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-0.211536 2.222853 2.501752 H -1.614508 5.046229 -1.623223 F -1.987378 6.164562 0.721597 18 (PhB(OH)2)(CsF), E(wB97XD/BSII)=-528.3735096 Cs 1.206033 0.805300 1.170189 F -0.560376 3.097854 0.561236 C 3.424188 4.248285 -0.175489 C 4.367693 4.139847 0.845842 C 3.934136 3.967451 2.159086 C 2.568905 3.893462 2.438656 C 1.595696 3.987745 1.431770 C 2.064180 4.172540 0.120583 H 3.752402 4.392938 -1.202591 H 5.429718 4.199706 0.621812 H 4.662291 3.891008 2.963846 H 2.237142 3.729529 3.462091 H 1.333627 4.236884 -0.682846 B -0.006780 3.761095 1.737679 O -0.098351 2.799200 2.870569 H -0.935873 3.014191 3.295088 O -0.772433 4.956302 1.976228 H -0.204411 5.620282 2.374830 122 5-C3, E(wB97XD/BSII)=-3242.1640132 C 0.179824 -2.627995 -0.706741 C 0.068352 -2.359412 -2.086286 C 1.194850 -2.510494 -2.891553 C 2.414021 -2.947149 -2.392291 C 2.498380 -3.218257 -1.030018 C 1.406422 -3.081525 -0.173240 C -1.089761 -2.770294 0.090888 C -1.654204 -4.069303 -0.049158 C -2.845022 -4.414394 0.561967 C -3.517915 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1.888656 -2.098181 F -5.034642 2.950791 3.149741 F -2.803611 2.002774 2.115284 F -6.205938 5.204698 2.163427 F -5.052103 6.493894 0.067873 H -2.884814 5.443512 -0.843484 114 7-C2, E(wB97XD/BSII)=-2845.5384797 C 0.632182 -2.094151 -0.586079 C 0.963646 -1.616551 -1.873507 C 2.150276 -0.903348 -2.049626 C 3.017342 -0.626973 -0.997981 C 2.658658 -1.075296 0.271159 C 1.498342 -1.815178 0.495301 C -0.441894 -3.148670 -0.452576 C 0.007038 -4.470896 -0.680411 C -0.883460 -5.532272 -0.671074 C -2.237931 -5.306580 -0.432055 C -2.688704 -4.019694 -0.183370 C -1.798460 -2.924785 -0.170535 H 2.414588 -0.562783 -3.048689 H 3.318214 -0.874078 1.112669 H -0.548762 -6.546764 -0.852946 H -2.917516 -6.150502 -0.441946 O -3.995719 -3.725111 0.058120 C -4.927492 -4.777550 0.111297 H -5.887860 -4.314791 0.343665 H -5.002762 -5.298870 -0.851737 H -4.674097 -5.500581 0.897498 P -2.353652 -1.206574 0.242231 C -3.132690 -1.299558 1.957974 C -4.660861 -1.410811 2.072329 C -2.459975 -2.356040 2.845287 C -5.100418 -1.246992 3.532362 H -5.158383 -0.648696 1.464562 C -2.898826 -2.209961 4.305588 H -2.721904 -3.358921 2.482334 C -4.421822 -2.273883 4.442294 H -4.847700 -0.231913 3.869923 H -2.539214 -1.245381 4.691489 H -4.717779 -2.115000 5.486002 C -3.785290 -0.843511 -0.897581 C -4.122104 0.652786 -0.782463 C -3.456082 -1.194835 -2.352813 C -5.261555 1.056820 -1.719290 H -4.373828 0.911456 0.251844 C -4.590414 -0.787808 -3.298999 H -2.539379 -0.667708 -2.645319 C -4.923059 0.700935 -3.168545 H -6.186739 0.541243 -1.423123 H -5.487357 -1.379738 -3.065222 H -5.751358 0.967669 -3.835699 C 4.324313 0.108398 -1.234057 H 4.389369 0.322629 -2.309227 C 4.378169 1.448997 -0.489126 H 5.337199 1.950196 -0.663120 H 3.579817 2.121520 -0.818802 H 4.269158 1.302016 0.592025 C 5.528565 -0.769191 -0.863981 H 5.542254 -0.984943 0.210809 H 5.495983 -1.724889 -1.396942 H 6.468352 -0.264192 -1.114686 H -4.650549 -1.439510 -0.588582 H -3.222062 1.229839 -1.032204 H -5.452106 2.132735 -1.622563 H -4.051989 1.292370 -3.486359 H -4.314127 -1.026726 -4.333236 H -3.257256 -2.268586 -2.450003 H -4.985506 -2.385621 1.694819 H -6.190909 -1.339917 3.604457 H -4.765032 -3.281367 4.164545 H -2.427566 -2.990095 4.915721 H -1.372672 -2.266427 2.780717 H -2.856987 -0.321236 2.366838 Pd -0.587304 0.255172 0.005652 C 0.103692 -1.932253 -3.086986 C 0.746117 -3.036818 -3.938097 C -0.189822 -0.688175 -3.934205 H -0.855738 -2.311184 -2.724324 H 0.937851 -3.932147 -3.339783 H 0.092330 -3.308340 -4.775198 H 1.703940 -2.698714 -4.351761 H -0.567810 0.129554 -3.312514 H 0.707939 -0.328530 -4.451327 H -0.938246 -0.921578 -4.700478 C 1.241344 -2.378792 1.882200 C 1.095514 -1.271140 2.932622 C 2.326753 -3.390442 2.274487 H 0.294968 -2.925664 1.844258 H 0.314503 -0.560735 2.635631 H 0.831850 -1.697708 3.907882 H 2.031319 -0.712908 3.054562 H 2.412647 -4.173494 1.514777 H 3.305329 -2.905856 2.373125 H 2.086764 -3.858974 3.235930 O 1.344047 -4.612253 -0.907542 C 1.843587 -5.900673 -1.168811 H 1.394865 -6.331839 -2.074017 H 2.916049 -5.777898 -1.323368 H 1.674955 -6.580521 -0.322869 C -3.310820 3.123988 1.580852 C -2.690651 3.782336 0.512939 C -3.268687 5.015735 0.180103 C -4.384850 5.546482 0.806139 C -4.970410 4.830164 1.835339 C -4.436525 3.613862 2.231111 C -1.533915 3.214014 -0.221920 C -1.440401 3.362175 -1.597671 C -0.516254 2.492897 0.470239 C -0.348733 2.832231 -2.305887 H -2.218689 3.884832 -2.141289 C 0.630468 2.028469 -0.230260 H -0.494466 2.531460 1.554577 C 0.676696 2.191955 -1.639245 H -0.306227 2.947387 -3.384906 H 1.532196 1.747129 0.310061 H 1.536944 1.816706 -2.184442 F -4.989905 2.911324 3.221422 F -2.848093 1.951310 2.022609 F -2.722512 5.753561 -0.796162 F -6.048434 5.302414 2.461252 H -4.783993 6.505857 0.502099 22 2,3,5,6-tetrafluoro-biphenyl, E(wB97XD/BSII)=-860.1836999 C -3.360134 3.072659 1.491838 C -2.701931 3.797621 0.496494 C -3.201979 5.069244 0.209770 C -4.302650 5.586441 0.880543 C -4.944637 4.854423 1.864570 C -4.460107 3.592302 2.162439 C -1.526292 3.245836 -0.224502 C -1.482076 3.264433 -1.621653 C -0.448686 2.706637 0.483518 C -0.379860 2.753601 -2.296901 H -2.315406 3.677601 -2.180452 C 0.653421 2.198052 -0.194231 H -0.471947 2.689728 1.568312 C 0.691128 2.220329 -1.585443 H -0.358530 2.772763 -3.382302 H 1.486039 1.785346 0.367100 H 1.552734 1.822912 -2.113259 F -5.054277 2.852210 3.100947 F -2.945384 1.843940 1.813584 F -4.734881 6.809991 0.568100 F -2.616360 5.827964 -0.721138 H -5.803177 5.258129 2.386689 22 2,3,4,5-tetrafluoro-biphenyl, E(wB97XD/BSII)=-860.1800892 C -3.336130 3.089488 1.552616 C -2.703309 3.778660 0.519766 C -3.221590 5.030113 0.163375 C -4.320533 5.557363 0.813787 C -4.942140 4.860424 1.843574 C -4.440770 3.620196 2.211134 C -1.532846 3.218375 -0.201960 C -1.466698 3.316031 -1.595764 C -0.470186 2.621221 0.483985 C -0.360613 2.836735 -2.288430 H -2.296749 3.756199 -2.141437 C 0.634808 2.142107 -0.210183 H -0.503703 2.540538 1.565077 C 0.694679 2.249404 -1.597004 H -0.326469 2.918803 -3.370614 H 1.455481 1.686944 0.335872 H 1.559428 1.874695 -2.136063 F -5.025874 2.933822 3.188532 F -2.913983 1.881401 1.939832 F -5.996205 5.368564 2.474734 H -2.749736 5.614547 -0.618248 F -4.801563 6.755156 0.472896 22 2,3,4,6-tetrafluoro-biphenyl, E(wB97XD/BSII)=-860.183902 C -3.367094 3.074791 1.483508 C -2.701101 3.799906 0.493389 C -3.212111 5.072723 0.228457 C -4.306668 5.612600 0.884184 C -4.928587 4.849065 1.857293 C -4.467186 3.577228 2.167354 C -1.525393 3.247061 -0.226185 C -1.481711 3.257827 -1.623440 C -0.445901 2.712587 0.482743 C -0.378991 2.745870 -2.297230 H -2.316536 3.666129 -2.183691 C 0.655827 2.200394 -0.193066 H -0.467806 2.701940 1.567838 C 0.692900 2.216284 -1.584358 H -0.358525 2.759828 -3.382789 H 1.488931 1.790649 0.369797 H 1.554274 1.816653 -2.110906 F -5.071142 2.842656 3.100358 F -2.958558 1.845085 1.798989 F -2.614481 5.826115 -0.702980 F -5.983689 5.327792 2.514652 H -4.663126 6.607458 0.649059 12 fluorobenzene, E(wB97XD/BSII)=-331.4543574 C 0.067626 -0.638502 0.000080 C 1.459630 -0.629474 0.000528 C 2.158193 0.575587 -0.000025 C 1.459760 1.780729 -0.001033 C 0.067762 1.789908 -0.001491 C -0.602173 0.575737 -0.000922 H 3.243549 0.575530 0.000336 F -1.945165 0.575816 -0.001358 H -0.498304 2.715017 -0.002269 H 1.998815 2.723248 -0.001469 H 1.998577 -1.572053 0.001318 H -0.498532 -1.563554 0.000493 104 Pd(BrettPhos)(fluorobenzene), E(wB97XD/BSII)=-2316.8055941 C 1.049436 -1.399505 -0.482019 C 1.149987 -0.675929 -1.699759 C 2.334547 0.006808 -1.997987 C 3.432931 0.002851 -1.149514 C 3.314570 -0.686855 0.057011 C 2.160926 -1.382234 0.407376 C 0.002849 -2.489245 -0.357949 C 0.378174 -3.728532 -0.926457 C -0.505940 -4.795931 -0.940095 C -1.784308 -4.652937 -0.404018 C -2.167001 -3.444601 0.158511 C -1.274109 -2.353401 0.210079 H 2.405692 0.539417 -2.943770 H 4.158201 -0.703408 0.743453 H -0.228313 -5.748053 -1.376775 H -2.463756 -5.496197 -0.443129 O -3.409075 -3.225746 0.669183 C -4.361863 -4.258412 0.604670 H -5.268785 -3.854522 1.056981 H -4.570824 -4.546935 -0.433692 H -4.039917 -5.143053 1.169571 P -1.711800 -0.702254 0.926454 C -2.126108 -0.919314 2.742402 C -3.498019 -1.462859 3.164241 C -1.003618 -1.679896 3.457803 C -3.663632 -1.383782 4.686908 H -4.305802 -0.903187 2.679586 C -1.171785 -1.637570 4.979131 H -0.999357 -2.725248 3.115244 C -2.549491 -2.145267 5.409900 H -3.645408 -0.329933 5.000422 H -1.045876 -0.600405 5.321293 H -2.667662 -2.053960 6.496085 C -3.344163 -0.227848 0.171059 C -3.686378 1.203662 0.617891 C -3.312392 -0.311042 -1.358933 C -5.008912 1.678771 0.009159 H -3.735998 1.270364 1.711502 C -4.633238 0.164458 -1.971729 H -2.497277 0.321482 -1.731344 C -4.977965 1.585134 -1.518339 H -5.832196 1.059345 0.393979 H -5.439756 -0.519012 -1.668799 H -5.939420 1.898764 -1.942067 C 4.720468 0.710329 -1.528779 H 4.561815 1.174516 -2.511452 C 5.078084 1.828914 -0.540527 H 6.005280 2.329504 -0.842020 H 4.285681 2.582515 -0.488757 H 5.228191 1.428270 0.468998 C 5.878314 -0.288278 -1.668257 H 6.094825 -0.773447 -0.709289 H 5.633289 -1.072006 -2.392323 H 6.791460 0.218011 -2.001494 H -4.115674 -0.916785 0.530741 H -2.876960 1.875568 0.302914 H -5.211756 2.708908 0.324317 H -4.217429 2.279638 -1.903365 H -4.571646 0.116550 -3.065752 H -3.100375 -1.338043 -1.679625 H -3.593277 -2.503250 2.839767 H -4.644360 -1.781605 4.974579 H -2.632207 -3.215133 5.169756 H -0.379162 -2.225540 5.457616 H -0.039277 -1.245634 3.183317 H -2.067588 0.125900 3.083684 Pd 0.118830 0.627159 0.489917 C 0.054772 -0.730090 -2.754033 C 0.470592 -1.638589 -3.920202 C -0.339617 0.662872 -3.258688 H -0.831094 -1.173171 -2.292362 H 0.721306 -2.642325 -3.564928 H -0.339600 -1.718387 -4.654260 H 1.352391 -1.233764 -4.430913 H -0.581065 1.331112 -2.425629 H 0.469093 1.129404 -3.833652 H -1.212659 0.591877 -3.918263 C 2.149811 -2.178812 1.701290 C 2.545866 -1.315357 2.906473 C 3.050310 -3.418482 1.602932 H 1.127715 -2.530648 1.865307 H 1.972660 -0.381834 2.924528 H 2.363170 -1.855719 3.842616 H 3.610242 -1.054092 2.879567 H 2.747025 -4.056555 0.768433 H 4.095622 -3.129321 1.441014 H 3.000295 -4.003069 2.528981 O 1.632403 -3.784485 -1.457415 C 2.058449 -4.992177 -2.038499 H 1.426666 -5.275875 -2.891123 H 3.074943 -4.811608 -2.389431 H 2.068543 -5.810615 -1.306120 C 1.383550 2.412680 0.481724 C 0.358725 2.614494 1.451241 C -0.701333 3.494841 1.120693 C -0.807559 4.120735 -0.089601 C 0.196230 3.882026 -1.060898 C 1.264423 3.062343 -0.783828 H 2.344134 1.994038 0.774939 H 0.505286 2.368968 2.499353 H -1.644446 4.781750 -0.286906 H 0.118059 4.366225 -2.029804 H 2.037763 2.898723 -1.528509 F -1.641170 3.702568 2.065306 104 Pd(BrettPhos)(fluorobenzene)-TS, E(wB97XD/BSII)=-2316.7563033 C 0.866060 -2.466106 -0.621647 C 1.068631 -1.906368 -1.900650 C 2.219275 -1.139953 -2.126958 C 3.173367 -0.928370 -1.138959 C 2.971907 -1.531130 0.102468 C 1.841435 -2.291980 0.386271 C -0.328328 -3.338676 -0.349023 C -0.146061 -4.723428 -0.554930 C -1.166004 -5.619538 -0.277044 C -2.389261 -5.157025 0.203492 C -2.590933 -3.797924 0.389691 C -1.570345 -2.864621 0.106076 H 2.368914 -0.686236 -3.103084 H 3.715991 -1.387562 0.881459 H -1.032968 -6.684523 -0.425543 H -3.170504 -5.876020 0.419316 O -3.764040 -3.279418 0.841206 C -4.842423 -4.149361 1.088658 H -5.665525 -3.515338 1.421504 H -5.141805 -4.685900 0.179153 H -4.603202 -4.873893 1.877391 P -1.880063 -1.039877 0.203098 C -2.343692 -0.585057 1.955729 C -3.822219 -0.549337 2.363864 C -1.521511 -1.410248 2.952397 C -3.955257 0.023367 3.780550 H -4.405104 0.068233 1.671742 C -1.673696 -0.869922 4.376108 H -1.848298 -2.459380 2.914284 C -3.144749 -0.792438 4.791238 H -3.593360 1.061142 3.780025 H -1.232344 0.134274 4.417429 H -3.235068 -0.353866 5.792093 C -3.435625 -0.770920 -0.782097 C -3.633393 0.736021 -1.009899 C -3.449253 -1.510268 -2.125581 C -4.944607 1.010240 -1.750693 H -3.608108 1.281996 -0.059594 C -4.758427 -1.244699 -2.876212 H -2.607318 -1.162717 -2.736855 C -4.994803 0.254151 -3.081404 H -5.789731 0.696490 -1.120703 H -5.594435 -1.668878 -2.301367 H -5.956146 0.422233 -3.580923 C 4.380287 -0.046144 -1.391182 H 4.282939 0.354653 -2.408544 C 4.403637 1.146847 -0.424732 H 5.215786 1.834967 -0.685669 H 3.454819 1.690487 -0.451937 H 4.570661 0.812473 0.606617 C 5.687297 -0.847072 -1.324676 H 5.835310 -1.274554 -0.325762 H 5.683598 -1.671560 -2.045499 H 6.546263 -0.202361 -1.542680 H -4.268945 -1.152146 -0.183005 H -2.787671 1.114663 -1.601085 H -5.059902 2.087059 -1.920377 H -4.216243 0.651068 -3.748477 H -4.744369 -1.762654 -3.842554 H -3.315693 -2.587591 -1.977160 H -4.242896 -1.559572 2.331275 H -5.012369 0.051335 4.071981 H -3.561161 -1.808873 4.850663 H -1.108987 -1.499549 5.074507 H -0.468160 -1.388766 2.661561 H -1.972940 0.447040 2.011675 Pd -0.056130 0.179826 -0.443521 C 0.120250 -2.193427 -3.055894 C 0.697399 -3.306389 -3.943738 C -0.214303 -0.952573 -3.891476 H -0.817266 -2.564369 -2.630567 H 0.918331 -4.200198 -3.353479 H -0.011108 -3.572863 -4.736564 H 1.629329 -2.974947 -4.417290 H -0.573001 -0.133213 -3.257343 H 0.656343 -0.588963 -4.448423 H -0.992837 -1.192924 -4.624691 C 1.703772 -2.932984 1.760183 C 2.089648 -1.987756 2.906459 C 2.535100 -4.222823 1.839679 H 0.653277 -3.206276 1.901607 H 1.604730 -1.011962 2.806838 H 1.788872 -2.422586 3.866265 H 3.172166 -1.822358 2.949740 H 2.245414 -4.925612 1.055095 H 3.600963 -3.998525 1.712129 H 2.403460 -4.706577 2.814602 O 1.073889 -5.094686 -1.037067 C 1.310992 -6.464339 -1.259756 H 0.614186 -6.877844 -2.000887 H 2.328591 -6.532776 -1.645507 H 1.236951 -7.041174 -0.328139 C -1.698830 3.324245 1.768957 C -1.182761 2.753398 0.611777 C -0.097733 1.865136 0.709484 C 0.535178 1.670645 1.951690 C 0.000195 2.259692 3.091743 C -1.128579 3.076803 3.020184 F 1.036171 2.038845 -0.501213 H -1.539266 3.533610 3.914690 H -2.561842 3.980839 1.687765 H -1.626678 2.953617 -0.356860 H 0.483814 2.082775 4.049479 H 1.430791 1.059558 2.003485 104 Pd(BrettPhos)(ph)(F), E(wB97XD/BSII)=-2316.8127027 C 0.743885 -2.339836 -0.63251 C 1.074035 -1.865782 -1.93031 C 2.351060 -1.367623 -2.16710 C 3.320456 -1.318087 -1.17503 C 2.995864 -1.804242 0.08945 C 1.738875 -2.312560 0.38365 C -0.457019 -3.240883 -0.48111 C -0.225423 -4.593713 -0.81746 C -1.255208 -5.519918 -0.76221 C -2.537639 -5.117897 -0.39826 C -2.787180 -3.792085 -0.07707 C -1.743318 -2.839171 -0.09070 H 2.590266 -0.975029 -3.15159 H 3.742687 -1.764477 0.87701 H -1.086435 -6.560827 -1.01155 H -3.331352 -5.855087 -0.38410 O -4.027209 -3.337057 0.24304 C -5.060556 -4.267268 0.46281 H -5.915783 -3.685651 0.80987 H -5.333573 -4.794042 -0.46023 H -4.782334 -4.998684 1.23215 P -1.991552 -1.063925 0.35169 C -2.525641 -0.925128 2.12694 C -3.823096 -1.611527 2.57475 