -4.247031
H -5.447920 -1.724313 -4.721346
C -7.118455 -2.977217 -4.201312
C -5.769938 -2.731368 -4.471522
C -7.543300 -4.264455 -3.867156
C -4.825449 -3.764526 -4.412519
C -3.356462 -3.485795 -4.619348
H -8.591142 -4.456509 -3.651015
C -6.611787 -5.304718 -3.813660
C -5.265843 -5.055281 -4.085036
H -6.933840 -6.311450 -3.558652
H -4.547421 -5.871332 -4.039565
C -2.617303 -3.579645 -3.273215
H -3.216973 -2.483731 -5.036001
H -2.648083 -4.606464 -2.900076
H -3.107362 -2.956279 -2.526166
H -2.923999 -4.204540 -5.325509
H 12.712300 -2.359400 0.784700
H 10.460700 -2.348800 -0.153900
N 12.131500 -1.539200 0.949200
H 10.509900 -2.701400 1.578300
C 10.712300 -1.922200 0.832500
H 12.359800 -0.891400 0.196100
C 9.806400 -0.719600 1.098000
H 8.099100 -1.451500 -0.026200
H 8.074800 -1.882300 1.696500
C 8.330300 -1.090600 0.982700
H 10.041900 0.077000 0.379000
H 10.017700 -0.323800 2.099400
H 5.614700 -0.833500 0.062700
H 5.503800 -1.215600 1.801000
H 3.423400 -1.986500 1.068000
S 7.275300 0.359200 1.329900
C 5.637001 -0.409500 1.072900
C 2.640900 -1.234000 1.212300
H 1.802400 -1.521300 0.570500
H -1.012900 -3.244100 1.210600
H 3.321000 -0.023100 -0.391000
S 2.012300 -1.327600 2.940400
C 4.527900 0.617200 1.220200
C 3.167700 0.120500 0.696200
H -0.559100 -1.969700 0.062800
C -1.205700 -2.208600 0.908600
S -2.952300 -2.336800 0.209700
H 4.772400 1.496500 0.599500
H 0.468500 -1.375200 2.545600
O 4.417280 1.036379 2.598106
C -1.008000 -1.248400 2.038400
O 2.286194 1.197486 0.937524
H 3.459412 1.151625 2.745901
H -1.606400 -1.472500 2.918400
H 1.342926 0.900853 0.828519
O -0.262600 0.492900 0.626900
C -0.799200 0.134100 1.726600
C -3.237000 -0.567500 -0.147900
H -0.745700 -1.369600 6.478200
C -1.364200 -0.895600 5.720300
H -2.375200 -1.282300 5.594700
H -3.333300 -0.032300 0.800600
C -0.907400 0.108100 4.970400
H -5.280300 -1.220000 1.459500
H 0.114900 0.461600 5.089300
N -1.053000 1.105200 2.674100
H 1.357200 2.024700 3.312000
C -6.042800 -0.622000 0.951000
H 3.249700 3.350900 2.855400
C -1.735600 0.821600 3.932700
H -2.651900 0.252800 3.737600
H -7.028000 -1.033100 1.191600
H -0.259200 2.549900 1.431200
C -0.568300 2.465300 2.471900
C 0.618300 2.827400 3.386500
C 2.633500 4.242000 2.791800
H -4.859900 0.015900 3.418200
H 4.298800 5.502400 2.271700
C 1.254800 4.147100 3.021600
H 0.276100 2.860300 4.429800
C 3.227600 5.459000 2.454000
H -2.047500 1.792900 4.337200
S -5.933400 1.096100 1.565600
C -5.671000 0.748500 3.339500
H -1.401000 3.160600 2.635600
H -6.577500 0.295200 3.755300
H -4.310000 0.974600 5.676100
C 0.482600 5.311900 2.892600
C 2.446700 6.608200 2.319100
C -5.312100 2.031400 4.083200
H -4.411700 2.471300 3.633300
C -5.062500 1.774500 5.569400
C 1.068600 6.528300 2.537500
H -0.589100 5.270800 3.072100
H 2.903600 7.553800 2.037700
H -5.984200 1.405200 6.036000
H -6.115700 2.770100 3.974800
H -3.778200 3.338300 5.883600
N -4.675100 3.022600 6.250800
H -4.511000 2.828400 7.236900