C -1.394934 -1.266182 3.10376 C -4.200797 -1.147986 3.98650 H -4.641474 -1.409915 1.87737 C -1.753519 -0.824798 4.52574 H -1.221238 -2.351026 3.09327 C -3.079030 -1.435580 4.98828 H -4.406122 -0.067960 3.96795 H -1.831835 0.271669 4.54810 H -3.346960 -1.055487 5.98079 C -3.473083 -0.483479 -0.62152 C -4.104018 0.798996 -0.04419 C -3.081408 -0.289558 -2.09348 C -5.279141 1.267658 -0.90892 H -4.459911 0.628485 0.97700 C -4.258637 0.200965 -2.93973 H -2.267328 0.442326 -2.15098 C -4.851755 1.486056 -2.36073 H -6.081856 0.516062 -0.87728 H -5.036316 -0.575757 -2.97249 H -5.702234 1.822874 -2.96492 C 4.684892 -0.722310 -1.44994 H 4.690581 -0.391949 -2.49679 C 4.926975 0.512070 -0.57028 H 5.853010 1.017143 -0.86897 H 4.085100 1.204914 -0.64475 H 5.027235 0.226228 0.48370 C 5.799569 -1.763539 -1.28157 H 5.842983 -2.131108 -0.24940 H 5.642486 -2.625396 -1.93929 H 6.774463 -1.322364 -1.51777 H -4.216972 -1.283840 -0.56327 H -3.358777 1.597587 0.00628 H -5.691035 2.191596 -0.48711 H -4.094396 2.281563 -2.39424 H -3.924613 0.360172 -3.97183 H -2.696635 -1.228921 -2.50540 H -3.673876 -2.697681 2.57830 H -5.127873 -1.640335 4.30344 H -2.957534 -2.523825 5.08751 H -0.945427 -1.097976 5.21420 H -0.463791 -0.788925 2.78531 H -2.682476 0.160980 2.19516 Pd -0.009289 -0.023959 -0.07134 C -0.810262 1.736836 0.36003 C -1.082147 2.154082 1.66431 C -1.064032 2.622812 -0.69248 C -1.648314 3.406372 1.90861 H -0.849764 1.506807 2.50624 C -1.633428 3.870958 -0.44979 H -0.812295 2.340117 -1.71089 C -1.941727 4.262616 0.85211 H -1.856642 3.710232 2.93157 H -1.832669 4.542277 -1.28144 C 0.086549 -1.933969 -3.08263 C 0.462919 -3.053057 -4.06325 C -0.043055 -0.586232 -3.80430 H -0.893037 -2.182049 -2.66541 H 0.523245 -4.019150 -3.55366 H -0.280713 -3.126055 -4.86526 H 1.438732 -2.854648 -4.52156 H -0.170018 0.229594 -3.08591 H 0.847720 -0.363723 -4.40224 H -0.903523 -0.598965 -4.48330 C 1.473173 -2.870550 1.77061 C 1.977292 -1.933724 2.87771 C 2.086306 -4.269002 1.93369 H 0.390319 -2.969708 1.88264 H 1.724182 -0.890096 2.66610 H 1.536804 -2.215350 3.84106 H 3.066073 -1.993898 2.98691 H 1.690874 -4.966669 1.19105 H 3.174291 -4.225478 1.80603 H 1.876489 -4.665176 2.93403 O 1.044847 -4.901220 -1.19426 C 1.332572 -6.230349 -1.55625 H 0.738888 -6.548611 -2.42374 H 2.390558 -6.244278 -1.81894 H 1.158261 -6.923434 -0.72235 H -2.391025 5.233452 1.04058 F 1.658509 0.981950 -0.45173 12 difluorobenzene-o, E(wB97XD/BSII)=-430.690995 C 0.079412 -0.621937 0.000070 C 1.463826 -0.633702 0.000529 C 2.156153 0.575620 -0.000028 C 1.461251 1.781089 -0.001033 C 0.067655 1.787370 -0.001491 C -0.615509 0.583500 -0.000936 H 3.241178 0.570146 0.000338 F -1.952496 0.561256 -0.001351 H -0.500175 2.711495 -0.002264 H 1.999897 2.722812 -0.001465 H 1.978793 -1.588163 0.001325 F -0.608815 -1.767904 0.000594 12 difluorobenzene-m, E(wB97XD/BSII)=-430.6970827 C 0.061359 -0.641726 0.000081 C 1.447868 -0.608502 0.000511 C 2.165867 0.578758 -0.000024 C 1.458511 1.777506 -0.001030 C 0.066528 1.791058 -0.001493 C -0.602679 0.575761 -0.000923 H 3.249269 0.551900 0.000353 F -1.942435 0.570791 -0.001355 H -0.497421 2.716417 -0.002271 H 2.001064 2.717427 -0.001462 H -0.480193 -1.579545 0.000514 F 2.113150 -1.771229 0.001481 12 difluorobenzene-p, E(wB97XD/BSII)=-430.6962954 C 0.068786 -0.637221 0.000082 C 1.460129 -0.637384 0.000536 C 2.132923 0.575590 -0.000031 C 1.460261 1.788638 -0.001036 C 0.068919 1.788626 -0.001490 C -0.603861 0.575739 -0.000923 F -1.946462 0.575812 -0.001361 H -0.493439 2.715602 -0.002271 H 2.022797 2.715444 -0.001451 H 2.022563 -1.564252 0.001317 H -0.493673 -1.564136 0.000497 F 3.475437 0.575517 0.000407 104 Pd(BrettPhos)(difluorobenzene-o), E(wB97XD/BSII)=-2416.0427278 C 1.050603 -1.413480 -0.483645 C 1.154451 -0.735709 -1.727424 C 2.332847 -0.052770 -2.042043 C 3.422716 -0.009227 -1.182193 C 3.300399 -0.650857 0.049199 C 2.151158 -1.348376 0.415113 C 0.004062 -2.501026 -0.342048 C 0.389791 -3.752524 -0.875057 C -0.503306 -4.811977 -0.909028 C -1.803938 -4.644626 -0.439194 C -2.198415 -3.423757 0.088088 C -1.290303 -2.347135 0.183041 H 2.406906 0.444185 -3.006808 H 4.136544 -0.629783 0.744398 H -0.216323 -5.773616 -1.317999 H -2.493686 -5.477827 -0.504227 O -3.466413 -3.180251 0.514864 C -4.393563 -4.237605 0.533840 H -5.309632 -3.821855 0.955902 H -4.598482 -4.614149 -0.476647 H -4.047095 -5.065605 1.166311 P -1.708547 -0.714521 0.955314 C -2.147388 -1.014870 2.750847 C -3.459969 -1.722027 3.115274 C -0.976617 -1.660035 3.501005 C -3.698138 -1.664333 4.628992 H -4.308530 -1.276939 2.584379 C -1.205425 -1.650765 5.015747 H -0.851746 -2.696244 3.153323 C -2.536623 -2.304504 5.393922 H -3.808738 -0.616232 4.942220 H -1.202577 -0.609163 5.367591 H -2.703073 -2.230873 6.475067 C -3.319607 -0.159186 0.204984 C -3.747805 1.162593 0.865638 C -3.161230 0.019194 -1.310264 C -5.004394 1.743875 0.211477 H -3.928354 1.015725 1.937105 C -4.411686 0.619639 -1.957654 H -2.307036 0.682817 -1.498945 C -4.802290 1.940690 -1.291704 H -5.852745 1.064002 0.378813 H -5.245624 -0.091897 -1.869509 H -5.711728 2.346161 -1.750701 C 4.704103 0.700762 -1.577260 H 4.548767 1.123247 -2.579108 C 5.035511 1.863775 -0.632118 H 5.957520 2.366191 -0.945969 H 4.231466 2.606817 -0.618561 H 5.182225 1.507726 0.394454 C 5.877892 -0.284775 -1.666197 H 6.089848 -0.731950 -0.687985 H 5.652917 -1.097819 -2.364044 H 6.787394 0.222510 -2.007621 H -4.085912 -0.919165 0.388410 H -2.933025 1.891241 0.783722 H -5.257615 2.696020 0.691349 H -4.005785 2.681223 -1.449872 H -4.233863 0.768058 -3.029693 H -2.930025 -0.945972 -1.776781 H -3.406173 -2.769190 2.801540 H -4.640187 -2.168371 4.876728 H -2.494460 -3.376168 5.150996 H -0.372868 -2.155967 5.520333 H -0.052415 -1.126223 3.265933 H -2.219009 0.023340 3.111495 Pd 0.127862 0.618247 0.522610 C 0.061622 -0.831454 -2.780970 C 0.449689 -1.830722 -3.880767 C -0.291643 0.531240 -3.388448 H -0.837165 -1.212573 -2.291395 H 0.650415 -2.820807 -3.462612 H -0.355143 -1.920154 -4.619644 H 1.354639 -1.497435 -4.402713 H -0.450762 1.282607 -2.609225 H 0.501539 0.897551 -4.051431 H -1.206498 0.449496 -3.986674 C 2.138221 -2.101717 1.734347 C 2.532609 -1.203114 2.913670 C 3.038187 -3.344288 1.676784 H 1.114779 -2.445211 1.905916 H 1.955363 -0.271774 2.906249 H 2.352373 -1.718294 3.864311 H 3.596196 -0.939551 2.879198 H 2.737663 -4.006834 0.861035 H 4.084273 -3.060208 1.510576 H 2.983937 -3.899667 2.620339 O 1.663288 -3.827909 -1.355395 C 2.096960 -5.044811 -1.911308 H 1.496444 -5.325946 -2.787131 H 3.129101 -4.878899 -2.221346 H 2.067375 -5.858536 -1.174287 C 1.327885 2.444400 0.385771 C 0.299053 2.671720 1.347830 C -0.799632 3.486101 0.980289 C -0.931684 3.975621 -0.290281 C 0.057907 3.725602 -1.259504 C 1.170581 2.990509 -0.921397 H 2.306975 2.090442 0.699828 H -0.078773 4.130395 -2.256717 H 1.945614 2.813317 -1.660208 F -1.742806 3.748588 1.900891 H 0.465914 2.513479 2.409421 F -2.018969 4.695368 -0.622040 104 Pd(BrettPhos)(difluorobenzene-m), E(wB97XD/BSII)=-2416.0500127 C 1.046970 -1.392736 -0.481339 C 1.151571 -0.676559 -1.703461 C 2.337426 0.001544 -2.003550 C 3.433617 0.003145 -1.151496 C 3.311237 -0.676817 0.059763 C 2.155773 -1.369719 0.411469 C 0.002441 -2.484628 -0.357159 C 0.379549 -3.721854 -0.928920 C -0.502556 -4.790989 -0.943616 C -1.780550 -4.651805 -0.405689 C -2.164891 -3.445599 0.160282 C -1.273756 -2.353128 0.213429 H 2.411623 0.527994 -2.952590 H 4.153039 -0.689714 0.748479 H -0.223521 -5.741576 -1.382717 H -2.458512 -5.496180 -0.446205 O -3.406755 -3.229636 0.672412 C -4.357843 -4.264064 0.607328 H -5.264833 -3.862678 1.061689 H -4.567701 -4.550876 -0.431286 H -4.033315 -5.149065 1.170104 P -1.713931 -0.705768 0.934789 C -2.131882 -0.924638 2.749452 C -3.503278 -1.472169 3.167666 C -1.008747 -1.681154 3.468238 C -3.673426 -1.392556 4.689800 H -4.311447 -0.915552 2.680107 C -1.181713 -1.639253 4.989083 H -0.999397 -2.726418 3.125583 C -2.559175 -2.150642 5.416146 H -3.659143 -0.338501 5.002872 H -1.059589 -0.601675 5.331442 H -2.680513 -2.059225 6.501941 C -3.343577 -0.227878 0.175940 C -3.686350 1.202613 0.625495 C -3.306453 -0.307619 -1.354126 C -5.004455 1.682785 0.011124 H -3.741574 1.265652 1.719132 C -4.623070 0.173241 -1.971632 H -2.488353 0.323379 -1.722143 C -4.965045 1.593924 -1.516414 H -5.831123 1.064071 0.389654 H -5.433176 -0.508377 -1.674181 H -5.922903 1.912375 -1.944446 C 4.722856 0.706259 -1.533377 H 4.566841 1.163152 -2.519820 C 5.079677 1.832175 -0.553206 H 6.008231 2.328941 -0.856511 H 4.288821 2.588065 -0.510094 H 5.226746 1.439696 0.459993 C 5.879708 -0.294803 -1.662870 H 6.093512 -0.773482 -0.700037 H 5.635249 -1.083250 -2.381968 H 6.794064 0.208027 -1.997843 H -4.116430 -0.917288 0.531834 H -2.874218 1.873911 0.316113 H -5.206625 2.712333 0.328659 H -4.199943 2.286737 -1.895375 H -4.556144 0.127922 -3.065352 H -3.095803 -1.334431 -1.676151 H -3.594160 -2.513097 2.843829 H -4.653813 -1.793013 4.974803 H -2.638258 -3.220815 5.176244 H -0.388778 -2.224864 5.469884 H -0.045149 -1.243019 3.197138 H -2.077606 0.120803 3.090945 Pd 0.124471 0.624555 0.511657 C 0.055330 -0.727320 -2.756593 C 0.470875 -1.627308 -3.929380 C -0.341553 0.668580 -3.251283 H -0.829153 -1.174972 -2.296437 H 0.724859 -2.632767 -3.581274 H -0.340953 -1.704388 -4.661799 H 1.350094 -1.217195 -4.440177 H -0.594376 1.326628 -2.413938 H 0.468559 1.147347 -3.813371 H -1.209023 0.601133 -3.918296 C 2.143620 -2.164814 1.706373 C 2.542073 -1.302662 2.911519 C 3.041551 -3.406333 1.607094 H 1.120910 -2.514536 1.870600 H 1.968700 -0.369221 2.932253 H 2.361157 -1.844210 3.847287 H 3.606389 -1.041360 2.883146 H 2.737302 -4.042910 0.771812 H 4.087531 -3.119256 1.445895 H 2.989778 -3.991710 2.532509 O 1.633308 -3.774179 -1.460948 C 2.061094 -4.979575 -2.045847 H 1.428777 -5.262188 -2.898381 H 3.076732 -4.795983 -2.397618 H 2.073781 -5.799835 -1.315576 C 1.390004 2.401418 0.474404 C 0.374084 2.620774 1.450479 C -0.690776 3.492398 1.113093 C -0.816394 4.092846 -0.109199 C 0.187139 3.821811 -1.062577 C 1.269446 3.027867 -0.804011 H -1.649331 4.744724 -0.341661 H 2.023586 2.871916 -1.566596 F -1.620959 3.722573 2.056720 H 0.530826 2.395596 2.501055 H 2.357485 2.000682 0.767924 F 0.051585 4.388360 -2.277609 104 Pd(BrettPhos)(difluorobenzene-p), E(wB97XD/BSII)=-2416.0502658 C 1.061815 -1.416110 -0.473132 C 1.164866 -0.649906 -1.665238 C 2.361631 0.023854 -1.946936 C 3.463282 -0.030061 -1.107632 C 3.337694 -0.754190 0.079221 C 2.176524 -1.441757 0.413507 C 0.004951 -2.496589 -0.369902 C 0.365564 -3.730999 -0.957749 C -0.521979 -4.795800 -0.962710 C -1.788801 -4.655054 -0.398814 C -2.159581 -3.448976 0.176083 C -1.265500 -2.358439 0.210540 H 2.435418 0.591664 -2.870273 H 4.184031 -0.802741 0.760811 H -0.255722 -5.745258 -1.412043 H -2.469148 -5.498026 -0.427335 O -3.389312 -3.231213 0.716433 C -4.353220 -4.253386 0.644243 H -5.252369 -3.847494 1.110004 H -4.572812 -4.523548 -0.396842 H -4.035794 -5.149682 1.192907 P -1.704656 -0.695087 0.889400 C -2.091151 -0.854201 2.716023 C -3.457605 -1.384049 3.171286 C -0.958548 -1.598831 3.431859 C -3.597598 -1.272822 4.694622 H -4.270361 -0.829051 2.689503 C -1.101377 -1.517146 4.953822 H -0.963986 -2.652924 3.117350 C -2.471402 -2.017245 5.416901 H -3.574954 -0.212294 4.984480 H -0.972827 -0.471310 5.267399 H -2.573564 -1.902310 6.502408 C -3.348833 -0.253959 0.141431 C -3.681993 1.196465 0.528872 C -3.359454 -0.409231 -1.383387 C -5.026947 1.635293 -0.056932 H -3.691886 1.318785 1.618472 C -4.704940 0.025629 -1.973123 H -2.564400 0.213397 -1.811162 C -5.047644 1.464329 -1.578043 H -5.833430 1.033787 0.387260 H -5.493727 -0.648806 -1.609236 H -6.026063 1.748370 -1.983219 C 4.761113 0.666647 -1.469986 H 4.611535 1.147811 -2.444934 C 5.120954 1.768530 -0.464505 H 6.065560 2.250952 -0.740994 H 4.340772 2.533446 -0.439172 H 5.238990 1.358082 0.545697 C 5.907559 -0.343603 -1.617216 H 6.119324 -0.840711 -0.663152 H 5.656451 -1.117675 -2.349764 H 6.826236 0.156886 -1.943932 H -4.111054 -0.924751 0.551736 H -2.888212 1.854415 0.151004 H -5.224363 2.679541 0.211876 H -4.307850 2.144693 -2.023906 H -4.681035 -0.075317 -3.064877 H -3.145244 -1.447580 -1.662834 H -3.562700 -2.430071 2.867645 H -4.573225 -1.664336 5.007130 H -2.555649 -3.092169 5.201256 H -0.299861 -2.091222 5.434268 H 0.002372 -1.176539 3.127646 H -2.026164 0.199978 3.027516 Pd 0.129024 0.634617 0.408155 C 0.074834 -0.668647 -2.727663 C 0.508086 -1.519913 -3.929788 C -0.331809 0.742199 -3.168816 H -0.808226 -1.143892 -2.292373 H 0.780269 -2.531627 -3.614597 H -0.301865 -1.587485 -4.665275 H 1.379757 -1.077084 -4.425886 H -0.629479 1.351051 -2.307723 H 0.490645 1.263024 -3.671969 H -1.172013 0.692033 -3.871619 C 2.152360 -2.265197 1.690504 C 2.587193 -1.439571 2.909409 C 3.013214 -3.529824 1.560340 H 1.121230 -2.587655 1.858942 H 2.059747 -0.480092 2.944061 H 2.378553 -1.985750 3.836662 H 3.662504 -1.227938 2.887124 H 2.680225 -4.146353 0.721074 H 4.063952 -3.268399 1.387152 H 2.959307 -4.127309 2.477950 O 1.608144 -3.784147 -1.514450 C 2.020445 -4.987564 -2.114540 H 1.367949 -5.265459 -2.953199 H 3.027925 -4.804089 -2.488979 H 2.048420 -5.810975 -1.388175 C 1.328800 2.456254 0.469029 C 0.263753 2.562565 1.417531 C -0.818712 3.435526 1.115963 C -0.918473 4.125419 -0.055225 C 0.117660 3.993133 -1.018345 C 1.192770 3.199843 -0.737194 H -1.774464 4.764659 -0.239823 H 0.073680 4.527662 -1.960479 F -1.783479 3.553079 2.052067 H 0.415472 2.295048 2.459903 H 2.317106 2.105251 0.756062 F 2.200808 3.118142 -1.632373 104 Pd(BrettPhos)(difluorobenzene-o)-TS, E(wB97XD/BSII)=-2415.9989027 C 0.862718 -2.425966 -0.588868 C 1.084500 -1.865595 -1.867804 C 2.289444 -1.193252 -2.114543 C 3.279037 -1.066874 -1.149663 C 3.048331 -1.641942 0.101621 C 1.868457 -2.311864 0.405437 C -0.320247 -3.328661 -0.344605 C -0.101343 -4.697104 -0.615796 C -1.104212 -5.629290 -0.399708 C -2.347541 -5.220354 0.077220 C -2.585084 -3.877600 0.330316 C -1.578249 -2.910727 0.122043 H 2.453748 -0.751601 -3.093762 H 3.810801 -1.552123 0.870416 H -0.942835 -6.682307 -0.597662 H -3.116755 -5.966723 0.235745 O -3.780750 -3.408767 0.775303 C -4.843079 -4.313543 0.958340 H -5.687581 -3.714187 1.301425 H -5.110058 -4.814169 0.018835 H -4.603740 -5.068293 1.718305 P -1.900458 -1.099296 0.322213 C -2.367920 -0.707943 2.081590 C -3.798421 -0.945022 2.582449 C -1.350637 -1.319191 3.051584 C -3.964765 -0.329744 3.977450 H -4.533720 -0.507907 1.897666 C -1.522336 -0.749533 4.461752 H -1.476916 -2.412033 3.070515 C -2.956961 -0.919062 4.968918 H -3.815500 0.757206 3.909507 H -1.271871 0.319251 4.436433 H -3.070556 -0.448175 5.952496 C -3.454577 -0.766187 -0.639210 C -3.738322 0.744030 -0.648805 C -3.390249 -1.302296 -2.073544 C -5.038340 1.050407 -1.397866 H -3.791170 1.142985 0.371076 C -4.685379 -0.995890 -2.832281 H -2.548972 -0.828304 -2.593176 C -4.994162 0.503778 -2.827147 H -5.886049 0.599045 -0.861778 H -5.517218 -1.538811 -2.360258 H -5.942700 0.698404 -3.341347 C 4.562002 -0.312284 -1.437577 H 4.479625 0.093311 -2.454322 C 4.740701 0.872934 -0.478540 H 5.624048 1.459713 -0.755863 H 3.863491 1.526187 -0.493435 H 4.881724 0.527243 0.552435 C 5.779357 -1.246064 -1.402004 H 5.908699 -1.684409 -0.405247 H 5.668251 -2.067173 -2.118091 H 6.695476 -0.696770 -1.646738 H -4.271838 -1.281187 -0.123221 H -2.906377 1.260569 -1.140789 H -5.210474 2.132872 -1.410056 H -4.211431 1.033548 -3.388252 H -4.608191 -1.367051 -3.861235 H -3.204189 -2.382968 -2.071591 H -4.000178 -2.019955 2.626854 H -4.988560 -0.489973 4.336589 H -3.169216 -1.989840 5.102994 H -0.813465 -1.229066 5.147660 H -0.337951 -1.116699 2.692484 H -2.193342 0.378672 2.092061 Pd 0.030454 -0.013573 -0.194497 C 0.095993 -2.054095 -3.008529 C 0.586557 -3.155846 -3.959062 C -0.182544 -0.754822 -3.773786 H -0.850468 -2.389652 -2.575670 H 0.765459 -4.088994 -3.417319 H -0.153856 -3.341700 -4.745700 H 1.526614 -2.860512 -4.440177 H -0.470947 0.052837 -3.091214 H 0.694371 -0.419469 -4.338784 H -0.993792 -0.909408 -4.494585 C 1.693057 -2.913148 1.791009 C 2.153458 -1.960887 2.904425 C 2.424460 -4.258564 1.908359 H 0.625553 -3.101710 1.939193 H 1.790381 -0.942012 2.735213 H 1.778314 -2.306176 3.874346 H 3.246345 -1.916277 2.973728 H 2.072530 -4.967731 1.155298 H 3.502245 -4.120678 1.760578 H 2.270065 -4.695071 2.901961 O 1.133426 -5.015827 -1.096326 C 1.405626 -6.364864 -1.391618 H 0.727614 -6.752729 -2.163386 H 2.428903 -6.387192 -1.767485 H 1.335447 -6.995658 -0.495198 C -1.866530 3.564540 0.818176 C -1.021185 2.769184 0.079443 C -0.123832 1.863594 0.679876 C -0.007339 1.919854 2.083579 C -0.846489 2.742410 2.831392 C -1.790131 3.560333 2.216231 F 1.277827 1.770069 -0.058202 H -2.440026 4.201904 2.801086 H -2.579617 4.189920 0.289130 H -0.746413 2.745304 3.913734 H 0.730272 1.290056 2.571628 F -1.119470 2.767067 -1.272854 104 Pd(BrettPhos)(difluorobenzene-m)-TS, E(wB97XD/BSII)=-2416.0031714 C 0.862576 -2.454210 -0.621190 C 1.067149 -1.894846 -1.900603 C 2.224299 -1.137245 -2.128565 C 3.181966 -0.934134 -1.142828 C 2.977419 -1.535082 0.099715 C 1.842067 -2.287082 0.385666 C -0.329526 -3.330933 -0.349047 C -0.143584 -4.714251 -0.560353 C -1.160124 -5.614173 -0.281480 C -2.383279 -5.157385 0.204889 C -2.588577 -3.799513 0.396485 C -1.571096 -2.863242 0.112993 H 2.375896 -0.685452 -3.105258 H 3.724135 -1.397676 0.877251 H -1.024258 -6.678261 -0.433788 H -3.161503 -5.879664 0.420585 O -3.761099 -3.284379 0.852428 C -4.837532 -4.157086 1.100576 H -5.660893 -3.525377 1.436983 H -5.138026 -4.691793 0.190446 H -4.594657 -4.882874 1.886944 P -1.883689 -1.041032 0.215460 C -2.348844 -0.582908 1.965440 C -3.828066 -0.550489 2.371617 C -1.524215 -1.402714 2.964589 C -3.965288 0.022865 3.787606 H -4.411487 0.065126 1.678365 C -1.680582 -0.860150 4.387001 H -1.847492 -2.453005 2.928084 C -3.152436 -0.788061 4.800231 H -3.609904 1.062833 3.787197 H -1.243481 0.145993 4.427156 H -3.245641 -0.348375 5.800262 C -3.434960 -0.768753 -0.774584 C -3.634726 0.738183 -1.000343 C -3.444779 -1.506609 -2.118975 C -4.943754 1.011704 -1.745137 H -3.615644 1.284179 -0.050143 C -4.752503 -1.241669 -2.872309 H -2.602310 -1.156818 -2.728049 C -4.989406 0.257149 -3.076736 H -5.790190 0.696694 -1.117704 H -5.589448 -1.667132 -2.299842 H -5.949461 0.424942 -3.578675 C 4.396400 -0.063100 -1.397483 H 4.301258 0.337596 -2.415059 C 4.431600 1.130381 -0.431974 H 5.249153 1.811265 -0.694744 H 3.487556 1.682352 -0.458045 H 4.597220 0.795527 0.599407 C 5.696139 -0.875829 -1.331949 H 5.841994 -1.303467 -0.332793 H 5.683871 -1.700990 -2.051869 H 6.560553 -0.239244 -1.552035 H -4.268633 -1.152515 -0.177398 H -2.788368 1.119023 -1.589201 H -5.058841 2.088633 -1.912594 H -4.209415 0.655312 -3.741439 H -4.735314 -1.759115 -3.838860 H -3.310018 -2.583943 -1.971608 H -4.245575 -1.562006 2.339100 H -5.022899 0.045897 4.077069 H -3.564446 -1.806194 4.860839 H -1.113851 -1.485939 5.087147 H -0.470422 -1.378092 2.675144 H -1.981506 0.450598 2.017325 Pd -0.038850 0.150018 -0.426612 C 0.118217 -2.177792 -3.056333 C 0.695769 -3.286310 -3.949413 C -0.216958 -0.933029 -3.885950 H -0.818474 -2.551476 -2.631738 H 0.917807 -4.182532 -3.363284 H -0.013313 -3.549799 -4.742627 H 1.626933 -2.952175 -4.422522 H -0.575914 -0.116577 -3.248288 H 0.653636 -0.566463 -4.440990 H -0.995363 -1.169974 -4.620310 C 1.701779 -2.927931 1.759386 C 2.092591 -1.984852 2.905635 C 2.526601 -4.221979 1.838341 H 0.649949 -3.195697 1.901170 H 1.609487 -1.008016 2.807978 H 1.792776 -2.420005 3.865557 H 3.175550 -1.821969 2.946884 H 2.233276 -4.923639 1.054073 H 3.593534 -4.003116 1.710485 H 2.392797 -4.704869 2.813333 O 1.075854 -5.080095 -1.047361 C 1.317117 -6.448534 -1.274449 H 0.619473 -6.862378 -2.014520 H 2.333736 -6.512266 -1.663482 H 1.248026 -7.027952 -0.344089 C -1.698355 3.286394 1.736248 C -1.188147 2.718642 0.583007 C -0.095188 1.841858 0.701935 C 0.525522 1.666872 1.958103 C -0.022103 2.271270 3.081300 C -1.156819 3.080970 3.000493 F 1.047847 2.020385 -0.483300 H -1.594371 3.558507 3.868739 H 0.451734 2.112971 4.046647 H 1.424315 1.063517 2.027836 H -1.653079 2.911862 -0.375144 F -2.791765 4.066406 1.621422 104 Pd(BrettPhos)(difluorobenzene-p)-TS, E(wB97XD/BSII)=-2415.9987953 C 0.868866 -2.467008 -0.624845 C 1.069828 -1.907702 -1.904244 C 2.218387 -1.138493 -2.131209 C 3.172549 -0.924441 -1.143487 C 2.973148 -1.527727 0.097890 C 1.844227 -2.290982 0.382300 C -0.326466 -3.337188 -0.349615 C -0.147145 -4.722982 -0.550594 C -1.168890 -5.615843 -0.268618 C -2.390613 -5.149234 0.211972 C -2.589295 -3.789126 0.393887 C -1.567065 -2.859223 0.105029 H 2.366905 -0.685032 -3.107624 H 3.717923 -1.383494 0.876159 H -1.038290 -6.681613 -0.413541 H -3.172926 -5.865928 0.431535 O -3.760014 -3.266138 0.846480 C -4.837851 -4.133628 1.105800 H -5.658077 -3.496914 1.440490 H -5.143765 -4.674812 0.201268 H -4.593925 -4.853888 1.896927 P -1.873932 -1.034450 0.199273 C -2.334789 -0.581259 1.954834 C -3.813912 -0.516095 2.357479 C -1.533698 -1.426762 2.951950 C -3.941606 0.052363 3.776747 H -4.381230 0.116047 1.665754 C -1.682370 -0.891053 4.377975 H -1.881419 -2.468557 2.908085 C -3.153406 -0.785962 4.786474 H -3.560596 1.083131 3.788678 H -1.221677 0.103946 4.430068 H -3.239206 -0.350628 5.788838 C -3.430590 -0.764723 -0.784882 C -3.624386 0.741383 -1.021955 C -3.448240 -1.511605 -2.124339 C -4.935761 1.015195 -1.762718 H -3.597595 1.292696 -0.074818 C -4.757502 -1.246556 -2.874981 H -2.606055 -1.169954 -2.738645 C -4.989724 0.251661 -3.088929 H -5.780758 0.707411 -1.129724 H -5.594023 -1.664810 -2.296614 H -5.951217 0.419648 -3.588088 C 4.377730 -0.040039 -1.396550 H 4.278952 0.360806 -2.413738 C 4.399908 1.152854 -0.429960 H 5.211354 1.841812 -0.690713 H 3.450688 1.695834 -0.457480 H 4.567440 0.818496 0.601349 C 5.686138 -0.838769 -1.331069 H 5.835772 -1.265903 -0.332257 H 5.683197 -1.663296 -2.051817 H 6.543758 -0.192600 -1.549917 H -4.264272 -1.139543 -0.182247 H -2.778166 1.113975 -1.616496 H -5.048301 2.091373 -1.938198 H -4.210935 0.642444 -3.759355 H -4.746045 -1.770317 -3.838188 H -3.317638 -2.588411 -1.970429 H -4.255290 -1.517329 2.318518 H -4.999314 0.099710 4.062840 H -3.590394 -1.794126 4.837872 H -1.133820 -1.535714 5.075417 H -0.478747 -1.426447 2.666136 H -1.945026 0.442494 2.019191 Pd -0.050993 0.190716 -0.453258 C 0.121592 -2.198026 -3.058764 C 0.700112 -3.312612 -3.943717 C -0.214360 -0.959706 -3.897469 H -0.815520 -2.569102 -2.632604 H 0.922036 -4.204585 -3.351041 H -0.008026 -3.582031 -4.735847 H 1.631664 -2.981301 -4.418075 H -0.574660 -0.139150 -3.265760 H 0.655875 -0.596199 -4.455098 H -0.992295 -1.202988 -4.630314 C 1.709376 -2.932703 1.756082 C 2.084428 -1.983311 2.902502 C 2.551728 -4.215248 1.836864 H 0.661205 -3.215713 1.895556 H 1.588441 -1.013015 2.802472 H 1.788280 -2.420997 3.862417 H 3.164991 -1.805786 2.945979 H 2.269088 -4.919709 1.051148 H 3.615960 -3.982167 1.711674 H 2.422054 -4.700757 2.811148 O 1.071838 -5.098298 -1.031787 C 1.305805 -6.469233 -1.250741 H 0.607487 -6.883211 -1.990148 H 2.322924 -6.540997 -1.637124 H 1.231214 -7.043120 -0.317398 C -1.722981 3.290767 1.787781 C -1.187364 2.745375 0.626117 C -0.093926 1.867108 0.710468 C 0.543863 1.670063 1.948898 C 0.002493 2.225483 3.104153 C -1.137809 3.009617 3.015308 F 1.036851 2.057296 -0.506470 H 0.465544 2.055860 4.071010 H 1.448248 1.072295 1.994981 H -1.634720 2.955808 -0.338270 H -2.596125 3.934304 1.745936 F -1.688041 3.514436 4.142820 15 trifluoromethyl fluorobenzene-o, E(wB97XD/BSII)=-668.5102899 C 0.070104 -0.637227 0.000141 C 1.462441 -0.625778 0.000453 C 2.158528 0.578491 -0.000143 C 1.461323 1.782789 -0.001046 C 0.069620 1.790655 -0.001375 C -0.604272 0.581570 -0.000798 H 3.243264 0.574531 0.000104 F -1.941694 0.586776 -0.001158 H -0.498991 2.713711 -0.002073 H 1.999283 2.725532 -0.001508 H 1.997279 -1.568510 0.001166 C -0.707043 -1.926444 0.000664 F -1.496216 -2.029464 1.080842 F 0.112046 -2.991751 0.002186 F -1.494573 -2.031309 -1.080537 15 trifluoromethyl fluorobenzene-m, E(wB97XD/BSII)=-668.513431 C 0.063197 -0.635494 0.044823 C 1.455064 -0.622291 0.031608 C 2.157356 0.579868 -0.005691 C 1.457461 1.781842 -0.029768 C 0.066360 1.790758 -0.017468 C -0.604692 0.577679 0.019795 H 3.241449 0.575497 -0.009585 F -1.944054 0.576313 0.035609 H -0.499223 2.715736 -0.033687 H 1.998578 2.722041 -0.055590 H -0.496834 -1.562400 0.079883 C 2.204180 -1.928288 -0.004555 F 1.519197 -2.913754 0.597711 F 3.398171 -1.834718 0.602627 F 2.435127 -2.324008 -1.268667 15 trifluoromethyl fluorobenzene-m, E(wB97XD/BSII)=-668.5144468 C 0.065280 -0.638814 0.002892 C 1.454269 -0.632348 -0.017800 C 2.148973 0.575571 -0.030343 C 1.454401 1.783579 -0.019345 C 0.065412 1.790224 0.001339 C -0.604669 0.575748 0.012696 F -1.943177 0.575832 0.030755 H -0.498652 2.715912 0.005473 H 1.997693 2.721972 -0.034205 H 1.997464 -1.570816 -0.031460 H -0.498885 -1.564435 0.008202 C 3.652298 0.575509 0.004716 F 4.119474 0.576316 1.266504 F 4.165439 1.659230 -0.602329 F 4.165316 -0.509069 -0.600897 107 Pd(BrettPhos)(trifluoromethyl fluorobenzene-o), E(wB97XD/BSII)=-2653.867279 C 1.052905 -1.419662 -0.499674 C 1.150117 -0.672719 -1.701786 C 2.333552 0.021639 -1.984841 C 3.430543 0.003287 -1.135741 C 3.312708 -0.710227 0.057923 C 2.161116 -1.414562 0.393544 C 0.004131 -2.506806 -0.382221 C 0.375637 -3.742558 -0.960274 C -0.503588 -4.814215 -0.960923 C -1.772862 -4.678924 -0.401956 C -2.153297 -3.472387 0.166048 C -1.267164 -2.375132 0.199035 H 2.404618 0.570914 -2.921210 H 4.155488 -0.736150 0.744947 H -0.228623 -5.764521 -1.403120 H -2.447590 -5.526460 -0.427889 O -3.385623 -3.260584 0.701040 C -4.339990 -4.292488 0.639760 H -5.241943 -3.890651 1.103508 H -4.558967 -4.574003 -0.398413 H -4.012952 -5.180572 1.196041 P -1.723698 -0.720061 0.890474 C -2.123796 -0.894148 2.711798 C -3.492740 -1.427527 3.155239 C -0.995079 -1.637745 3.434992 C -3.644814 -1.311016 4.676985 H -4.302827 -0.875776 2.665416 C -1.150423 -1.554870 4.955872 H -0.994891 -2.691917 3.120167 C -2.524091 -2.053810 5.409328 H -3.624154 -0.249602 4.963068 H -1.024312 -0.508556 5.268357 H -2.634159 -1.936263 6.493772 C -3.361528 -0.279954 0.130152 C -3.697156 1.164365 0.532883 C -3.355499 -0.415221 -1.396123 C -5.028999 1.623207 -0.064942 H -3.722170 1.271669 1.623279 C -4.691253 0.034998 -1.996542 H -2.552655 0.210236 -1.805055 C -5.030174 1.470986 -1.588030 H -5.847515 1.025085 0.361361 H -5.488229 -0.639263 -1.650697 H -6.001038 1.766426 -2.002945 C 4.717547 0.720324 -1.498888 H 4.560400 1.202703 -2.472997 C 5.071423 1.819477 -0.487698 H 5.998073 2.327936 -0.777092 H 4.278087 2.571154 -0.421218 H 5.220457 1.399122 0.513865 C 5.877328 -0.273631 -1.654529 H 6.094434 -0.774139 -0.703666 H 5.634418 -1.045480 -2.391821 H 6.789490 0.240196 -1.978500 H -4.125578 -0.957583 0.525343 H -2.894761 1.823806 0.176617 H -5.214035 2.665926 0.215529 H -4.280724 2.152785 -2.015120 H -4.654134 -0.053266 -3.089147 H -3.142373 -1.450766 -1.687320 H -3.592844 -2.475030 2.855270 H -4.622746 -1.701766 4.983166 H -2.606953 -3.129314 5.195624 H -0.352971 -2.128614 5.443614 H -0.032529 -1.212106 3.140392 H -2.064768 0.157879 3.026914 Pd 0.102850 0.625579 0.453184 C 0.057410 -0.712820 -2.759331 C 0.486899 -1.584497 -3.948119 C -0.354110 0.689116 -3.223860 H -0.823077 -1.180424 -2.311316 H 0.755335 -2.592017 -3.617027 H -0.323410 -1.660489 -4.682262 H 1.360394 -1.152832 -4.451078 H -0.625486 1.320919 -2.371054 H 0.456504 1.191025 -3.765430 H -1.212936 0.626532 -3.902369 C 2.142966 -2.224337 1.679250 C 2.558640 -1.380581 2.892034 C 3.022379 -3.477551 1.563895 H 1.115686 -2.559825 1.845301 H 2.009640 -0.432933 2.918648 H 2.359352 -1.924058 3.822783 H 3.629474 -1.146818 2.870800 H 2.702919 -4.104633 0.727083 H 4.070769 -3.203375 1.395917 H 2.970198 -4.068546 2.485647 O 1.621369 -3.791223 -1.511837 C 2.045273 -4.997797 -2.097605 H 1.400470 -5.287608 -2.938176 H 3.054263 -4.811776 -2.466771 H 2.073219 -5.814111 -1.363371 C 1.365342 2.388446 0.548209 C 0.315893 2.549078 1.502611 C -0.739503 3.480393 1.242734 C -0.771091 4.128812 0.034602 C 0.204419 3.918572 -0.957137 C 1.259083 3.076492 -0.691889 H 2.321294 1.954921 0.833871 H 0.112371 4.444427 -1.900787 H 2.036345 2.935755 -1.437487 C -1.749850 3.761269 2.312404 F -1.460254 4.881735 3.001614 F -2.996852 3.912656 1.837660 F -1.797025 2.758285 3.217626 H 0.469047 2.242608 2.532875 F -1.752511 5.004799 -0.239980 107 Pd(BrettPhos)(trifluoromethyl fluorobenzene-m), E(wB97XD/BSII)=-2653.871296 C 1.043750 -1.399472 -0.504812 C 1.146845 -0.697799 -1.734827 C 2.326547 -0.009450 -2.036571 C 3.418619 0.012999 -1.179007 C 3.297365 -0.654420 0.039215 C 2.146566 -1.354220 0.393858 C 0.003089 -2.493096 -0.366480 C 0.386487 -3.737144 -0.918629 C -0.489889 -4.811103 -0.916079 C -1.768318 -4.670508 -0.379710 C -2.159110 -3.457302 0.166634 C -1.274205 -2.359143 0.201377 H 2.401213 0.504840 -2.992290 H 4.135930 -0.651465 0.731876 H -0.205562 -5.767082 -1.339771 H -2.441546 -5.519226 -0.405932 O -3.401233 -3.239030 0.676129 C -4.343773 -4.282812 0.639708 H -5.251338 -3.879268 1.090904 H -4.557568 -4.594442 -0.390893 H -4.007709 -5.152129 1.219846 P -1.729612 -0.705827 0.897508 C -2.152057 -0.893501 2.712376 C -3.525725 -1.429859 3.137111 C -1.031417 -1.639159 3.446319 C -3.697272 -1.318731 4.657201 H -4.330866 -0.879060 2.638061 C -1.206678 -1.565426 4.965656 H -1.023544 -2.691261 3.124854 C -2.586055 -2.065392 5.399958 H -3.679623 -0.258491 4.947953 H -1.083491 -0.521012 5.285734 H -2.709024 -1.952620 6.483534 C -3.354383 -0.244421 0.118946 C -3.694192 1.195565 0.536791 C -3.310853 -0.354649 -1.408719 C -5.004679 1.674265 -0.092483 H -3.751125 1.283678 1.627407 C -4.623400 0.119373 -2.040457 H -2.489282 