H 0.447700 7.414900 2.433200
O -6.016878 -2.068422 -0.937788
H -5.626556 -2.153445 -1.827025
H -2.333800 -0.199000 -0.633600
H -3.350454 -0.834796 -2.576094
O -4.297755 -0.618520 -2.380747
C -5.820100 -0.698100 -0.554500
C -4.436300 -0.193600 -1.016200
H -6.574500 -0.078700 -1.068400
H -4.474900 0.907300 -0.982400
H -6.626009 -3.529331 2.386867
C -5.820764 -4.178908 2.010864
O -5.972404 -4.463219 0.617719
H -5.874673 -3.621571 0.128959
H -5.866269 -5.131992 2.547516
H -4.854777 -3.697740 2.220306
H -3.326058 0.156500 -5.418610
C -3.829846 1.121450 -5.264382
O -5.046374 0.975989 -4.528373
H -4.839672 0.448287 -3.725049
H -4.079915 1.544132 -6.242367
H -3.127372 1.804450 -4.762841
H 6.099159 2.621837 5.230205
C 5.807122 3.508382 4.648887
O 6.029732 3.318625 3.249432
H 5.504325 2.539853 2.979748
H 6.421630 4.355930 4.967922
H 4.754124 3.741073 4.866439
H 6.658638 -1.665874 3.896549
C 5.794771 -1.655381 4.578678
O 5.398839 -0.322848 4.908583
H 5.055235 0.089147 4.090517
H 6.083676 -2.155208 5.508775
H 4.970104 -2.218472 4.117234

168
Ethylene Phenyl Chain Transfer End / Product Decomplexation Start -5019.85244522 Ha
H 3.769610 4.073410 -1.908900
H 1.600460 2.913500 -1.853910
C 3.657160 3.122540 -2.422040
H -0.036360 1.104860 -0.929930
C 2.426770 2.466890 -2.394450
O -1.863500 -1.420710 -2.951400
H 5.702530 3.058610 -3.099510
C 4.742230 2.550590 -3.088830
C -0.431240 1.220180 -1.939830
H -0.517230 2.273910 -2.210900
H -1.399220 0.733680 -2.026520
C 2.277640 1.232430 -3.040440
H 0.638560 -1.421000 -1.500320
C -1.262270 -2.492350 -3.169940
P 0.690410 0.372420 -3.054710
C 4.595350 1.321420 -3.736300
N -1.902740 -3.681080 -3.222480
C 0.933180 -1.364810 -2.550440
C 3.366880 0.663630 -3.716490
C 0.242350 -2.462720 -3.367410
H -1.690680 -4.720710 -5.797600
H 5.437670 0.870250 -4.252740
H 2.010970 -1.539010 -2.574760
C -1.241600 -4.932460 -3.646260
C -0.879690 -4.946840 -5.105630
C 0.066390 0.477510 -4.744780
H 3.266740 -0.293630 -4.221500
H -1.957610 -5.733240 -3.436930
H -0.010640 1.534370 -5.013120
H 0.444500 -2.358920 -4.439210
H -0.912760 -0.000500 -4.802750
H -0.362100 -5.124140 -3.024290
C 0.340070 -5.223030 -5.567120
H 0.768140 -0.015490 -5.422570
H 0.552180 -5.245800 -6.633090
H 1.166470 -5.439040 -4.891670
H -1.779870 3.763490 1.975370
H -0.150290 4.626980 3.707660
H -2.908070 5.033810 2.441770
O -4.313056 -0.308894 -2.409000
H -2.376120 -0.828290 -0.634810
S -4.194000 2.980250 0.700160
C -2.589830 4.010500 2.674630
N -0.946990 4.935940 4.263530
H -3.495105 -0.803476 -2.659967
C -4.064140 0.370880 -1.173890
H -6.197987 -0.735581 -1.363135
O -6.409388 -0.111865 -0.647097
C -3.307440 -0.501130 -0.170830
C -5.413740 0.925750 -0.698070
H -0.622080 4.911680 5.228220
C -2.042670 3.965070 4.101630
C -3.753890 3.041920 2.471780
H 0.695350 -3.410260 -3.071320
H -3.043870 0.115800 0.690020
C -5.360650 1.568540 0.685950
S -4.172680 -2.020430 0.381020
H -1.734770 2.930470 4.334670