0.267200 -1.784654 C -4.959956 1.551440 -1.617402 H -5.839696 1.073910 0.296867 H -5.437574 -0.551822 -1.730702 H -5.914218 1.865284 -2.056611 C 4.703139 0.722977 -1.564359 H 4.546408 1.168386 -2.555948 C 5.048368 1.861934 -0.595242 H 5.974028 2.362442 -0.901025 H 4.251972 2.612646 -0.562875 H 5.195111 1.482059 0.422760 C 5.868375 -0.269970 -1.680419 H 6.082420 -0.738371 -0.712641 H 5.632741 -1.066719 -2.393291 H 6.779834 0.237050 -2.016835 H -4.129404 -0.925638 0.485783 H -2.877415 1.854656 0.213640 H -5.192667 2.712761 0.202982 H -4.189802 2.232004 -2.008415 H -4.553473 0.049639 -3.132721 H -3.101622 -1.388013 -1.710070 H -3.619820 -2.476814 2.834026 H -4.679162 -1.710250 4.949405 H -2.667140 -3.139891 5.180613 H -0.415776 -2.142483 5.460080 H -0.066266 -1.208386 3.168722 H -2.097481 0.156771 3.033524 Pd 0.112035 0.629248 0.478076 C 0.058094 -0.777194 -2.793853 C 0.489399 -1.697884 -3.944868 C -0.346403 0.604549 -3.320913 H -0.826104 -1.222609 -2.331097 H 0.749123 -2.693505 -3.573626 H -0.316521 -1.796948 -4.681141 H 1.368990 -1.291040 -4.457665 H -0.610934 1.279060 -2.500538 H 0.462911 1.076752 -3.889767 H -1.209401 0.515861 -3.991074 C 2.134407 -2.132763 1.698785 C 2.523185 -1.253998 2.895068 C 3.040411 -3.369745 1.617566 H 1.113112 -2.486596 1.863294 H 1.941802 -0.325260 2.905616 H 2.344547 -1.787021 3.836055 H 3.585387 -0.984254 2.866359 H 2.743417 -4.017904 0.788713 H 4.085272 -3.078077 1.457323 H 2.988241 -3.944338 2.549598 O 1.640941 -3.791455 -1.449324 C 2.073348 -5.002803 -2.018735 H 1.440573 -5.299530 -2.866087 H 3.087426 -4.819353 -2.375010 H 2.091133 -5.813045 -1.277567 C 1.356286 2.402391 0.459533 C 0.346321 2.611138 1.445597 C -0.744308 3.477801 1.144940 C -0.886296 4.050141 -0.095916 C 0.087345 3.774569 -1.072353 C 1.189704 3.002283 -0.822381 H -1.724199 4.692386 -0.339333 H 1.930045 2.848552 -1.599896 H 0.539103 2.365205 2.485810 C -1.723770 3.792579 2.235058 F -1.258389 4.746051 3.065261 F -2.902738 4.228368 1.757543 F -1.984254 2.716723 3.008839 H 2.335802 2.017883 0.733866 F -0.083936 4.311466 -2.296755 107 Pd(BrettPhos)(trifluoromethyl fluorobenzene-p), E(wB97XD/BSII)=-2653.8736893 C 1.060050 -1.421378 -0.483453 C 1.161554 -0.664670 -1.680600 C 2.354404 0.014240 -1.963777 C 3.452397 -0.023420 -1.118329 C 3.327369 -0.738522 0.073895 C 2.170161 -1.433609 0.407623 C 0.005547 -2.502858 -0.375327 C 0.372004 -3.739552 -0.954761 C -0.513164 -4.806212 -0.959389 C -1.783260 -4.664970 -0.403397 C -2.159438 -3.456924 0.163919 C -1.267518 -2.364353 0.199041 H 2.429689 0.571738 -2.893278 H 4.171240 -0.775927 0.759145 H -0.242342 -5.757354 -1.402361 H -2.462105 -5.509129 -0.431734 O -3.392231 -3.239296 0.695989 C -4.349400 -4.268672 0.636970 H -5.250117 -3.863608 1.100336 H -4.569569 -4.551719 -0.400541 H -4.024445 -5.156553 1.194802 P -1.715449 -0.705725 0.883646 C -2.106454 -0.875321 2.705527 C -3.472072 -1.411461 3.155544 C -0.972724 -1.614552 3.424911 C -3.617506 -1.291624 4.677714 H -4.285719 -0.863126 2.667687 C -1.121129 -1.527914 4.946206 H -0.971079 -2.669570 3.113157 C -2.491410 -2.029559 5.406894 H -3.598230 -0.229402 4.960900 H -0.996425 -0.480465 5.255450 H -2.597111 -1.909802 6.491529 C -3.355034 -0.263628 0.125395 C -3.700310 1.178303 0.530230 C -3.346270 -0.398013 -1.401247 C -5.031717 1.631427 -0.073432 H -3.733805 1.280369 1.620151 C -4.682343 0.047275 -2.004454 H -2.544918 0.229683 -1.809482 C -5.026878 1.481969 -1.596593 H -5.849163 1.028704 0.348284 H -5.478003 -0.629316 -1.660193 H -5.996948 1.775259 -2.014959 C 4.747697 0.676825 -1.483447 H 4.597604 1.150581 -2.462012 C 5.102606 1.786865 -0.485275 H 6.045877 2.270403 -0.764015 H 4.320553 2.550260 -0.465224 H 5.220806 1.384215 0.527981 C 5.898218 -0.330011 -1.622615 H 6.110120 -0.820611 -0.665276 H 5.651024 -1.109314 -2.350902 H 6.815447 0.171901 -1.951043 H -4.116655 -0.945161 0.518562 H -2.899374 1.843588 0.180994 H -5.223914 2.672633 0.209365 H -4.276954 2.165522 -2.020438 H -4.642504 -0.040838 -3.096889 H -3.129461 -1.432791 -1.692085 H -3.570866 -2.459958 2.858316 H -4.592905 -1.684239 4.989596 H -2.572151 -3.105776 5.196025 H -0.319811 -2.098190 5.431639 H -0.012913 -1.187130 3.124337 H -2.048174 0.176659 3.017626 Pd 0.115860 0.642191 0.414520 C 0.074045 -0.697242 -2.744930 C 0.510044 -1.565778 -3.933800 C -0.330210 0.707018 -3.208555 H -0.810675 -1.165142 -2.305435 H 0.779154 -2.573434 -3.603564 H -0.297298 -1.641885 -4.671257 H 1.384490 -1.131191 -4.432311 H -0.626696 1.330679 -2.357857 H 0.492056 1.217519 -3.722532 H -1.171900 0.646846 -3.908638 C 2.147277 -2.250376 1.688769 C 2.572647 -1.416157 2.905089 C 3.017035 -3.509796 1.566925 H 1.117846 -2.579097 1.855088 H 2.037515 -0.460750 2.935045 H 2.365442 -1.960024 3.833922 H 3.646456 -1.196700 2.885025 H 2.690658 -4.132142 0.729337 H 4.066685 -3.242408 1.396193 H 2.963724 -4.103239 2.487106 O 1.618147 -3.793197 -1.503885 C 2.035872 -4.998927 -2.095783 H 1.389170 -5.281348 -2.937418 H 3.045541 -4.815850 -2.464474 H 2.060189 -5.818937 -1.365529 C 1.322549 2.438956 0.470436 C 0.279597 2.556751 1.444426 C -0.810021 3.452251 1.194898 C -0.922453 4.116355 0.000278 C 0.065136 3.960034 -0.999240 C 1.149991 3.167305 -0.735620 H -1.766135 4.772758 -0.182833 H -0.004884 4.480486 -1.947352 H 0.477981 2.267134 2.473179 H 2.317507 2.081637 0.725674 F 2.129506 3.085215 -1.654576 C -1.792960 3.701993 2.293410 F -2.983313 4.130777 1.834756 F -2.031858 2.592518 3.030068 F -1.353809 4.632881 3.165262 107 Pd(BrettPhos)(trifluoromethyl fluorobenzene-o)-TS, E(wB97XD/BSII)=-2653.8230582 C 0.827966 -2.446209 -0.577522 C 1.015205 -1.932647 -1.885035 C 2.199930 -1.255589 -2.184622 C 3.214829 -1.083697 -1.249639 C 3.022358 -1.607563 0.027573 C 1.856014 -2.281505 0.385951 C -0.339769 -3.361719 -0.303427 C -0.102544 -4.730814 -0.554464 C -1.113418 -5.665193 -0.392164 C -2.384588 -5.257320 0.003341 C -2.637891 -3.915658 0.248082 C -1.616435 -2.949353 0.118762 H 2.333226 -0.842569 -3.180564 H 3.796745 -1.470754 0.776827 H -0.938982 -6.717905 -0.580271 H -3.163445 -6.003350 0.105801 O -3.863599 -3.450540 0.604931 C -4.916986 -4.366481 0.783776 H -5.777979 -3.771854 1.092317 H -5.154804 -4.892424 -0.149633 H -4.684486 -5.099861 1.566573 P -1.916949 -1.152261 0.447014 C -2.407321 -0.920874 2.228885 C -3.815523 -1.308511 2.699482 C -1.352591 -1.499725 3.177739 C -4.050475 -0.785389 4.121534 H -4.582425 -0.912904 2.024897 C -1.585729 -1.025378 4.615220 H -1.385248 -2.598491 3.135973 C -3.005469 -1.339300 5.094261 H -3.998963 0.312985 4.117155 H -1.423950 0.061342 4.656336 H -3.165108 -0.931847 6.099414 C -3.441876 -0.669830 -0.490983 C -3.750874 0.813671 -0.223222 C -3.278498 -0.933717 -1.991912 C -4.979963 1.271279 -1.013728 H -3.911055 0.995198 0.845614 C -4.503213 -0.461118 -2.780707 H -2.389978 -0.402925 -2.351931 C -4.801745 1.015805 -2.512013 H -5.869810 0.733039 -0.654834 H -5.375931 -1.066064 -2.493664 H -5.697105 1.328801 -3.062094 C 4.465943 -0.303974 -1.602246 H 4.430721 -0.105954 -2.681533 C 4.479783 1.050340 -0.878239 H 5.355953 1.637127 -1.178047 H 3.576223 1.624238 -1.100660 H 4.519281 0.909285 0.207959 C 5.744920 -1.101166 -1.317529 H 5.868721 -1.286221 -0.244273 H 5.731251 -2.070018 -1.827818 H 6.625027 -0.544790 -1.658446 H -4.270591 -1.282443 -0.122136 H -2.889657 1.420659 -0.515961 H -5.155854 2.336917 -0.826676 H -3.966449 1.625076 -2.880922 H -4.338078 -0.629769 -3.851457 H -3.114303 -2.004078 -2.167448 H -3.918244 -2.398139 2.691711 H -5.060003 -1.053257 4.455875 H -3.128951 -2.429299 5.170097 H -0.845430 -1.480547 5.283951 H -0.356367 -1.194866 2.846581 H -2.325851 0.174199 2.309322 Pd 0.071454 -0.106285 0.048557 C -0.005227 -2.166473 -2.987672 C 0.393406 -3.384917 -3.834711 C -0.219952 -0.942622 -3.885369 H -0.961553 -2.393750 -2.510602 H 0.508525 -4.280167 -3.218515 H -0.365374 -3.581019 -4.600978 H 1.348971 -3.201885 -4.340460 H -0.370542 -0.030417 -3.302921 H 0.630864 -0.777331 -4.556490 H -1.102567 -1.098413 -4.516127 C 1.728991 -2.844005 1.792870 C 2.172829 -1.839202 2.865891 C 2.514321 -4.155982 1.934946 H 0.671860 -3.069017 1.963674 H 1.759155 -0.842332 2.680089 H 1.843350 -2.175443 3.855579 H 3.263815 -1.742010 2.901266 H 2.181746 -4.895287 1.202742 H 3.584544 -3.980669 1.772867 H 2.386505 -4.572571 2.940801 O 1.155346 -5.048053 -0.970760 C 1.437759 -6.392702 -1.276823 H 0.798515 -6.762439 -2.089608 H 2.478870 -6.412152 -1.600080 H 1.319870 -7.040234 -0.397767 C -1.556625 3.750286 0.299440 C -0.653372 2.788550 -0.160997 C -0.143683 1.814082 0.741143 C -0.474918 1.948681 2.116049 C -1.373799 2.908034 2.533702 C -1.939906 3.817702 1.629242 F 1.411518 1.544352 0.554796 H -1.631846 2.960210 3.589019 H -0.025937 1.259203 2.824744 H -2.637799 4.576318 1.965420 H -1.961180 4.459665 -0.416611 C -0.390863 2.718513 -1.628652 F -1.325475 1.973045 -2.294873 F -0.427731 3.932260 -2.207779 F 0.793672 2.164025 -1.948392 107 Pd(BrettPhos)(trifluoromethyl fluorobenzene-m)-TS, E(wB97XD/BSII)=-2653.8232019 C 0.865803 -2.420126 -0.582896 C 1.083215 -1.844168 -1.854713 C 2.287646 -1.169291 -2.097038 C 3.279981 -1.054761 -1.133689 C 3.052588 -1.645285 0.111091 C 1.873797 -2.319150 0.409960 C -0.320587 -3.318397 -0.343871 C -0.111572 -4.684005 -0.635909 C -1.118487 -5.613243 -0.426160 C -2.356047 -5.203443 0.064570 C -2.584099 -3.862965 0.337821 C -1.572692 -2.899045 0.136755 H 2.450048 -0.716563 -3.071566 H 3.817403 -1.565316 0.878526 H -0.964499 -6.664409 -0.639208 H -3.128739 -5.947240 0.218029 O -3.773864 -3.393457 0.796276 C -4.844756 -4.291794 0.962994 H -5.684349 -3.690341 1.314202 H -5.114208 -4.774677 0.015055 H -4.613442 -5.060466 1.711325 P -1.887292 -1.089941 0.361854 C -2.349212 -0.716042 2.126927 C -3.779947 -0.951724 2.627677 C -1.331222 -1.343037 3.086195 C -3.939129 -0.355569 4.031666 H -4.513116 -0.498056 1.951667 C -1.498029 -0.795035 4.505519 H -1.459879 -2.435700 3.089059 C -2.932685 -0.964485 5.012479 H -3.785039 0.731508 3.978700 H -1.241342 0.272585 4.498400 H -3.041943 -0.507205 6.002876 C -3.445975 -0.742771 -0.590378 C -3.721962 0.767826 -0.593684 C -3.403833 -1.275089 -2.026828 C -5.027576 1.091183 -1.322726 H -3.752332 1.172138 0.424105 C -4.707860 -0.956121 -2.765869 H -2.566337 -0.806744 -2.557961 C -5.008365 0.545629 -2.752651 H -5.871972 0.648660 -0.774500 H -5.535839 -1.495083 -2.282755 H -5.963103 0.746012 -3.252646 C 4.562901 -0.297979 -1.415855 H 4.474660 0.127304 -2.424025 C 4.751920 0.867586 -0.434975 H 5.632924 1.459086 -0.709468 H 3.874784 1.521050 -0.427722 H 4.903753 0.500694 0.587102 C 5.777196 -1.236485 -1.406240 H 5.911554 -1.693313 -0.418477 H 5.658659 -2.043992 -2.136504 H 6.693452 -0.685746 -1.646973 H -4.261490 -1.253941 -0.067945 H -2.894167 1.277516 -1.100219 H -5.180102 2.175286 -1.323630 H -4.232333 1.072561 -3.326104 H -4.648404 -1.325646 -3.796595 H -3.225942 -2.357073 -2.031229 H -3.988974 -2.025708 2.656340 H -4.962953 -0.515276 4.390501 H -3.150068 -2.035959 5.131652 H -0.790758 -1.289923 5.182013 H -0.318379 -1.138005 2.728198 H -2.172708 0.369731 2.149109 Pd 0.051508 0.020033 -0.141124 C 0.090175 -2.016761 -2.994115 C 0.580909 -3.100220 -3.965437 C -0.194656 -0.705798 -3.736650 H -0.853895 -2.362776 -2.563958 H 0.764301 -4.041560 -3.439745 H -0.161536 -3.275228 -4.752608 H 1.518411 -2.793683 -4.444432 H -0.486028 0.087142 -3.037970 H 0.680399 -0.355518 -4.295217 H -1.006274 -0.849798 -4.459026 C 1.702654 -2.939560 1.787742 C 2.174019 -2.007489 2.913534 C 2.427826 -4.290409 1.879752 H 0.635030 -3.124817 1.939419 H 1.813352 -0.984539 2.764607 H 1.804169 -2.368132 3.879856 H 3.267447 -1.967805 2.976439 H 2.068891 -4.985616 1.116951 H 3.505542 -4.155243 1.729132 H 2.275916 -4.742022 2.866909 O 1.118183 -5.002480 -1.128931 C 1.379434 -6.347958 -1.450279 H 0.691709 -6.718162 -2.222073 H 2.398852 -6.369651 -1.836455 H 1.314196 -6.994101 -0.564547 C -1.895740 3.491611 0.931640 C -1.045837 2.743953 0.135627 C -0.134482 1.856869 0.741709 C 0.029548 1.895381 2.141636 C -0.808341 2.696050 2.910410 C -1.799832 3.480025 2.327857 F 1.297657 1.789778 -0.039517 H -1.124073 2.773352 -0.943963 H -0.685260 2.698786 3.990444 H 0.786927 1.274529 2.609673 H -2.466607 4.082884 2.933994 C -2.992588 4.295342 0.294803 F -2.998132 4.203356 -1.047353 F -2.916192 5.601353 0.603872 F -4.208249 3.874900 0.713916 107 Pd(BrettPhos)(trifluoromethyl fluorobenzene-p)-TS, E(wB97XD/BSII)=-2653.8263433 C 0.853881 -2.438461 -0.615349 C 1.062365 -1.886900 -1.898198 C 2.218650 -1.126094 -2.125117 C 3.170966 -0.914111 -1.136319 C 2.963629 -1.510256 0.108677 C 1.830305 -2.264694 0.394692 C -0.336121 -3.317057 -0.340549 C -0.150137 -4.700793 -0.546852 C -1.164871 -5.599748 -0.257665 C -2.385747 -5.141766 0.233338 C -2.591671 -3.783034 0.418782 C -1.575567 -2.848706 0.125216 H 2.373021 -0.679366 -3.103650 H 3.707756 -1.367241 0.887616 H -1.029073 -6.664479 -0.405345 H -3.162132 -5.863650 0.456697 O -3.762015 -3.264748 0.875225 C -4.831066 -4.138138 1.153637 H -5.650568 -3.504933 1.496325 H -5.145467 -4.685601 0.255922 H -4.570935 -4.852303 1.944902 P -1.890484 -1.028194 0.214463 C -2.360476 -0.546336 1.956727 C -3.842675 -0.504797 2.352507 C -1.543985 -1.352490 2.973795 C -3.991450 0.088090 3.759411 H -4.420246 0.101205 1.645933 C -1.712354 -0.789833 4.387627 H -1.867852 -2.402984 2.949051 C -3.186491 -0.707853 4.789721 H -3.645167 1.129861 3.753606 H -1.278693 0.216367 4.425638 H -3.281520 -0.246946 5.779438 C -3.434969 -0.764623 -0.787307 C -3.633930 0.739704 -1.030139 C -3.440018 -1.516653 -2.123828 C -4.941730 1.004671 -1.780366 H -3.615809 1.294514 -0.084961 C -4.745784 -1.260148 -2.883600 H -2.595866 -1.172752 -2.733901 C -4.983612 0.236199 -3.104110 H -5.789098 0.695528 -1.151376 H -5.583927 -1.680668 -2.309388 H -5.942816 0.397859 -3.609503 C 4.383521 -0.040261 -1.389779 H 4.289737 0.357840 -2.408446 C 4.412871 1.155593 -0.427016 H 5.229768 1.837394 -0.689142 H 3.467639 1.705176 -0.458371 H 4.576628 0.823976 0.605755 C 5.685016 -0.849803 -1.319120 H 5.829561 -1.274909 -0.318701 H 5.676927 -1.676441 -2.037413 H 6.548166 -0.211310 -1.538289 H -4.270343 -1.141978 -0.188334 H -2.786340 1.113975 -1.621630 H -5.057679 2.079669 -1.960008 H -4.202769 0.628433 -3.771306 H -4.725254 -1.787099 -3.844854 H -3.305583 -2.592327 -1.965349 H -4.261241 -1.516164 2.331231 H -5.051811 0.108920 4.038912 H -3.602635 -1.723285 4.867356 H -1.153002 -1.408152 5.100158 H -0.487546 -1.333288 2.692082 H -1.992974 0.486795 1.996731 Pd -0.044043 0.145438 -0.465133 C 0.123616 -2.186040 -3.058584 C 0.716924 -3.296387 -3.939064 C -0.215103 -0.950816 -3.901174 H -0.812776 -2.564525 -2.637354 H 0.942458 -4.185935 -3.344341 H 0.015478 -3.571906 -4.734928 H 1.648175 -2.957592 -4.408628 H -0.584218 -0.129966 -3.274958 H 0.656587 -0.583170 -4.453668 H -0.986913 -1.199976 -4.638323 C 1.688894 -2.905247 1.768779 C 2.084397 -1.966747 