H -3.477900 2.028440 2.782950
H -2.838610 4.225330 4.810180
H -4.626030 3.347020 3.059150
H -5.028620 0.834700 1.426930
H -6.361750 1.908970 0.965660
H -3.251890 -4.162860 0.656900
C -2.773480 -3.182390 0.572390
H -2.179750 -3.174670 -0.345390
C -1.869940 -2.946290 1.789160
H -2.464500 -2.945650 2.700470
O -0.244420 -1.637610 0.643470
C -1.034650 -1.689670 1.596330
H -3.317300 -2.596290 5.163550
C -2.287260 -2.366270 5.432840
H -1.864550 -2.902990 6.278430
N -1.224110 -0.632370 2.434880
C -1.578220 -1.461760 4.756640
H -3.114870 -1.009310 3.316710
C -2.118060 -0.660370 3.604850
H -0.544220 -1.255680 5.032570
H -2.231140 0.382680 3.920650
H -8.346610 -1.716080 -3.145190
H -5.978550 -1.583660 -3.862130
C -7.769490 -2.628440 -3.276910
C -6.436740 -2.552760 -3.686760
C -8.360750 -3.871290 -3.036800
C -5.674000 -3.714410 -3.864300
C -4.212710 -3.635460 -4.232780
H -9.398290 -3.931790 -2.718000
C -7.610940 -5.036680 -3.215630
C -6.278570 -4.956090 -3.625500
H -8.063930 -6.009030 -3.037370
H -5.699770 -5.867600 -3.763140
H 3.270470 4.493050 4.527650
H 2.108372 2.333498 4.840908
C 2.661352 4.087179 3.724009
C 2.005443 2.870084 3.900073
C 2.537380 4.783150 2.518470
C 1.222203 2.312729 2.878810
C 0.590598 0.956420 3.093068
H 3.046200 5.733380 2.378440
C 1.751880 4.246920 1.497640
C 1.102220 3.023670 1.677730
H 1.644350 4.778360 0.555070
H 0.516030 2.619230 0.860990
C -3.346790 -3.740460 -2.964760
H -3.992680 -2.688510 -4.736310
H -3.544320 -4.690160 -2.459150
H -3.614420 -2.944831 -2.269632
H -3.952588 -4.448075 -4.919775
C -0.556990 0.636780 2.138860
H 0.245290 0.892330 4.131750
H 1.367460 0.191500 2.964702
H -1.315330 1.427620 2.170110
H -0.180740 0.561450 1.121480
H -5.724660 1.681650 -1.437710
H -3.416580 1.244060 -1.345630
H 10.297260 4.392760 4.897600
N 10.578110 3.413760 4.938840
H 11.590620 3.419020 4.829200
H 8.058940 3.671420 3.987170
C 9.973690 2.697130 3.799970
C 8.452130 2.646380 3.941200
H 8.195690 2.160300 4.891140
H 10.228410 3.146490 2.824570
H 10.373330 1.675020 3.794600
S 5.982830 1.852300 2.994020
C 7.797390 1.900530 2.780480
H 3.808140 1.090680 -0.588240
H 5.296260 -0.926870 -0.457410
H 8.023220 2.394130 1.827930
C 4.206730 -1.016150 -0.537830
C 3.553050 0.239200 0.052850
H 8.168370 0.870130 2.726730
C 5.526760 0.942550 1.476730
C 4.031130 0.606929 1.474792
H 5.780630 1.565820 0.610630
S 3.623450 -2.573680 0.261380
H 3.470400 1.503931 1.763268
H 6.118710 0.022450 1.432060
O 3.739802 -0.422190 2.434714
H 3.974300 -1.047320 -1.607450
H -1.161610 -3.781650 1.857560
H 1.916144 -0.777663 0.293159
O 2.129448 0.138323 0.014553
H 3.659989 -1.275995 1.907286
H -6.794943 0.105231 3.123170
C -6.826870 -0.977566 2.929959
O -7.557279 -1.286969 1.739980
H -7.066711 -0.929199 0.975016
H -7.342545 -1.461855 3.764780
H -5.796748 -1.358538 2.881081
H -3.103138 0.869957 -5.436145
C -3.518236 1.774224 -4.966808
O -4.827397 1.544733 -4.441135
H -4.730423 0.871125 -3.734686
H -3.596435 2.554826 -5.729405
H -2.820002 2.119140 -4.189321
H 3.936837 -1.203640 5.700329
C 3.499528 -0.212597 5.881867
O 4.493338 0.819054 5.862849
H 4.831954 0.908540 4.952533
H 3.046595 -0.202332 6.878288
H 2.716110 -0.036021 5.134728
H 7.420640 -1.607530 2.508668
C 6.655823 -2.337391 2.817989
O 5.810448 -1.813810 3.846793
H 5.169149 -1.205187 3.422317
H 7.168008 -3.216416 3.224022
H 6.071026 -2.636658 1.935906

94
Ethylene Phenyl Product Decomplexation End Complex 1 -2836.31176905 Ha
H 9.135700 -0.565143 -12.256662
H 6.929568 -1.658356 -12.023782
C 8.853176 -1.357554 -12.944318
H 4.505429 -2.057318 -12.293589
C 7.609721 -1.972893 -12.813505
O 3.139393 -4.823573 -12.240867
H 10.698157 -1.271969 -14.058246
C 9.730546 -1.756063 -13.957039
C 4.445599 -2.456078 -13.317513
H 4.720928 -1.689189 -14.046274
H 3.441171 -2.828630 -13.505185
C 7.241155 -2.997285 -13.701830
H 5.664162 -4.096023 -11.109490
C 3.603595 -5.880894 -11.773557
P 5.639652 -3.797475 -13.448807
C 9.364333 -2.774141 -14.839261
N 2.801837 -6.841179 -11.264864
C 5.876285 -4.789256 -11.933096
C 8.122287 -3.399191 -14.713169
C 5.101439 -6.098063 -11.785461
H 2.863883 -9.214863 -12.726073
H 10.043673 -3.084507 -15.628320
H 6.947571 -5.011789 -11.915989
C 3.296952 -8.159465 -10.833982
C 3.649964 -9.058740 -11.987046
C 5.262273 -4.855263 -14.854683
H 7.849579 -4.191150 -15.403342
H 2.489883 -8.610528 -10.247989
H 5.270193 -4.254611 -15.767509
H 5.353267 -6.797378 -12.590973
H 4.266498 -5.277404 -14.703788
H 4.149628 -8.034057 -10.159740
C 4.835892 -9.650833 -12.133420
H 5.997394 -5.659635 -14.930894
H 5.044536 -10.308117 -12.974038
H 5.637535 -9.497835 -11.412203
H 5.426895 -6.580085 -10.859474
H -2.337605 -3.283645 -12.811679
H -0.067636 -4.272289 -12.892785
C -2.209826 -4.355647 -12.680835
C -0.931795 -4.912529 -12.729153
C -3.323468 -5.173427 -12.464833
C -0.742278 -6.293578 -12.565505
C 0.652633 -6.865305 -12.570111
H -4.320381 -4.741402 -12.428634
C -3.146770 -6.548667 -12.297849
C -1.864131 -7.102117 -12.345955
H -4.007152 -7.192232 -12.130371
H -1.731516 -8.174158 -12.213948
C 1.360241 -6.575927 -11.231532
H 1.240440 -6.403852 -13.370260
H 0.927058 -7.185268 -10.433995
H 1.221505 -5.524924 -10.972964
H 0.625308 -7.945012 -12.750068
H 1.217595 -0.752272 -1.082394
N 1.345276 -1.744294 -0.885989
H 1.778991 -1.783404 0.034627
H 1.384951 -1.267123 -3.545425
C 2.274615 -2.310962 -1.881035
C 1.643689 -2.299749 -3.274072
H 0.707488 -2.871630 -3.249451
H 3.240299 -1.778092 -1.921020
H 2.492817 -3.345744 -1.587981
S 1.793963 -2.863157 -5.973113
C 2.585320 -2.882481 -4.325055
H 1.407765 -2.197373 -8.705062
H 3.382151 -1.039354 -8.154498
H 3.510748 -2.298641 -4.383093
C 3.339738 -1.435214 -9.176404
C 2.320677 -2.580541 -9.181151
H 2.846823 -3.918290 -4.079890
C 3.164855 -3.567678 -6.956095
C 2.752618 -3.839326 -8.405703
H 4.021206 -2.886471 -6.932218
S 5.053731 -1.844290 -9.743960
H 1.914192 -4.546636 -8.415197