2.916851 C 2.509961 -4.202069 1.845076 H 0.636284 -3.169340 1.911751 H 1.598440 -0.990714 2.827787 H 1.790310 -2.407104 3.875987 H 3.167211 -1.802085 2.953622 H 2.215337 -4.901815 1.059677 H 3.577475 -3.985703 1.717973 H 2.374552 -4.686012 2.819215 O 1.066960 -5.067636 -1.038245 C 1.307837 -6.436953 -1.262562 H 0.605821 -6.853211 -1.997050 H 2.322024 -6.501118 -1.657704 H 1.244944 -7.013240 -0.329929 C -1.701460 3.255966 1.749544 C -1.186243 2.707659 0.587347 C -0.101394 1.811284 0.665250 C 0.552328 1.627063 1.903791 C 0.024112 2.191264 3.050876 C -1.129173 2.979576 2.996017 F 1.044354 2.010325 -0.550261 H -2.578672 3.893374 1.689874 H -1.645779 2.911637 -0.372588 H 0.506454 2.004041 4.005697 H 1.451194 1.020675 1.944933 C -1.706714 3.558560 4.241382 F -1.192565 4.764340 4.560188 F -3.043273 3.733071 4.143061 F -1.493749 2.763603 5.313289 18 methyl fluorobenzoate-o, E(wB97XD/BSII)=-559.3202595 C -0.010277 -0.601023 -0.059129 C 1.386455 -0.626860 0.037093 C 2.130807 0.541589 0.086338 C 1.480631 1.773542 0.040398 C 0.096236 1.829723 -0.053681 C -0.633687 0.649148 -0.102341 H 3.211987 0.493743 0.161565 F -1.961320 0.756939 -0.191082 H -0.436768 2.773275 -0.090319 H 2.050998 2.696591 0.078447 H 1.866292 -1.598893 0.072639 C -0.700223 -1.924344 -0.104762 O -0.107364 -2.979290 -0.046975 O -2.028824 -1.835844 -0.215873 C -2.716958 -3.085047 -0.254284 H -3.772027 -2.833074 -0.354767 H -2.381638 -3.683104 -1.105072 H -2.541568 -3.646935 0.666359 18 methyl fluorobenzoate-m, E(wB97XD/BSII)=-559.3258985 C 0.057986 -0.645349 -0.102410 C 1.453108 -0.642105 -0.057325 C 2.154944 0.560606 0.034916 C 1.461518 1.764279 0.081836 C 0.070148 1.777960 0.038319 C -0.604480 0.569037 -0.052890 H 3.238285 0.532400 0.069465 F -1.945505 0.576648 -0.094286 H -0.493414 2.703887 0.074204 H 2.003754 2.701582 0.153878 H -0.503021 -1.568943 -0.173157 C 2.242593 -1.907560 -0.102171 O 3.450516 -1.958123 -0.053673 O 1.462731 -2.994529 -0.203138 C 2.156570 -4.240189 -0.246827 H 2.720030 -4.396090 0.676366 H 1.385264 -5.001800 -0.356690 H 2.846573 -4.265587 -1.093491 18 methyl fluorobenzoate-p, E(wB97XD/BSII)=-559.3271124 C 0.070855 -0.645319 0.000084 C 1.459429 -0.649002 0.000518 C 2.166899 0.555973 -0.000037 C 1.473486 1.768551 -0.001030 C 0.086068 1.786505 -0.001466 C -0.590980 0.574681 -0.000901 F -1.929814 0.582308 -0.001319 H -0.473084 2.715344 -0.002226 H 2.039678 2.693843 -0.001448 H 1.998751 -1.589205 0.001293 H -0.501087 -1.566390 0.000493 C 3.653915 0.606852 0.000393 O 4.303063 1.628711 -0.000063 O 4.208261 -0.616649 0.001364 C 5.633963 -0.640935 0.001845 H 6.027014 -0.142279 0.891134 H 5.908172 -1.695587 0.002593 H 6.027602 -0.143371 -0.887794 110 Pd(BrettPhos)(methyl fluorobenzoate-o), E(wB97XD/BSII)=-2544.6802235 C 1.061907 -1.419513 -0.505759 C 1.165351 -0.655056 -1.697557 C 2.358899 0.027627 -1.974794 C 3.459051 -0.021353 -1.132161 C 3.335001 -0.750214 0.052072 C 2.174258 -1.439877 0.384804 C -0.002284 -2.492473 -0.392541 C 0.347466 -3.731153 -0.977263 C -0.543762 -4.792755 -0.967653 C -1.803966 -4.644012 -0.391592 C -2.164676 -3.432972 0.179918 C -1.267187 -2.344833 0.199170 H 2.432353 0.592262 -2.901747 H 4.178938 -0.795260 0.736587 H -0.285327 -5.745859 -1.413805 H -2.487367 -5.484831 -0.407851 O -3.387228 -3.208337 0.732389 C -4.347856 -4.235217 0.697079 H -5.238471 -3.825500 1.175608 H -4.588847 -4.523329 -0.334523 H -4.014436 -5.121167 1.253017 P -1.698978 -0.676105 0.875410 C -2.080579 -0.804101 2.701829 C -3.435189 -1.349561 3.172881 C -0.933652 -1.508724 3.434706 C -3.575405 -1.181162 4.690983 H -4.261158 -0.832339 2.671386 C -1.075056 -1.375063 4.953228 H -0.921313 -2.573410 3.156288 C -2.435954 -1.881598 5.436390 H -3.565522 -0.109871 4.937161 H -0.964726 -0.316248 5.225176 H -2.538172 -1.730591 6.517534 C -3.344701 -0.238189 0.126655 C -3.693279 1.200388 0.539550 C -3.349361 -0.363410 -1.400456 C -5.035788 1.648598 -0.041742 H -3.706508 1.294666 1.632125 C -4.695073 0.076564 -1.986751 H -2.555277 0.271398 -1.812517 C -5.048094 1.505763 -1.565815 H -5.844346 1.039990 0.388835 H -5.481409 -0.609398 -1.639543 H -6.026027 1.791820 -1.970639 C 4.751843 0.690693 -1.483128 H 4.601017 1.185923 -2.451757 C 5.106473 1.775020 -0.456098 H 6.033740 2.287287 -0.737001 H 4.313058 2.525547 -0.378699 H 5.253711 1.339941 0.539397 C 5.907702 -0.306469 -1.645865 H 6.118891 -0.818873 -0.700001 H 5.664503 -1.068651 -2.393029 H 6.823617 0.207001 -1.959892 H -4.101215 -0.923730 0.522903 H -2.904902 1.872069 0.176235 H -5.228040 2.689554 0.243848 H -4.310609 2.199714 -1.993791 H -4.666434 -0.002777 -3.080241 H -3.129289 -1.395269 -1.699554 H -3.517576 -2.409216 2.910541 H -4.544121 -1.575810 5.021592 H -2.503430 -2.964812 5.258090 H -0.263546 -1.918748 5.452523 H 0.018831 -1.078695 3.114165 H -2.033274 0.257745 2.987049 Pd 0.161297 0.617866 0.418385 C 0.072301 -0.672482 -2.756045 C 0.493715 -1.537122 -3.952826 C -0.324853 0.737858 -3.207094 H -0.813212 -1.135245 -2.312543 H 0.754196 -2.549610 -3.630668 H -0.317587 -1.599820 -4.687198 H 1.370426 -1.107981 -4.452389 H -0.592334 1.362854 -2.348012 H 0.491786 1.238057 -3.741030 H -1.182305 0.690259 -3.888665 C 2.145525 -2.258405 1.665175 C 2.603080 -1.438871 2.879626 C 2.982863 -3.538290 1.531319 H 1.109591 -2.560006 1.842343 H 2.092557 -0.470686 2.917234 H 2.388376 -1.980394 3.807997 H 3.682226 -1.247788 2.852578 H 2.633639 -4.151445 0.696304 H 4.036801 -3.295154 1.350445 H 2.924919 -4.132074 2.450968 O 1.585365 -3.792599 -1.545307 C 1.989908 -5.003913 -2.134574 H 1.330591 -5.289647 -2.965215 H 2.995161 -4.827860 -2.518553 H 2.020744 -5.819065 -1.399095 C 1.380820 2.418080 0.619849 C 0.274141 2.500239 1.515813 C -0.827686 3.380789 1.232267 C -0.828208 4.051869 0.027266 C 0.217302 3.922735 -0.906465 C 1.301830 3.130135 -0.606478 H 2.338712 2.017091 0.943363 H 0.145304 4.464115 -1.843110 H 2.119590 3.048349 -1.317361 C -1.904411 3.412756 2.243113 O -1.875002 2.769791 3.276456 O -2.948007 4.189946 1.914540 C -4.019289 4.191393 2.850189 H -3.675476 4.514893 3.835958 H -4.753099 4.892076 2.451746 H -4.457373 3.192703 2.938725 F -1.840800 4.853863 -0.329594 H 0.374582 2.182928 2.549372 110 Pd(BrettPhos)(methyl fluorobenzoate-m), E(wB97XD/BSII)=-2544.6845995 C 1.050927 -1.401236 -0.512008 C 1.170410 -0.669768 -1.723935 C 2.366110 0.005965 -2.004910 C 3.456150 -0.017591 -1.147495 C 3.318046 -0.713310 0.054702 C 2.153295 -1.395025 0.392223 C -0.007510 -2.479778 -0.389221 C 0.357676 -3.727775 -0.943973 C -0.526847 -4.794926 -0.924070 C -1.795514 -4.643208 -0.367438 C -2.171321 -3.423178 0.174297 C -1.281008 -2.329290 0.183078 H 2.450216 0.545596 -2.945779 H 4.153814 -0.740182 0.750168 H -0.256250 -5.754978 -1.347577 H -2.473343 -5.488682 -0.375834 O -3.402998 -3.194009 0.704786 C -4.355119 -4.229121 0.682211 H -5.254193 -3.816030 1.141707 H -4.582541 -4.542730 -0.344992 H -4.020923 -5.099550 1.261776 P -1.731211 -0.649285 0.816947 C -2.136395 -0.742035 2.641896 C -3.496192 -1.280628 3.106231 C -0.996589 -1.433482 3.398369 C -3.652802 -1.097513 4.621134 H -4.316091 -0.766830 2.591254 C -1.155857 -1.284116 4.913470 H -0.977140 -2.501159 3.132423 C -2.520919 -1.789191 5.385847 H -3.647136 -0.024010 4.857735 H -1.050927 -0.222394 5.176454 H -2.635806 -1.629005 6.464385 C -3.368848 -0.234320 0.037710 C -3.713159 1.219796 0.398542 C -3.358059 -0.411354 -1.484281 C -5.045762 1.656144 -0.214521 H -3.739055 1.351351 1.487434 C -4.694471 0.015817 -2.100290 H -2.556266 0.204192 -1.909776 C -5.041361 1.461128 -1.732860 H -5.863772 1.068552 0.227055 H -5.489486 -0.652180 -1.738243 H -6.012194 1.740438 -2.158877 C 4.753170 0.683299 -1.505730 H 4.609562 1.157023 -2.486136 C 5.105564 1.790416 -0.502646 H 6.036933 2.291582 -0.789747 H 4.315428 2.546501 -0.449985 H 5.244411 1.379149 0.504159 C 5.906591 -0.321068 -1.639187 H 6.107495 -0.816083 -0.681844 H 5.666445 -1.096560 -2.373591 H 6.827057 0.182698 -1.955604 H -4.133006 -0.902659 0.448441 H -2.914339 1.872140 0.021785 H -5.236627 2.707625 0.032147 H -4.293122 2.133724 -2.176247 H -4.654436 -0.100942 -3.189947 H -3.140093 -1.453934 -1.744677 H -3.577583 -2.342714 2.853661 H -4.624759 -1.489996 4.944626 H -2.584137 -2.874035 5.216245 H -0.348713 -1.820629 5.427353 H -0.041975 -1.003565 3.084243 H -2.093583 0.324798 2.909474 Pd 0.139602 0.633114 0.360821 C 0.090130 -0.714072 -2.794429 C 0.534093 -1.590346 -3.974439 C -0.316370 0.686339 -3.267750 H -0.795420 -1.181117 -2.355228 H 0.805059 -2.594246 -3.634183 H -0.269654 -1.675326 -4.714868 H 1.409254 -1.157366 -4.473247 H -0.615228 1.313609 -2.420840 H 0.505332 1.196513 -3.783485 H -1.155635 0.621270 -3.970225 C 2.112753 -2.185066 1.690004 C 2.550079 -1.336843 2.892042 C 2.958929 -3.462692 1.595222 H 1.076358 -2.489057 1.859852 H 2.031570 -0.372208 2.903384 H 2.329441 -1.860539 3.829230 H 3.627914 -1.137557 2.872807 H 2.623695 -4.096115 0.769623 H 4.013783 -3.217809 1.422436 H 2.892007 -4.036091 2.527095 O 1.603278 -3.792486 -1.494066 C 2.021512 -5.011062 -2.058259 H 1.373994 -5.313656 -2.892218 H 3.030497 -4.835656 -2.432598 H 2.047637 -5.814052 -1.309370 C 1.378260 2.430350 0.494543 C 0.282218 2.556901 1.400100 C -0.805325 3.420203 1.061401 C -0.840940 4.074352 -0.152445 C 0.220536 3.885082 -1.050590 C 1.309728 3.106339 -0.755830 H -1.671016 4.713516 -0.427745 H 2.114493 3.010786 -1.477486 H 0.380080 2.263388 2.440913 C -1.916568 3.519083 2.035516 O -1.954138 2.936307 3.100722 O -2.921731 4.305086 1.607251 C -4.042827 4.387849 2.479267 H -3.745876 4.772647 3.458192 H -4.741347 5.070902 1.995856 H -4.502490 3.403840 2.609352 H 2.336928 2.036502 0.824532 F 0.153456 4.504536 -2.247687 110 Pd(BrettPhos)(methyl fluorobenzoate-p), E(wB97XD/BSII)=-2544.6877788 C 1.064359 -1.424428 -0.496288 C 1.173750 -0.645885 -1.679251 C 2.374935 0.027685 -1.948755 C 3.474075 -0.043284 -1.107789 C 3.341819 -0.782339 0.069696 C 2.175816 -1.465274 0.394657 C -0.004281 -2.493093 -0.393840 C 0.341593 -3.730333 -0.984157 C -0.550627 -4.791072 -0.973035 C -1.807865 -4.643194 -0.389998 C -2.165825 -3.432836 0.184387 C -1.268101 -2.344781 0.199062 H 2.453178 0.608590 -2.863984 H 4.185850 -0.842208 0.752995 H -0.295033 -5.743257 -1.422789 H -2.491285 -5.484039 -0.403925 O -3.385460 -3.208709 0.743954 C -4.346361 -4.235434 0.712023 H -5.234508 -3.826428 1.195740 H -4.592638 -4.522088 -0.318751 H -4.010135 -5.122222 1.264884 P -1.701432 -0.671461 0.858171 C -2.071966 -0.775362 2.687251 C -3.416486 -1.332149 3.173242 C -0.911252 -1.455047 3.421627 C -3.548766 -1.147543 4.690236 H -4.251854 -0.830586 2.671379 C -1.044621 -1.304602 4.939147 H -0.886391 -2.522908 3.156778 C -2.395504 -1.824389 5.436216 H -3.551084 -0.073398 4.923642 H -0.947391 -0.241166 5.197759 H -2.493369 -1.663274 6.516293 C -3.351219 -0.249643 0.109812 C -3.707095 1.190517 0.510339 C -3.358350 -0.390486 -1.416138 C -5.052792 1.625502 -0.074058 H -3.722097 1.292957 1.602102 C -4.708049 0.035671 -2.003425 H -2.568671 0.243900 -1.837243 C -5.067390 1.467335 -1.596594 H -5.857411 1.016823 0.363584 H -5.489921 -0.650394 -1.646524 H -6.047439 1.744532 -2.002535 C 4.776547 0.652555 -1.455159 H 4.631934 1.151894 -2.421780 C 5.141402 1.733086 -0.428380 H 6.086490 2.218838 -0.697275 H 4.363430 2.499376 -0.383841 H 5.261152 1.301917 0.572868 C 5.917657 -0.361366 -1.618131 H 6.124985 -0.875155 -0.671989 H 5.663536 -1.121715 -2.363807 H 6.839583 0.139649 -1.934762 H -4.102689 -0.935832 0.514353 H -2.921373 1.862937 0.141970 H -5.252065 2.668003 0.202181 H -4.333503 2.159579 -2.033802 H -4.682313 -0.054994 -3.096023 H -3.133142 -1.424140 -1.704700 H -3.487809 -2.395807 2.923553 H -4.510059 -1.550752 5.032049 H -2.449081 -2.910274 5.269745 H -0.222447 -1.831117 5.439374 H 0.032958 -1.016457 3.088119 H -2.036724 0.290761 2.957616 Pd 0.149155 0.636985 0.372731 C 0.087254 -0.651182 -2.745723 C 0.520271 -1.497763 -3.951205 C -0.310916 0.764048 -3.180728 H -0.799882 -1.123806 -2.315580 H 0.787159 -2.512037 -3.640086 H -0.287672 -1.557860 -4.689540 H 1.395441 -1.055969 -4.442169 H -0.610688 1.368922 -2.317374 H 0.515681 1.283483 -3.678711 H -1.148394 0.721517 -3.887211 C 2.139283 -2.294356 1.668207 C 2.610782 -1.491021 2.888434 C 2.960737 -3.583393 1.523450 H 1.100305 -2.584858 1.846104 H 2.120506 -0.512764 2.932085 H 2.383873 -2.033772 3.813205 H 3.693438 -1.320997 2.864001 H 2.600790 -4.188128 0.687006 H 4.016364 -3.351021 1.338610 H 2.900497 -4.181651 2.440107 O 1.576292 -3.790992 -1.558246 C 1.977080 -5.000471 -2.153800 H 1.312853 -5.283286 -2.981504 H 2.980139 -4.823372 -2.542925 H 2.011872 -5.817987 -1.421077 C 1.345873 2.447339 0.552973 C 0.253981 2.499854 1.476268 C -0.848351 3.382158 1.216776 C -0.901840 4.111662 0.048713 C 0.136796 4.024091 -0.901080 C 1.216905 3.223396 -0.625019 H -1.751734 4.755880 -0.146584 H 0.108903 4.589641 -1.825422 H 0.390159 2.166701 2.501365 H 2.332266 2.085977 0.833665 F 2.232010 3.185801 -1.506846 C -1.931210 3.412104 2.217565 O -1.936896 2.772217 3.252245 O -2.960824 4.206503 1.861346 C -4.054289 4.225708 2.770003 H -3.729842 4.546502 3.763206 H -4.770521 4.935073 2.354738 H -4.507749 3.233241 2.850017 110 Pd(BrettPhos)(methyl fluorobenzoate-o)-TS, E(wB97XD/BSII)=-2544.6399201 C 0.806826 -2.550953 -0.595878 C 1.002772 -2.166564 -1.949570 C 2.162506 -1.484227 -2.294827 C 3.144325 -1.156770 -1.360604 C 2.956158 -1.565433 -0.046059 C 1.812421 -2.265804 0.359372 C -0.358742 -3.450248 -0.269715 C -0.144121 -4.829621 -0.477269 C -1.183657 -5.736056 -0.334755 C -2.461963 -5.287467 -0.013166 C -2.690614 -3.935634 0.198834 C -1.633465 -3.002842 0.121109 H 2.298075 -1.159356 -3.322909 H 3.706105 -1.323730 0.699240 H -1.028201 -6.796484 -0.493775 H -3.266424 -6.009984 0.055728 O -3.923944 -3.429313 0.460951 C -4.984877 -4.317525 0.718477 H -5.833495 -3.693193 1.001696 H -5.247287 -4.902110 -0.172558 H -4.744832 -4.999576 1.544408 P -1.865269 -1.215809 0.538400 C -2.426056 -1.069716 2.306018 C -3.814610 -1.575971 2.717707 C -1.367232 -1.596031 3.281816 C -4.146796 -1.100025 4.136342 H -4.584016 -1.246609 2.011908 C -1.689813 -1.173903 4.719077 H -1.320638 -2.693174 3.215570 C -3.100288 -1.596521 5.137941 H -4.181095 -0.001261 4.154440 H -1.604862 -0.079872 4.789413 H -3.324453 -1.222893 6.143847 C -3.291536 -0.574452 -0.468119 C -3.694002 0.816620 0.057145 C -2.868935 -0.525500 -1.944495 C -4.696886 1.519317 -0.861583 H -4.122510 0.735222 1.061900 C -3.884665 0.197936 -2.830794 H -1.903484 -0.010773 -2.020495 C -4.176466 1.600832 -2.296850 H -5.653323 0.975870 -0.854333 H -4.821542 -0.376524 -2.871562 H -4.902295 2.113161 -2.939357 C 4.309224 -0.284746 -1.784799 H 4.497799 -0.494488 -2.846744 C 3.897894 1.192635 -1.662730 H 4.689773 1.847700 -2.045251 H 2.972499 1.390345 -2.212568 H 3.705405 1.448297 -0.615516 C 5.605353 -0.561059 -1.018913 H 5.523159 -0.255312 0.030424 H 5.870120 -1.623782 -1.046202 H 6.430580 0.009733 -1.457905 H -4.136609 -1.261939 -0.360044 H -2.805185 1.447938 0.144336 H -4.894261 2.522409 -0.466407 H -3.253628 2.198247 -2.312019 H -3.496681 0.246038 -3.855896 H -2.713383 -1.545154 -2.315191 H -3.820131 -2.671082 2.700843 H -5.144539 -1.452626 4.424444 H -3.148213 -2.693961 5.189068 H -0.944980 -1.592068 5.406652 H -0.383445 -1.213676 2.998121 H -2.424174 0.026854 2.411377 Pd 0.136320 -0.197761 0.176733 C -0.006141 -2.504897 -3.036512 C 0.414039 -3.772187 -3.797235 C -0.232822 -1.348383 -4.021466 H -0.961282 -2.717400 -2.548785 H 0.524910 -4.625138 -3.123504 H -0.330701 -4.022306 -4.561580 H 1.376647 -3.613484 -4.297682 H -0.300738 -0.388051 -3.503821 H 0.583397 -1.279750 -4.750571 H -1.157358 -1.517595 -4.585723 C 1.726220 -2.774448 1.791278 C 2.178147 -1.734509 2.825100 C 2.539676 -4.067579 1.952654 H 0.677537 -3.013441 1.992197 H 1.729195 -0.753756 2.635959 H 1.895710 -2.060958 3.832521 H 3.266548 -1.606723 2.818928 H 2.210459 -4.831472 1.244765 H 3.603554 -3.874744 1.769700 H 2.435606 -4.459986 2.970988 O 1.120841 -5.185612 -0.836473 C 1.390307 -6.547497 -1.069074 H 0.789966 -6.940142 -1.900675 H 2.447206 -6.601640 -1.331340 H 1.208980 -7.152750 -0.171005 C -1.478732 3.680245 0.195041 C -0.639637 2.613601 -0.181266 C -0.168597 1.693394 0.810992 C -0.574715 1.913302 2.162535 C -1.422234 2.947293 2.478698 C -1.888094 3.851283 1.499855 F 1.428529 1.511571 0.748384 H -1.731642 3.072584 3.514144 H -0.202558 1.241671 2.930877 H -2.546687 4.668332 1.773760 H -1.823329 4.356017 -0.581291 O 0.287278 1.349515 -1.970045 C -0.316320 2.341800 -1.569517 O -0.777699 3.268680 -2.437625 C -0.565476 2.975074 -3.811675 H 0.498352 2.842738 -4.024042 H -1.100133 2.064060 -4.099291 H -0.960951 3.831282 -4.358654 110 Pd(BrettPhos)(methyl fluorobenzoate-m)-TS, E(wB97XD/BSII)=-2544.6332721 C 0.870147 -2.430307 -0.588457 C 1.091347 -1.863725 -1.863434 C 2.294994 -1.188837 -2.106401 C 3.283738 -1.065524 -1.140122 C 3.053323 -1.648449 0.107206 C 1.874133 -2.321964 0.406505 C -0.319718 -3.323352 -0.346440 C -0.112277 -4.691922 -0.626566 C -1.122104 -5.617568 -0.415540 C -2.361747 -5.201352 0.064138 C -2.588414 -3.858360 0.325753 C -1.573704 -2.897589 0.124700 H 2.459948 -0.741855 -3.083172 H 3.815394 -1.562145 0.876735 H -0.969057 -6.670629 -0.619691 H -3.136963 -5.942418 0.218054 O -3.780912 -3.383712 0.772290 C -4.847906 -4.282512 0.958530 H -5.686641 -3.678705 1.307854 H -5.123232 -4.778858 0.019189 H -4.608998 -5.040641 1.715189 P -1.883332 -1.086050 0.345394 C -2.351958 -0.712628 2.109779 C -3.782713 -0.953016 2.608523 C -1.334681 -1.334856 3.072956 C -3.947767 -0.353047 4.010236 H -4.517383 -0.506577 1.929156 C -1.506633 -0.784286 4.490746 H -1.460179 -2.427908 3.077714 C -2.941907 -0.956601 4.994954 H -3.796842 0.734313 3.955160 H -1.253262 0.284035 4.481834 H -3.054667 -0.496899 5.983818 C -3.438967 -0.735577 -0.611795 C -3.715282 0.775724 -0.609000 C -3.383204 -1.259811 -2.050859 C -5.014915 1.098728 -1.348966 H -3.755445 1.171068 0.412736 C -4.677688 -0.935577 -2.803925 H -2.538616 -0.790693 -2.569892 C -4.977923 0.565992 -2.783448 H -5.864639 0.649503 -0.814687 H -5.512215 -1.477206 -2.335483 H -5.926377 0.770556 -3.293935 C 4.565233 -0.306323 -1.422550 H 4.478670 0.113113 -2.433357 C 4.747257 0.865464 -0.447755 H 5.625959 1.459675 -0.723942 H 3.866900 1.514656 -0.445215 H 4.899080 0.504870 0.576572 C 5.782718 -1.240485 -1.404244 H 5.915109 -1.692153 -0.413844 H 5.669366 -2.051911 -2.130989 H 6.698030 -0.687869 -1.644457 H -4.258294 -1.250266 -0.098992 H -2.884517 1.293336 -1.101702 H -5.174544 2.182767 -1.347412 H -4.193400 1.097183 -3.341425 H -4.605527 -1.297121 -3.836654 H -3.207371 -2.342081 -2.058713 H -3.986315 -2.027913 2.641022 H -4.972009 -0.515109 4.366930 H -3.156656 -2.028391 5.116452 H -0.799471 -1.275570 5.170020 H -0.321612 -1.127438 2.717250 H -2.178509 0.373728 2.131781 Pd 0.046307 0.034036 -0.157806 C 0.100242 -2.043392 -3.003276 C 0.584376 -3.142656 -3.960017 C -0.174096 -0.740375 -3.763447 H -0.847361 -2.376511 -2.570868 H 0.759481 -4.078950 -3.422707 H -0.157598 -3.321558 -4.746843 H 1.525436 -2.849400 -4.440413 H -0.457066 0.064689 -3.075371 H 0.702901 -0.406006 -4.328789 H -0.988308 -0.887594 -4.482392 C 1.699239 -2.932600 1.788171 C 2.167276 -1.992510 2.908700 C 2.424495 -4.282469 1.892633 H 0.631205 -3.117127 1.937878 H 1.808711 -0.970273 2.750445 H 1.793163 -2.345098 3.876368 H 3.260525 -1.953855 2.975569 H 2.067734 -4.983579 1.134327 H 3.502567 -4.148133 1.743685 H 2.270262 -4.726538 2.882881 O 1.119443 -5.017596 -1.110315 C 1.380927 -6.367253 -1.412763 H 0.699425 -6.745883 -2.186044 H 2.403742 -6.395674 -1.789460 H 1.306410 -7.002092 -0.519603 C -1.889765 3.523704 0.937459 C -1.043552 2.767641 0.133220 C -0.135101 1.877418 0.730272 C 0.035911 1.903430 2.129020 C -0.795083 2.702277 2.908419 C -1.780243 3.498976 2.333597 F 1.295877 1.798523 -0.058355 H -1.123548 2.810438 -0.945820 H -0.667174 2.695327 3.987953 H 0.794797 1.277207 2.587685 H -2.443720 4.110147 2.933730 C -2.964262 4.361350 0.339073 O -3.690879 5.105124 0.960363 O -3.074198 4.191063 -0.994682 C -4.086615 4.968733 -1.622280 H -3.895474 6.036281 -1.484748 H -4.046274 4.706629 -2.679721 H -5.069574 4.732187 -1.205771 110 Pd(BrettPhos)(methyl fluorobenzoate-p)-TS, E(wB97XD/BSII)=-2544.6394202 C 0.850287 -2.433413 -0.606818 C 1.059250 -1.899563 -1.897136 C 2.210052 -1.132619 -2.130289 C 3.157722 -0.900682 -1.140865 C 2.951249 -1.482978 0.110319 C 1.821018 -2.239670 0.403845 C -0.344782 -3.299229 -0.317164 C -0.169838 -4.688830 -0.490014 C -1.191832 -5.572317 -0.179319 C -2.408554 -5.092973 0.301603 C -2.603503 -3.728638 0.454427 C -1.580398 -2.810014 0.136575 H 2.364334 -0.696901 -3.113758 H 3.691823 -1.324106 0.889573 H -1.064865 -6.641284 -0.301911 H -3.190435 -5.802881 0.543526 O -3.768848 -3.190094 0.900402 C -4.840845 -4.048989 1.210458 H -5.653832 -3.401675 1.542139 H -5.165665 -4.618697 0.330429 H -4.578610 -4.743049 2.018750 P -1.884633 -0.986418 0.183708 C -2.359586 -0.465543 1.914204 C -3.845199 -0.382976 2.290745 C -1.575883 -1.266781 2.960783 C -3.994700 0.257481 3.676574 H -4.404238 0.211883 1.560581 C -1.743915 -0.661867 4.358217 H -1.929191 -2.308023 2.959885 C -3.219275 -0.523270 4.740741 H -3.623477 1.290639 3.634590 H -1.275748 0.329359 4.382085 H -3.308014 -0.027250 5.713951 C -3.424074 -0.739109 -0.830860 C -3.618209 0.759829 -1.109924 C -3.426541 -1.521030 -2.150116 C -4.924284 1.009748 -1.868501 H -3.600221 1.337448 -0.178701 C -4.729484 -1.279507 -2.919797 H -2.580042 -1.192133 -2.765098 C -4.964600 0.211820 -3.174631 H -5.773265 0.715683 -1.234362 H -5.570048 -1.685812 -2.338898 H -5.922559 0.363438 -3.685516 C 4.363201 -0.019154 -1.401157 H 4.268167 0.366911 -2.424328 C 4.379101 1.187489 -0.451651 H 5.189932 1.874072 -0.720124 H 3.428463 1.727096 -0.491693 H 4.544624 0.869259 0.585082 C 5.671514 -0.816498 -1.318763 H 5.817008 -1.230178 -0.313705 H 5.672924 -1.650482 -2.028663 H 6.529479 -0.172454 -1.542008 H -4.263093 -1.099965 -0.226884 H -2.768613 1.118031 -1.708579 H -5.038314 2.080688 -2.072033 H -4.181852 0.587989 -3.848774 H -4.706758 -1.827845 -3.868993 H -3.294832 -2.593282 -1.968196 H -4.283776 -1.386150 2.297524 H -5.057243 0.313041 3.943436 H -3.665888 -1.523069 4.847857 H -1.215661 -1.280537 5.093550 H -0.516114 -1.284600 2.691379 H -1.971590 0.559520 1.940411 Pd -0.047418 0.182101 -0.537884 C 0.130049 -2.228300 -3.057502 C 0.732230 -3.361381 -3.902500 C -0.201743 -1.017034 -3.936660 H -0.809590 -2.597074 -2.634699 H 0.953662 -4.233749 -3.281560 H 0.038133 -3.659524 -4.696745 H 1.667098 -3.033813 -4.372829 H -0.573411 -0.176771 -3.338196 H 0.673761 -0.667204 -4.494686 H -0.969510 -1.286371 -4.670876 C 1.677612 -2.859157 1.787517 C 2.063881 -1.901175 2.922558 C 2.504461 -4.150818 1.885990 H 0.625741 -3.126234 1.930969 H 1.572323 -0.929461 2.818814 H 1.770010 -2.329521 3.887138 H 3.145580 -1.729505 2.960229 H 2.216483 -4.863048 1.109360 H 3.571487 -3.931104 1.760445 H 2.367300 -4.621519 2.866363 O 1.044555 -5.077181 -0.971403 C 1.274385 -6.453511 -1.161812 H 0.569938 -6.881644 -1.887125 H 2.288576 -6.535828 -1.553559 H 1.205062 -7.006118 -0.215472 C -1.680057 3.259019 1.719575 C -1.179955 2.731770 0.542341 C -0.096247 1.831412 0.595796 C 0.595580 1.647613 1.814763 C 0.082755 2.190343 2.974999 C -1.086558 2.966393 2.958481 F 1.043752 2.033837 -0.665351 H -2.562698 3.889889 1.687708 H -1.654025 2.943412 -0.408997 H 0.569602 2.005199 3.927874 H 1.500745 1.049182 1.826931 C -1.666459 3.374047 4.244411 O -1.204467 3.107226 5.337087 O -2.825165 4.058717 4.102820 C -3.462484 4.419810 5.320663 H -2.814616 5.058386 5.926985 H -4.366167 4.958257 5.033113 H -3.718874 3.528673 5.901013 13 fluorobenzonitrile-o, E(wB97XD/BSII)=-423.6842606 C 0.054417 -0.648483 0.000090 C 1.454944 -0.643471 0.000540 C 2.148541 0.558480 -0.000018 C 1.449845 1.764865 -0.001029 C 0.058873 1.779756 -0.001487 C -0.621344 0.573663 -0.000923 H 3.233088 0.555473 0.000342 F -1.954060 0.572067 -0.001351 H -0.504413 2.705894 -0.002266 H 1.990718 2.705814 -0.001468 H 1.983080 -1.590873 0.001335 C -0.680478 -1.878825 0.000641 N -1.257371 -2.883613 0.001093 13 fluorobenzonitrile-m, E(wB97XD/BSII)=-423.6859416 C 0.064744 -0.652479 0.000098 C 1.463070 -0.640096 0.000549 C 2.169393 0.567229 -0.000006 C 1.468140 1.767420 -0.001020 C 0.076690 1.774708 -0.001483 C -0.598717 0.562455 -0.000912 H 3.253475 0.556521 0.000362 F -1.936536 0.565187 -0.001353 H -0.488068 2.700323 -0.002271 H 2.008389 2.708213 -0.001460 H -0.492840 -1.581579 0.000519 C 2.179806 -1.886536 0.001578 N 2.761623 -2.888691 0.002390 13 fluorobenzonitrile-p, E(wB97XD/BSII)=-423.687494 C 0.082755 -0.640585 0.000088 C 1.470175 -0.637627 0.000541 C 2.168722 0.575588 -0.000017 C 1.470308 1.788879 -0.001031 C 0.082888 1.791989 -0.001487 C -0.586066 0.575738 -0.000919 F -1.922520 0.575811 -0.001358 H -0.482436 2.716798 -0.002266 H 2.017461 2.725282 -0.001458 H 2.017226 -1.574090 0.001327 H -0.482670 -1.565333 0.000500 C 3.604891 0.575510 0.000449 N 4.764056 0.575447 0.000821 105 Pd(BrettPhos)(fluorobenzonitrile-o), E(wB97XD/BSII)=-2409.0441937 C 1.058015 -1.419577 -0.507721 C 1.157602 -0.657889 -1.701268 C 2.346382 0.032949 -1.978509 C 3.446510 -0.007604 -1.135329 C 3.326341 -0.734520 0.050720 C 2.169480 -1.430485 0.384239 C 0.000715 -2.498807 -0.392191 C 0.359907 -3.736232 -0.973581 C -0.524079 -4.803982 -0.962380 C -1.785748 -4.662752 -0.388034 C -2.155716 -3.453005 0.180375 C -1.265754 -2.358631 0.198001 H 2.417813 0.593882 -2.907844 H 4.170673 -0.773761 0.735135 H -0.258508 -5.756245 -1.406066 H -2.463542 -5.508088 -0.402986 O -3.379722 -3.234919 0.730447 C -4.340049 -4.262445 0.683144 H -5.234572 -3.854654 1.155813 H -4.571836 -4.545855 -0.351699 H -4.010825 -5.150203 1.238498 P -1.718042 -0.692573 0.865371 C -2.108618 -0.821481 2.691583 C -3.471981 -1.352767 3.153995 C -0.971483 -1.542921 3.424300 C -3.615266 -1.203264 4.673720 H -4.287466 -0.815507 2.657349 C -1.117849 -1.425900 4.943682 H -0.970651 -2.604300 3.134355 C -2.485903 -1.923835 5.415126 H -3.600306 -0.135814 4.935182 H -0.997626 -0.371979 5.231701 H -2.590595 -1.783979 6.497346 C -3.357535 -0.266909 0.099544 C -3.712603 1.180173 0.478220 C -3.357164 -0.430647 -1.424325 C -5.058137 1.600202 -0.119108 H -3.732690 1.312623 1.565772 C -4.705293 -0.017042 -2.023911 H -2.569306 0.202275 -1.850574 C -5.069170 1.419324 -1.638943 H -5.859592 0.992706 0.325690 H -5.486512 -0.700199 -1.660181 H -6.049332 1.686998 -2.050706 C 4.736320 0.707975 -1.490555 H 4.584454 1.193591 -2.463829 C 5.083690 1.803713 -0.473286 H 6.011554 2.314356 -0.754727 H 4.289096 2.554413 -0.409160 H 5.226444 1.379572 0.527625 C 5.897180 -0.284980 -1.642918 H 6.110716 -0.787840 -0.692521 H 5.658517 -1.054962 -2.383500 H 6.810412 0.230423 -1.961161 H -4.113892 -0.944810 0.508952 H -2.925433 1.846698 0.099624 H -5.265633 2.643204 0.144468 H -4.337465 2.107542 -2.086217 H -4.673621 -0.124807 -3.114911 H -3.126499 -1.467180 -1.698177 H -3.566994 -2.407256 2.876719 H -4.588750 -1.593734 4.993919 H -2.562501 -3.004236 5.224473 H -0.313531 -1.983356 5.439091 H -0.011792 -1.122666 3.111394 H -2.056375 0.239483 2.981939 Pd 0.145607 0.613074 0.427164 C 0.067213 -0.686668 -2.761843 C 0.499728 -1.547811 -3.957173 C -0.342915 0.719446 -3.214517 H -0.814103 -1.158597 -2.320146 H 0.770928 -2.556943 -3.633450 H -0.310299 -1.620388 -4.691891 H 1.371976 -1.109827 -4.456810 H -0.623978 1.340909 -2.357081 H 0.471369 1.228824 -3.743323 H -1.195470 0.662778 -3.901289 C 2.144672 -2.247362 1.665784 C 2.588122 -1.420778 2.880637 C 2.997272 -3.517701 1.537132 H 1.111524 -2.560806 1.839051 H 2.063787 -0.459772 2.916485 H 2.379355 -1.964459 3.809036 H 3.664405 -1.214211 2.855668 H 2.659009 -4.135332 0.700931 H 4.049306 -3.263115 1.361285 H 2.941371 -4.111313 2.456906 O 1.598881 -3.790180 -1.539684 C 2.011188 -4.999207 -2.129264 H 1.353737 -5.288457 -2.960054 H 3.015417 -4.816896 -2.512886 H 2.046801 -5.814127 -1.393868 C 1.378837 2.392230 0.618966 C 0.308132 2.459129 1.564404 C -0.776165 3.376786 1.327651 C -0.829056 4.063581 0.136830 C 0.167656 3.935531 -0.845259 C 1.253967 3.126177 -0.592449 H 2.349280 1.988264 0.897204 H 0.461485 2.134221 2.590044 H 2.045234 3.047186 -1.332724 F -1.867264 4.872998 -0.112274 H 0.068101 4.489100 -1.771813 C -1.814984 3.493287 2.298423 N -2.647786 3.527957 3.106689 105 Pd(BrettPhos)(fluorobenzonitrile-m), E(wB97XD/BSII)=-2409.0447576 C 1.050730 -1.404264 -0.497879 C 1.153124 -0.654049 -1.699120 C 2.341444 0.032232 -1.982164 C 3.440761 0.001532 -1.136252 C 3.318751 -0.711730 0.057157 C 2.160991 -1.405519 0.395583 C -0.000045 -2.490693 -0.383474 C 0.368874 -3.725155 -0.965312 C -0.509544 -4.797636 -0.960993 C -1.775428 -4.664123 -0.393930 C -2.154542 -3.457685 0.175380 C -1.269694 -2.359483 0.201813 H 2.414079 0.584318 -2.916732 H 4.162426 -0.745451 0.742729 H -0.236322 -5.747549 -1.405097 H -2.448971 -5.512726 -0.415214 O -3.383463 -3.246276 0.717701 C -4.336557 -4.280267 0.666015 H -5.235727 -3.878939 1.135447 H -4.562480 -4.564675 -0.369848 H -4.003425 -5.166133 1.222071 P -1.727916 -0.700695 0.881980 C -2.124822 -0.851446 2.706072 C -3.491629 -1.383935 3.157080 C -0.992783 -1.584645 3.435087 C -3.641174 -1.253474 4.677964 H -4.303696 -0.838213 2.664006 C -1.145621 -1.486340 4.955234 H -0.992388 -2.642130 3.131476 C -2.516861 -1.985876 5.415309 H -3.624603 -0.189476 4.953427 H -1.023289 -0.436448 5.256904 H -2.625567 -1.858274 6.498661 C -3.366171 -0.267666 0.118013 C -3.714134 1.179178 0.505758 C -3.363258 -0.421840 -1.406788 C -5.054953 1.611523 -0.093775 H -3.737706 1.302840 1.594610 C -4.706097 0.005636 -2.008168 H -2.569064 0.206776 -1.827293 C -5.060641 1.442059 -1.615053 H -5.861654 1.005123 0.342810 H -5.493906 -0.673750 -1.651711 H -6.036856 