H 3.461316 -4.517497 -6.499586
O 3.834451 -4.487312 -9.089573
H 2.934425 -0.636923 -9.806817
H 2.581114 -3.533728 -10.917261
O 1.905907 -2.958051 -10.504463
H 4.483126 -3.738390 -9.307066
H 2.804784 -0.146172 -12.438581
C 1.713451 -0.014610 -12.411621
O 1.022600 -1.260418 -12.506881
H 1.342989 -1.834707 -11.774054
H 1.417089 0.597296 -13.269982
H 1.453325 0.530315 -11.491050
H 6.572335 -5.201470 -7.358204
C 6.579963 -6.039500 -8.070930
O 5.285466 -6.627055 -8.211951
H 4.677880 -5.900752 -8.491195
H 7.259744 -6.811362 -7.696488
H 6.970977 -5.670249 -9.031650

74
Ethylene Phenyl Product Decomplexation End Complex 2 -2183.52299845 Ha
H -4.270126 9.131713 14.155232
H -3.764874 10.999687 15.771276
H -5.518716 10.180125 13.472259
O -6.655361 4.681414 8.895584
H -4.255037 4.410763 10.174513
S -6.023178 7.607256 12.300695
C -5.324609 9.424864 14.244251
N -4.748666 11.266137 15.777567
H -6.595810 3.713390 9.010306
C -6.221083 5.272678 10.137557
H -8.559894 4.095878 10.384542
O -8.260064 4.432430 11.242033
C -5.143759 4.427236 10.810017
C -7.453263 5.598436 11.003015
H -4.914695 11.660393 16.701787
C -5.564121 10.049478 15.618454
C -6.217202 8.208195 14.015063
H -4.864965 4.881338 11.760486
C -7.121529 6.154204 12.384184
S -5.676878 2.689737 11.043946
H -5.364361 9.292088 16.395063
H -5.956790 7.398428 14.706706
H -6.619608 10.335090 15.710110
H -7.271575 8.461767 14.170178
H -6.650031 5.372620 12.988788
H -8.052930 6.452648 12.873260
H -4.257291 0.810202 10.916915
C -4.058996 1.851309 11.187128
H -3.372891 2.270869 10.445098
C -3.452856 1.904864 12.596590
H -4.157936 1.492456 13.317171
O -1.974320 3.765707 12.384581
C -2.976067 3.306341 12.952643
H -6.098159 1.177566 15.248159
C -5.258577 1.444459 15.888370
H -5.023983 0.772514 16.710144
N -3.692071 4.040339 13.851633
C -4.555562 2.557796 15.675243
H -5.599386 3.115497 13.881361
C -4.872110 3.538683 14.580097
H -3.713993 2.811100 16.319549
H -5.340270 4.424142 15.025160
H -0.101745 9.491063 14.581197
H -0.659875 7.120294 14.139531
C -0.844226 8.987353 15.195345
C -1.161489 7.651927 14.945621
C -1.471260 9.673867 16.239365
C -2.113688 6.980960 15.727290
C -2.467899 5.543273 15.439872
H -1.217711 10.711526 16.441766
C -2.422881 9.017121 17.022102
C -2.746084 7.684013 16.760129
H -2.918528 9.543406 17.833625
H -3.491785 7.179269 17.370728
C -3.274078 5.414463 14.136782
H -3.049165 5.136698 16.273803
H -1.560277 4.935704 15.343027
H -4.173185 6.036353 14.190534
H -2.678093 5.765534 13.294303
H -8.047117 6.337831 10.448069
H -5.756572 6.228950 9.866973
H -2.560247 1.268124 12.605680
H -3.848330 3.401138 7.517051
C -3.590044 4.443815 7.280387
O -4.733929 5.193756 6.861442
H -5.433160 5.056693 7.533037
H -2.872652 4.443474 6.454031
H -3.103013 4.894097 8.159120
H -9.596103 4.222313 14.387717
C -8.690660 3.665673 14.668774
O -8.268990 2.773059 13.638538
H -8.169137 3.286524 12.814906
H -8.909726 3.062731 15.555178
H -7.905598 4.389982 14.934280