1.720384 -2.029124 C 4.732532 0.709000 -1.501077 H 4.578616 1.189764 -2.476396 C 5.092452 1.808918 -0.492817 H 6.022328 2.310923 -0.782814 H 4.304062 2.566240 -0.430120 H 5.237845 1.390690 0.510229 C 5.886362 -0.292215 -1.653598 H 6.100872 -0.791289 -0.701390 H 5.638973 -1.064592 -2.388804 H 6.801299 0.215512 -1.979177 H -4.126277 -0.944645 0.522034 H -2.919984 1.842874 0.135804 H -5.259589 2.653521 0.177076 H -4.321301 2.127257 -2.054592 H -4.671409 -0.094843 -3.099694 H -3.139933 -1.458556 -1.685606 H -3.588858 -2.434414 2.866140 H -4.617085 -1.645321 4.988931 H -2.595880 -3.063724 5.211907 H -0.345059 -2.052174 5.447130 H -0.030925 -1.161927 3.133054 H -2.069558 0.205599 3.009582 Pd 0.137334 0.611587 0.459040 C 0.059504 -0.683283 -2.756017 C 0.489727 -1.538332 -3.956447 C -0.355518 0.724084 -3.200463 H -0.819087 -1.159461 -2.313129 H 0.764756 -2.548266 -3.638201 H -0.323015 -1.610118 -4.688217 H 1.358586 -1.096221 -4.458214 H -0.644999 1.336445 -2.339568 H 0.458062 1.244087 -3.719279 H -1.204219 0.668937 -3.892095 C 2.139202 -2.218516 1.679579 C 2.570332 -1.384382 2.893509 C 3.003806 -3.481320 1.556697 H 1.108613 -2.541875 1.849308 H 2.032605 -0.430585 2.927185 H 2.368736 -1.929329 3.822795 H 3.643678 -1.162960 2.868544 H 2.674442 -4.102670 0.719585 H 4.054458 -3.218195 1.385349 H 2.948659 -4.074299 2.476936 O 1.611032 -3.771530 -1.524636 C 2.033344 -4.977284 -2.113742 H 1.383194 -5.268021 -2.949760 H 3.039332 -4.789212 -2.489895 H 2.067894 -5.793553 -1.379772 C 1.399588 2.368520 0.582991 C 0.349188 2.497967 1.544424 C -0.722858 3.410412 1.273571 C -0.807860 4.087355 0.073813 C 0.201158 3.879132 -0.881068 C 1.283373 3.070484 -0.650874 H 2.368940 1.962484 0.862707 H 0.503408 2.191677 2.575258 H -1.629295 4.760186 -0.143597 H 2.051826 2.971351 -1.410314 F 0.089875 4.519723 -2.060937 C -1.749215 3.561003 2.262368 N -2.580757 3.635292 3.068731 105 Pd(BrettPhos)(fluorobenzonitrile-p), E(wB97XD/BSII)=-2409.048226 C 1.058860 -1.427585 -0.501863 C 1.165807 -0.650115 -1.685759 C 2.364065 0.028972 -1.955036 C 3.463005 -0.036209 -1.113458 C 3.332683 -0.772940 0.066088 C 2.169420 -1.460584 0.391297 C -0.003402 -2.502442 -0.398513 C 0.350628 -3.737296 -0.988509 C -0.534217 -4.804342 -0.975335 C -1.791497 -4.665023 -0.390667 C -2.157707 -3.456751 0.183140 C -1.267681 -2.362354 0.195569 H 2.441368 0.605516 -2.873057 H 4.176493 -0.827643 0.750101 H -0.272493 -5.754968 -1.424808 H -2.469187 -5.510485 -0.403002 O -3.377714 -3.240073 0.743018 C -4.337257 -4.268555 0.702319 H -5.228141 -3.862590 1.183356 H -4.577610 -4.550738 -0.330945 H -4.002165 -5.156792 1.253322 P -1.721095 -0.690368 0.842889 C -2.099186 -0.784881 2.672061 C -3.443680 -1.344403 3.155072 C -0.936987 -1.456322 3.412369 C -3.580603 -1.164328 4.672182 H -4.277217 -0.841593 2.652276 C -1.076460 -1.310435 4.929745 H -0.906912 -2.523510 3.146396 C -2.426780 -1.837529 5.420472 H -3.592747 -0.091248 4.909283 H -0.984990 -0.247551 5.194318 H -2.528743 -1.679122 6.500376 C -3.365346 -0.284574 0.077101 C -3.736548 1.160129 0.449194 C -3.362080 -0.457146 -1.446038 C -5.085319 1.561683 -0.154460 H -3.764330 1.294163 1.536294 C -4.713996 -0.062118 -2.049324 H -2.580652 0.181245 -1.876081 C -5.092575 1.372725 -1.673305 H -5.880430 0.947141 0.291868 H -5.488617 -0.750727 -1.681856 H -6.074861 1.628420 -2.087705 C 4.762997 0.663400 -1.463074 H 4.621023 1.147057 -2.438066 C 5.112210 1.762513 -0.450589 H 6.058258 2.247651 -0.716738 H 4.331362 2.527105 -0.427642 H 5.222278 1.348260 0.558952 C 5.913020 -0.343588 -1.603862 H 6.119302 -0.842254 -0.649505 H 5.669774 -1.116420 -2.340254 H 6.832509 0.160492 -1.922314 H -4.114127 -0.968554 0.490367 H -2.953593 1.833721 0.073228 H -5.308029 2.603313 0.103598 H -4.366622 2.064840 -2.124193 H -4.680448 -0.175963 -3.139553 H -3.119832 -1.492697 -1.713225 H -3.510819 -2.407330 2.902045 H -4.540651 -1.574090 5.008590 H -2.473562 -2.923296 5.251589 H -0.253079 -1.834067 5.430778 H 0.007405 -1.015185 3.081255 H -2.076042 0.283739 2.937228 Pd 0.137342 0.621492 0.374154 C 0.081051 -0.661598 -2.753510 C 0.521785 -1.501255 -3.960932 C -0.327466 0.752149 -3.184189 H -0.802131 -1.143235 -2.325770 H 0.796931 -2.514000 -3.652078 H -0.285777 -1.566401 -4.699104 H 1.393036 -1.051230 -4.451328 H -0.635994 1.350997 -2.319435 H 0.496630 1.280188 -3.677082 H -1.162221 0.705885 -3.893444 C 2.134218 -2.288502 1.665774 C 2.600825 -1.482795 2.886138 C 2.960761 -3.574523 1.522907 H 1.095964 -2.582547 1.842504 H 2.104839 -0.507331 2.929684 H 2.376348 -2.026685 3.810734 H 3.682429 -1.306448 2.862670 H 2.604614 -4.180832 0.686014 H 4.015835 -3.338339 1.339990 H 2.900912 -4.172683 2.439547 O 1.585001 -3.789217 -1.563838 C 1.992842 -4.995617 -2.161758 H 1.328865 -5.281533 -2.988480 H 2.993954 -4.811434 -2.552487 H 2.034355 -5.813573 -1.429983 C 1.349428 2.409233 0.561220 C 0.299404 2.436398 1.535667 C -0.798809 3.349956 1.355326 C -0.907690 4.113213 0.212784 C 0.082276 4.035342 -0.789608 C 1.167310 3.220134 -0.587394 H 2.347794 2.044547 0.789738 H 0.493058 2.079529 2.544195 H -1.756773 4.775661 0.081472 H 0.015570 4.626923 -1.695128 F 2.139360 3.201178 -1.515295 C -1.808829 3.390126 2.367625 N -2.623940 3.366835 3.194818 105 Pd(BrettPhos)(fluorobenzonitrile-o)-TS, E(wB97XD/BSII)=-2409.0011876 C 0.792063 -2.548853 -0.589167 C 0.968611 -2.104992 -1.928556 C 2.110063 -1.381763 -2.251723 C 3.105934 -1.090840 -1.316017 C 2.940779 -1.568577 -0.022299 C 1.804121 -2.294438 0.366129 C -0.378582 -3.447336 -0.278488 C -0.175154 -4.823943 -0.511792 C -1.220230 -5.725642 -0.379512 C -2.492911 -5.274539 -0.041063 C -2.711479 -3.925015 0.195746 C -1.649491 -2.996915 0.125315 H 2.229870 -1.009822 -3.265641 H 3.702666 -1.366306 0.722326 H -1.072637 -6.784095 -0.557874 H -3.301329 -5.993130 0.021524 O -3.939086 -3.416698 0.478880 C -5.007505 -4.302588 0.713769 H -5.851501 -3.678180 1.010130 H -5.272669 -4.863498 -0.191399 H -4.774450 -5.005814 1.523727 P -1.876595 -1.212719 0.561740 C -2.411908 -1.081082 2.340600 C -3.797026 -1.590588 2.760394 C -1.343524 -1.622776 3.298210 C -4.113690 -1.141041 4.190934 H -4.573090 -1.246954 2.068868 C -1.651431 -1.226124 4.746037 H -1.297171 -2.718470 3.212849 C -3.057251 -1.656573 5.172119 H -4.147478 -0.042750 4.230498 H -1.565430 -0.133514 4.835739 H -3.270644 -1.302484 6.187318 C -3.310889 -0.559688 -0.420479 C -3.701810 0.827031 0.121169 C -2.911739 -0.490918 -1.901840 C -4.733308 1.528715 -0.766252 H -4.100816 0.744360 1.138021 C -3.965151 0.211667 -2.760131 H -1.964355 0.055910 -1.991889 C -4.261815 1.610159 -2.218296 H -5.687881 0.983616 -0.726216 H -4.892188 -0.380200 -2.771154 H -5.014361 2.111730 -2.837786 C 4.272437 -0.215753 -1.735851 H 4.570323 -0.543390 -2.741794 C 3.806070 1.246852 -1.838999 H 4.620224 1.884472 -2.202833 H 2.953809 1.352230 -2.517435 H 3.487486 1.614628 -0.857906 C 5.497870 -0.328643 -0.827258 H 5.302156 0.105033 0.160560 H 5.808779 -1.370379 -0.690593 H 6.337548 0.223046 -1.262528 H -4.155765 -1.246681 -0.308442 H -2.810708 1.457680 0.183307 H -4.920019 2.531546 -0.364580 H -3.345418 2.214848 -2.269830 H -3.607432 0.267883 -3.794641 H -2.734815 -1.502451 -2.284281 H -3.804984 -2.685063 2.722127 H -5.108570 -1.498479 4.482567 H -3.104640 -2.754732 5.202612 H -0.899265 -1.656627 5.417751 H -0.361751 -1.235050 3.013675 H -2.405905 0.014649 2.458349 Pd 0.151539 -0.210807 0.264136 C -0.035811 -2.432475 -3.023392 C 0.398098 -3.688776 -3.795969 C -0.268610 -1.273196 -4.001778 H -0.990720 -2.659020 -2.541209 H 0.521048 -4.546954 -3.131418 H -0.345220 -3.939360 -4.561343 H 1.357388 -3.513230 -4.297104 H -0.373734 -0.311538 -3.492876 H 0.557939 -1.178746 -4.715538 H -1.177427 -1.460682 -4.585017 C 1.733479 -2.853452 1.780826 C 2.200062 -1.852325 2.846642 C 2.547444 -4.151799 1.890078 H 0.686246 -3.096735 1.985670 H 1.752454 -0.863442 2.699791 H 1.926065 -2.213411 3.844336 H 3.288695 -1.727772 2.833708 H 2.208689 -4.892218 1.162376 H 3.609134 -3.953476 1.700309 H 2.456041 -4.576603 2.896535 O 1.084968 -5.182623 -0.884729 C 1.338750 -6.539647 -1.161601 H 0.725360 -6.900202 -1.998085 H 2.392120 -6.595484 -1.437225 H 1.161335 -7.170639 -0.280681 C -1.489383 3.629833 -0.001034 C -0.560202 2.612612 -0.271902 C -0.090388 1.762904 0.780654 C -0.541492 2.046901 2.103063 C -1.471055 3.038218 2.324678 C -1.961880 3.845163 1.279983 F 1.430203 1.542647 0.702406 H -1.823032 3.205181 3.339889 H -0.153307 1.448080 2.921672 H -2.683191 4.629487 1.479293 H -1.842610 4.236530 -0.830241 C -0.149876 2.345314 -1.609064 N 0.169989 2.100922 -2.701117 105 Pd(BrettPhos)(fluorobenzonitrile-m)-TS, E(wB97XD/BSII)=-2408.9964633 C 0.861713 -2.415851 -0.574600 C 1.074583 -1.834412 -1.845222 C 2.277405 -1.156359 -2.088311 C 3.272960 -1.045030 -1.127832 C 3.050040 -1.640596 0.115520 C 1.873270 -2.317444 0.415492 C -0.321088 -3.319479 -0.337867 C -0.108005 -4.683480 -0.633751 C -1.113217 -5.615747 -0.428511 C -2.353052 -5.210601 0.060335 C -2.585226 -3.871463 0.336799 C -1.575173 -2.905164 0.141508 H 2.436719 -0.700942 -3.062071 H 3.817578 -1.563638 0.880524 H -0.956174 -6.665901 -0.644274 H -3.124388 -5.956636 0.209666 O -3.777174 -3.405213 0.792461 C -4.849499 -4.304725 0.945611 H -5.692508 -3.705050 1.291530 H -5.109671 -4.783512 -0.006897 H -4.624755 -5.076371 1.692845 P -1.894933 -1.098956 0.374466 C -2.351320 -0.737018 2.143087 C -3.779968 -0.979424 2.646738 C -1.328904 -1.367083 3.095578 C -3.936427 -0.393294 4.055316 H -4.516283 -0.522738 1.976175 C -1.491732 -0.825801 4.517902 H -1.456061 -2.459819 3.094066 C -2.923900 -1.003160 5.029263 H -3.787761 0.694924 4.009223 H -1.238927 0.243039 4.515193 H -3.031418 -0.551264 6.022251 C -3.453834 -0.745102 -0.573333 C -3.720638 0.767879 -0.575066 C -3.417438 -1.277406 -2.009958 C -5.026062 1.099435 -1.301786 H -3.744912 1.169361 0.444961 C -4.721660 -0.951411 -2.745401 H -2.579050 -0.813077 -2.543179 C -5.013361 0.551984 -2.731396 H -5.871429 0.661150 -0.751565 H -5.551176 -1.486004 -2.260073 H -5.968311 0.758089 -3.228249 C 4.556142 -0.289680 -1.412721 H 4.464922 0.138780 -2.419248 C 4.752589 0.872285 -0.429128 H 5.635976 1.460046 -0.703748 H 3.879177 1.530648 -0.418918 H 4.904386 0.502168 0.591754 C 5.768110 -1.231360 -1.410738 H 5.905834 -1.690765 -0.424651 H 5.644304 -2.036827 -2.142345 H 6.684522 -0.682267 -1.654395 H -4.270807 -1.252308 -0.049346 H -2.888513 1.271627 -1.081351 H -5.174060 2.184758 -1.306044 H -4.236622 1.074584 -3.307711 H -4.666869 -1.321353 -3.776203 H -3.244619 -2.360197 -2.014584 H -3.986484 -2.054046 2.668100 H -4.958198 -0.559656 4.416687 H -3.136419 -2.076019 5.143868 H -0.780069 -1.320924 5.189487 H -0.317497 -1.159893 2.734792 H -2.177401 0.348926 2.172427 Pd 0.044840 0.007361 -0.131914 C 0.080933 -2.008000 -2.984086 C 0.575818 -3.087171 -3.958155 C -0.209643 -0.696430 -3.723202 H -0.861406 -2.359086 -2.554225 H 0.763978 -4.028796 -3.434628 H -0.166659 -3.263860 -4.744829 H 1.511359 -2.775313 -4.437485 H -0.505954 0.092948 -3.022475 H 0.664022 -0.340002 -4.279966 H -1.019955 -0.842223 -4.446561 C 1.708538 -2.944885 1.790851 C 2.177562 -2.014934 2.919487 C 2.441610 -4.291978 1.875296 H 0.642325 -3.137040 1.943858 H 1.811613 -0.993049 2.775717 H 1.811939 -2.381443 3.885186 H 3.270876 -1.969772 2.979983 H 2.084854 -4.985706 1.110162 H 3.518245 -4.150237 1.723188 H 2.294165 -4.748609 2.860786 O 1.123052 -4.996932 -1.126240 C 1.387730 -6.340336 -1.454419 H 0.701064 -6.708064 -2.228254 H 2.407275 -6.357409 -1.840418 H 1.323935 -6.991118 -0.572036 C -1.881510 3.528890 0.887364 C -1.023705 2.759830 0.105389 C -0.142039 1.856575 0.730898 C -0.015899 1.897262 2.138591 C -0.859167 2.705884 2.889704 C -1.824284 3.510747 2.288973 F 1.296020 1.778422 -0.003104 H -1.080784 2.800128 -0.976372 H -0.762560 2.701127 3.972233 H 0.721530 1.266040 2.624500 H -2.496972 4.124633 2.875892 C -2.885179 4.315048 0.221152 N -3.712892 4.915689 -0.326462 105 Pd(BrettPhos)(fluorobenzonitrile-p)-TS, E(wB97XD/BSII)=-2409.0027085 C 0.854301 -2.425677 -0.612666 C 1.062527 -1.863143 -1.891500 C 2.233917 -1.125060 -2.121852 C 3.199317 -0.943394 -1.141081 C 2.988490 -1.543523 0.102635 C 1.843459 -2.277266 0.391981 C -0.332153 -3.312130 -0.343984 C -0.140051 -4.691974 -0.569509 C -1.149075 -5.599445 -0.285833 C -2.370175 -5.154426 0.216691 C -2.582405 -3.799176 0.420100 C -1.571188 -2.857645 0.134891 H 2.389475 -0.674973 -3.098633 H 3.741894 -1.422733 0.876304 H -1.008364 -6.661597 -0.446925 H -3.141710 -5.883272 0.434074 O -3.752884 -3.290231 0.885888 C -4.818149 -4.171047 1.157773 H -5.639117 -3.544937 1.509666 H -5.132657 -4.709590 0.254839 H -4.552678 -4.892595 1.940391 P -1.889997 -1.041518 0.248395 C -2.360878 -0.573775 1.992091 C -3.841924 -0.545979 2.392940 C -1.533007 -1.381494 2.999158 C -3.988921 0.032149 3.806221 H -4.425257 0.063631 1.694112 C -1.700365 -0.831799 4.417952 H -1.849044 -2.434092 2.966994 C -3.173918 -0.767540 4.825482 H -3.647645 1.076492 3.809187 H -1.271848 0.177977 4.457676 H -3.272190 -0.319910 5.820712 C -3.429971 -0.764261 -0.755162 C -3.622438 0.741958 -0.988848 C -3.442616 -1.509346 -2.095468 C -4.931715 1.016921 -1.732768 H -3.597365 1.292585 -0.041416 C -4.751170 -1.243797 -2.847253 H -2.600783 -1.164656 -2.707908 C -4.983132 0.254655 -3.059778 H -5.777923 0.709441 -1.101552 H -5.588165 -1.663273 -2.270699 H -5.943855 0.422896 -3.559938 C 4.433578 -0.102563 -1.401263 H 4.338734 0.308660 -2.414562 C 4.512664 1.081175 -0.426599 H 5.347394 1.739574 -0.692142 H 3.585193 1.660873 -0.439802 H 4.678256 0.733881 0.600554 C 5.710344 -0.952478 -1.355750 H 5.854637 -1.391503 -0.361333 H 5.667208 -1.771279 -2.081679 H 6.590025 -0.339034 -1.580386 H -4.265647 -1.141868 -0.156473 H -2.775542 1.113997 -1.582436 H -5.042855 2.093246 -1.906956 H -4.203693 0.646257 -3.729012 H -4.737665 -1.766592 -3.810824 H -3.310820 -2.586200 -1.943242 H -4.253935 -1.559771 2.362628 H -5.047759 0.044650 4.090638 H -3.578589 -1.788365 4.891632 H -1.131505 -1.449298 5.123401 H -0.477497 -1.352545 2.713741 H -1.999836 0.462145 2.037716 Pd -0.014021 0.099141 -0.391624 C 0.112593 -2.135420 -3.049077 C 0.694505 -3.228113 -3.958577 C -0.229127 -0.880362 -3.860673 H -0.820536 -2.520707 -2.627252 H 0.922907 -4.130840 -3.385166 H -0.015611 -3.484778 -4.752908 H 1.622128 -2.882550 -4.430222 H -0.597032 -0.075591 -3.213356 H 0.641094 -0.498522 -4.405682 H -1.002546 -1.111653 -4.601950 C 1.699806 -2.925168 1.762224 C 2.103393 -1.994160 2.913432 C 2.511509 -4.228146 1.831125 H 0.645559 -3.182245 1.905550 H 1.620959 -1.015940 2.829700 H 1.810625 -2.437282 3.871643 H 3.186769 -1.833259 2.947116 H 2.209736 -4.922994 1.044025 H 3.580306 -4.019529 1.702352 H 2.374686 -4.714691 2.803664 O 1.075980 -5.045992 -1.071781 C 1.324080 -6.411381 -1.313422 H 0.620561 -6.823330 -2.048780 H 2.336385 -6.464400 -1.714847 H 1.270204 -6.998833 -0.387225 C -1.718505 3.338918 1.613697 C -1.159216 2.721813 0.512394 C -0.104713 1.796482 0.686923 C 0.472167 1.650232 1.972488 C -0.093405 2.282694 3.061348 C -1.217488 3.112457 2.909032 F 1.107506 1.946193 -0.449569 H -2.564896 4.006476 1.480209 H -1.555957 2.899483 -0.480257 H 0.334147 2.136121 4.048985 H 1.350787 1.024964 2.089869 C -1.846198 3.701233 4.047289 N -2.370481 4.161420 4.976728 13 fluoro nitrobenzene-o, E(wB97XD/BSII)=-535.9423508 C 0.046965 -0.616414 -0.005219 C 1.439405 -0.631393 -0.008869 C 2.146909 0.560690 0.005038 C 1.458385 1.772780 0.009393 C 0.069739 1.794504 -0.002261 C -0.638727 0.600274 -0.005419 H 3.231128 0.543923 0.011761 F -1.963402 0.658562 -0.039638 H -0.487667 2.724338 -0.011583 H 2.004747 2.710432 0.017264 H 1.941900 -1.590823 -0.022529 N -0.655224 -1.901119 0.007467 O -1.810204 -1.918457 0.395611 O -0.024186 -2.881668 -0.360001 13 fluoro-nitrobenzene-m, E(wB97XD/BSII)=-535.9515482 C 0.058160 -0.643986 0.000096 C 1.445796 -0.605868 0.000529 C 2.167496 0.579547 -0.000015 C 1.462577 1.778690 -0.001035 C 0.071079 1.783909 -0.001493 C -0.605276 0.571162 -0.000917 H 3.249377 0.550860 0.000364 F -1.942334 0.574367 -0.001354 H -0.494099 2.709234 -0.002280 H 2.002368 2.719522 -0.001479 H -0.479665 -1.583012 0.000536 N 2.176918 -1.882684 0.001612 O 3.396415 -1.834431 0.001941 O 1.519109 -2.910706 0.001951 13 fluoro-nitrobenzene-p, E(wB97XD/BSII)=-535.9533685 C 0.071880 -0.641921 0.000075 C 1.459256 -0.641209 0.000564 C 2.131142 0.575591 0.000018 C 1.459389 1.792463 -0.000996 C 0.072014 1.793326 -0.001481 C -0.596939 0.575739 -0.000940 F -1.931639 0.575812 -0.001412 H -0.493447 2.717890 -0.002263 H 2.023383 2.716715 -0.001385 H 2.023150 -1.565522 0.001351 H -0.493682 -1.566423 0.000462 N 3.596264 0.575509 0.000517 O 4.163838 1.657406 -0.000265 O 4.163716 -0.506452 0.001342 106 Pd(BrettPhos)(fluoro nitrobenzene-o), E(wB97XD/BSII)=-2521.3065826 C 1.048021 -1.431445 -0.508134 C 1.157544 -0.662541 -1.696434 C 2.352812 0.022903 -1.963105 C 3.446013 -0.026772 -1.112207 C 3.313229 -0.755357 0.072058 C 2.151489 -1.447365 0.394651 C -0.013449 -2.507456 -0.409879 C 0.340515 -3.738109 -1.007766 C -0.552068 -4.798768 -1.019223 C -1.819224 -4.653832 -0.458127 C -2.185874 -3.448648 0.122574 C -1.282737 -2.365747 0.173263 H 2.433179 0.587710 -2.889379 H 4.150645 -0.797244 0.764414 H -0.290182 -5.746864 -1.473944 H -2.505853 -5.491259 -0.496312 O -3.418873 -3.221910 0.646419 C -4.368735 -4.259458 0.628985 H -5.261236 -3.852656 1.106147 H -4.611809 -4.563991 -0.397308 H -4.022234 -5.133643 1.195296 P -1.720955 -0.710203 0.873429 C -2.104858 -0.848400 2.693970 C -3.359205 -1.595482 3.164164 C -0.876678 -1.326910 3.475857 C -3.566259 -1.389336 4.669979 H -4.246511 -1.254140 2.620321 C -1.074208 -1.145141 4.983284 H -0.695852 -2.389672 3.255637 C -2.343748 -1.848726 5.469301 H -3.749671 -0.323837 4.866757 H -1.147306 -0.070885 5.201615 H -2.496502 -1.665229 6.539207 C -3.360895 -0.254502 0.122141 C -3.710502 1.186563 0.527003 C -3.353772 -0.387239 -1.405173 C -5.044468 1.635756 -0.073976 H -3.744046 1.292784 1.617129 C -4.691320 0.055120 -2.007484 H -2.554154 0.243967 -1.812564 C -5.041308 1.487695 -1.597037 H -5.858288 1.029597 0.349519 H -5.483835 -0.625619 -1.664316 H -6.013461 1.776758 -2.013208 C 4.741350 0.685778 -1.452773 H 4.598489 1.179867 -2.423145 C 5.086075 1.771321 -0.423643 H 6.015309 2.283859 -0.696899 H 4.292066 2.522202 -0.354491 H 5.225099 1.337760 0.573665 C 5.898955 -0.311018 -1.604473 H 6.102723 -0.822188 -0.656366 H 5.662712 -1.074025 -2.352970 H 6.816862 0.202932 -1.911383 H -4.123183 -0.934480 0.516036 H -2.917018 1.854704 0.166365 H -5.235836 2.675639 0.211696 H -4.296416 2.176377 -2.021294 H -4.650728 -0.031807 -3.100079 H -3.134073 -1.420678 -1.698619 H -3.248476 -2.664775 2.953965 H -4.461067 -1.931418 4.999308 H -2.222263 -2.934944 5.346608 H -0.196457 -1.522630 5.521819 H 0.005818 -0.771742 3.144966 H -2.234358 0.216617 2.939309 Pd 0.143480 0.596665 0.420374 C 0.072894 -0.679893 -2.763807 C 0.507530 -1.536455 -3.961636 C -0.327092 0.730645 -3.211716 H -0.813977 -1.148870 -2.329783 H 0.771878 -2.548799 -3.642661 H -0.299073 -1.600337 -4.700837 H 1.384482 -1.099923 -4.454295 H -0.609374 1.349830 -2.353218 H 0.492649 1.238233 -3.733879 H -1.176527 0.681718 -3.902820 C 2.106585 -2.264253 1.675482 C 2.607934 -1.468475 2.887899 C 2.892504 -3.575570 1.532585 H 1.060903 -2.522863 1.861954 H 2.147480 -0.476012 2.928472 H 2.366075 -1.999024 3.815629 H 3.695512 -1.333370 2.861034 H 2.510131 -4.178208 0.704982 H 3.951970 -3.370882 1.337087 H 2.824940 -4.163894 2.454940 O 1.583104 -3.792470 -1.566040 C 1.994193 -4.997796 -2.163966 H 1.344100 -5.274322 -3.004862 H 3.003608 -4.817718 -2.534796 H 2.016909 -5.820505 -1.436799 C 1.349533 2.391575 0.631061 C 0.233012 2.454953 1.522697 C -0.849887 3.346389 1.219786 C -0.871672 4.023643 0.014994 C 0.180258 3.883782 -0.907874 C 1.267801 3.097040 -0.596535 H 2.310559 2.007206 0.963975 H 0.336279 2.165354 2.562538 N -1.929119 3.419428 2.172047 O -2.876926 4.160498 1.948537 O -1.848247 2.701885 3.170199 H 2.088713 3.017215 -1.303651 F -1.880832 4.810267 -0.348978 H 0.107670 4.414666 -1.850036 106 Pd(BrettPhos)(fluoro nitrobenzene-m), E(wB97XD/BSII)=-2521.3139951 C 1.043031 -1.423683 -0.501555 C 1.154465 -0.657580 -1.692130 C 2.349886 0.025124 -1.960738 C 3.443912 -0.024040 -1.110141 C 3.310188 -0.748508 0.076220 C 2.146890 -1.437863 0.401267 C -0.014728 -2.504659 -0.405997 C 0.343752 -3.732312 -1.007459 C -0.544708 -4.796638 -1.021042 C -1.812463 -4.658782 -0.459183 C -2.183736 -3.456480 0.124357 C -1.284973 -2.370421 0.176930 H 2.429953 0.589059 -2.887606 H 4.148203 -0.790968 0.767895 H -0.278942 -5.742442 -1.478294 H -2.495516 -5.499079 -0.499220 O -3.417591 -3.234468 0.649000 C -4.366267 -4.272903 0.622190 H -5.261046 -3.869847 1.098313 H -4.605047 -4.571808 -0.406768 H -4.021092 -5.150029 1.184764 P -1.730086 -0.717598 0.876154 C -2.115768 -0.857043 2.697431 C -3.368946 -1.605581 3.168627 C -0.886977 -1.334594 3.479218 C -3.575378 -1.401557 4.674839 H -4.257326 -1.265063 2.626104 C -1.083508 -1.154743 4.986981 H -0.705691 -2.396971 3.257889 C -2.351965 -1.860051 5.473246 H -3.760344 -0.336512 4.873220 H -1.157285 -0.080780 5.207216 H -2.504377 -1.677600 6.543377 C -3.371158 -0.264153 0.126359 C -3.703301 1.186580 0.512313 C -3.375339 -0.418585 -1.398959 C -5.036737 1.640762 -0.086279 H -3.727738 1.308825 1.601300 C -4.712817 0.027863 -1.998255 H -2.573060 0.198885 -1.821259 C -5.045332 1.469970 -1.607069 H -5.853981 1.049644 0.351487 H -5.509740 -0.639379 -1.639158 H -6.017077 1.763258 -2.021236 C 4.741289 0.682390 -1.456051 H 4.597447 1.175006 -2.426957 C 5.095388 1.768731 -0.431037 H 6.027269 2.274271 -0.708143 H 4.306918 2.525562 -0.362933 H 5.234024 1.337357 0.567335 C 5.893336 -0.320619 -1.609723 H 6.098045 -0.830641 -0.661166 H 5.650187 -1.084112 -2.355505 H 6.812619 0.187905 -1.921494 H -4.137443 -0.931463 0.534185 H -2.903660 1.839465 0.136391 H -5.217255 2.686623 0.185211 H -4.295692 2.143586 -2.047074 H -4.681331 -0.075371 -3.089636 H -3.166926 -1.457888 -1.678945 H -3.256932 -2.674367 2.956901 H -4.469350 -1.945058 5.004024 H -2.229255 -2.945962 5.349613 H -0.204938 -1.531889 5.524338 H -0.004871 -0.778934 3.148132 H -2.247078 0.207914 2.943453 Pd 0.139699 0.590056 0.436782 C 0.066561 -0.668918 -2.755999 C 0.502365 -1.504894 -3.967646 C -0.345262 0.745781 -3.179741 H -0.815093 -1.151266 -2.325605 H 0.776613 -2.519446 -3.664027 H -0.307581 -1.565664 -4.703428 H 1.372742 -1.054746 -4.459579 H -0.646106 1.341512 -2.311002 H 0.473440 1.276445 -3.679282 H -1.186022 0.702145 -3.881726 C 2.103359 -2.255981 1.681506 C 2.602363 -1.460547 2.895017 C 2.892141 -3.565443 1.537206 H 1.058257 -2.517413 1.867270 H 2.137411 -0.470220 2.937930 H 2.363973 -1.993938 3.822066 H 3.689246 -1.320293 2.867204 H 2.511557 -4.167336 0.708186 H 3.951340 -3.358422 1.342831 H 2.824996 -4.155629 2.458432 O 1.585948 -3.780271 -1.566678 C 2.001719 -4.982520 -2.167511 H 1.352565 -5.259709 -3.008894 H 3.010326 -4.797564 -2.538108 H 2.027889 -5.806836 -1.442232 C 1.369228 2.371953 0.617305 C 0.269909 2.459524 1.532263 C -0.791497 3.349329 1.199708 C -0.848437 4.045286 0.016319 C 0.207491 3.872380 -0.888855 C 1.295045 3.080719 -0.612286 H 2.332497 1.983378 0.939061 H 0.377146 2.164751 2.570016 H -1.687404 4.688109 -0.216835 N -1.900868 3.468515 2.129116 O -2.831913 4.208534 1.836515 O -1.858809 2.796460 3.155739 H 2.099154 3.004488 -1.336729 F 0.140066 4.517731 -2.069016 106 Pd(BrettPhos)(fluoro nitrobenzene-p), E(wB97XD/BSII)=-2521.3186281 C 1.050833 -1.437893 -0.497459 C 1.165288 -0.653642 -1.675937 C 2.368083 0.022497 -1.935239 C 3.460841 -0.049910 -1.086832 C 3.320914 -0.790491 0.089692 C 2.154395 -1.476341 0.404316 C -0.014478 -2.510066 -0.410965 C 0.335845 -3.737857 -1.017123 C -0.557232 -4.798055 -1.028311 C -1.820744 -4.655931 -0.458029 C -2.184468 -3.453076 0.129005 C -1.281740 -2.369530 0.175631 H 2.452389 0.604426 -2.849284 H 4.159314 -0.848809 0.779733 H -0.298284 -5.744137 -1.488886 H -2.506958 -5.493757 -0.494592 O -3.413818 -3.229466 0.663242 C -4.363905 -4.266801 0.645711 H -5.253559 -3.862608 1.130385 H -4.613084 -4.565615 -0.380810 H -4.014206 -5.144167 1.205041 P -1.720312 -0.710079 0.862114 C -2.092903 -0.828830 2.685720 C -3.335690 -1.586413 3.169496 C -0.854705 -1.284174 3.465655 C -3.536529 -1.370435 4.674692 H -4.229875 -1.259914 2.627773 C -1.046364 -1.091726 4.972393 H -0.661968 -2.346443 3.254253 C -2.303881 -1.808246 5.470657 H -3.731429 -0.305592 4.864023 H -1.132804 -0.016762 5.182326 H -2.453270 -1.619019 6.540031 C -3.365922 -0.270314 0.114473 C -3.721530 1.172434 0.507022 C -3.365562 -0.418879 -1.411649 C -5.061122 1.607362 -0.092205 H -3.752967 1.287865 1.596232 C -4.709220 0.008875 -2.010927 H -2.571862 0.212323 -1.830511 C -5.065331 1.443633 -1.613659 H -5.869100 1.000551 0.341326 H -5.495774 -0.672556 -1.655659 H -6.041284 1.722840 -2.027736 C 4.766264 0.645194 -1.424467 H 4.626550 1.151376 -2.388188 C 5.131101 1.717188 -0.388790 H 6.077158 2.203382 -0.652802 H 4.355078 2.485315 -0.339022 H 5.249376 1.278778 0.609408 C 5.904467 -0.371579 -1.590155 H 6.107027 -0.891760 -0.646514 H 5.650284 -1.126297 -2.341424 H 6.828801 0.128531 -1.900734 H -4.122398 -0.950516 0.518907 H -2.932367 1.841337 0.137916 H -5.258848 2.648635 0.184732 H -4.326065 2.131192 -2.049753 H -4.674765 -0.089353 -3.102690 H -3.141170 -1.453894 -1.695398 H -3.213991 -2.656022 2.966657 H -4.422791 -1.920470 5.013747 H -2.169014 -2.893634 5.355061 H -0.160719 -1.452916 5.509128 H 0.019150 -0.721615 3.124228 H -2.234150 0.237030 2.920338 Pd 0.131332 0.614425 0.378537 C 0.085089 -0.655544 -2.749023 C 0.528740 -1.489394 -3.959400 C -0.317416 0.761479 -3.174172 H -0.802195 -1.136119 -2.328208 H 0.799900 -2.504685 -3.655796 H -0.276006 -1.547752 -4.701122 H 1.403136 -1.038736 -4.443611 H -0.630666 1.356138 -2.308500 H 0.510748 1.290574 -3.659262 H -1.148022 0.720780 -3.888496 C 2.103797 -2.306285 1.676607 C 2.608582 -1.524614 2.897052 C 2.884571 -3.619543 1.523069 H 1.057080 -2.562953 1.860285 H 2.158097 -0.528003 2.944220 H 2.359128 -2.059880 3.820118 H 3.697354 -1.399349 2.873944 H 2.499508 -4.214863 0.691561 H 3.944420 -3.416969 1.327774 H 2.816111 -4.214821 2.440947 O 1.574873 -3.789653 -1.582441 C 1.981776 -4.991273 -2.190569 H 1.325605 -5.262820 -3.028343 H 2.988456 -4.808780 -2.567528 H 2.009736 -5.818322 -1.468468 C 1.315960 2.421025 0.565947 C 0.210330 2.454301 1.481784 C -0.866633 3.351946 1.192092 C -0.928172 4.090869 0.036046 C 0.117400 4.001284 -0.900521 C 1.196938 3.199405 -0.610259 H 2.302907 2.073295 0.860580 H 0.343853 2.149862 2.514387 H -1.785267 4.727563 -0.145444 H 0.098087 4.566652 -1.824527 N -1.960391 3.426091 2.132484 O -2.912075 4.155532 1.875118 O -1.893481 2.728859 3.143564 F 2.219489 3.169343 -1.478234 106 Pd(BrettPhos)(fluoro nitrobenzene-o)-TS, E(wB97XD/BSII)=-2521.2762944 C 0.779025 -2.522576 -0.594968 C 0.974945 -2.125991 -1.949916 C 2.130048 -1.435034 -2.287014 C 3.111203 -1.109317 -1.347469 C 2.928870 -1.536072 -0.039083 C 1.788270 -2.248003 0.361200 C -0.377881 -3.436202 -0.278331 C -0.159759 -4.811293 -0.505380 C -1.198195 -5.721015 -0.372936 C -2.476517 -5.280466 -0.039931 C -2.707760 -3.932614 0.193991 C -1.651534 -2.999056 0.123672 H 2.264713 -1.100261 -3.311920 H 3.678522 -1.301476 0.707900 H -1.041229 -6.778696 -0.547909 H -3.278992 -6.005785 0.021328 O -3.938396 -3.429942 0.472010 C -5.004145 -4.321714 0.699896 H -5.853348 -3.701856 0.990617 H -5.259685 -4.883413 -0.207403 H -4.772347 -5.023630 1.511216 P -1.882507 -1.220251 0.560389 C -2.424205 -1.081572 2.333004 C -3.815439 -1.583424 2.742468 C -1.364792 -1.626110 3.297745 C -4.138233 -1.125968 4.169200 H -4.584599 -1.236891 2.044748 C -1.679827 -1.221595 4.741733 H -1.325450 -2.722381 3.216873 C -3.090951 -1.642934 5.159464 H -4.166421 -0.027428 4.203586 H -1.588701 -0.129154 4.827838 H -3.309483 -1.283158 6.171479 C -3.306068 -0.558129 -0.431000 C -3.701073 0.833669 0.098422 C -2.904604 -0.513037 -1.913101 C -4.724318 1.527095 -0.804977 H -4.107832 0.755944 1.112666 C -3.940504 0.201244 -2.783370 H -1.943836 0.007141 -2.007783 C -4.230269 1.604484 -2.249630 H -5.676995 0.977895 -0.775361 H -4.873360 -0.381144 -2.804642 H -4.971922 2.107994 -2.880359 C 4.270670 -0.229763 -1.772382 H 4.566442 -0.552392 -2.780541 C 3.783473 1.227311 -1.865972 H 4.592215 1.880492 -2.214000 H 2.937045 1.321219 -2.552812 H 3.441952 1.577306 -0.886187 C 5.500150 -0.332725 -0.867949 H 5.306968 0.106516 0.117681 H 5.815501 -1.372550 -0.726531 H 6.335775 0.219670 -1.310072 H -4.151810 -1.243272 -0.311368 H -2.812900 1.468796 0.163120 H -4.920362 2.530486 -0.409899 H -3.311085 2.205645 -2.291489 H -3.569081 0.250383 -3.813364 H -2.749446 -1.533520 -2.281966 H -3.829695 -2.677836 2.708117 H -5.136863 -1.476857 4.455601 H -3.144440 -2.740659 5.194532 H -0.934486 -1.653349 5.420033 H -0.379374 -1.246922 3.015659 H -2.417083 0.013735 2.447970 Pd 0.128085 -0.235510 0.178813 C -0.031789 -2.463598 -3.039297 C 0.398860 -3.723591 -3.806836 C -0.266960 -1.305440 -4.019578 H -0.985283 -2.686508 -2.552626 H 0.517645 -4.580295 -3.139476 H -0.344921 -3.973897 -4.571745 H 1.359022 -3.553579 -4.308040 H -0.358051 -0.346041 -3.504354 H 0.553937 -1.219966 -4.741183 H -1.182741 -1.487737 -4.593360 C 1.715348 -2.781790 1.784745 C 2.170482 -1.757182 2.832677 C 2.538686 -4.072178 1.915817 H 0.669940 -3.031755 1.989050 H 1.722011 -0.773049 2.660949 H 1.892500 -2.099769 3.835866 H 3.258657 -1.628925 2.823956 H 2.207637 -4.826281 1.198473 H 3.599551 -3.869424 1.726779 H 2.446358 -4.481982 2.928312 O 1.104828 -5.158257 -0.871317 C 1.375874 -6.515012 -1.134452 H 0.772879 -6.889608 -1.972251 H 2.431769 -6.561259 -1.401775 H 1.198743 -7.139631 -0.249063 C -1.402330 3.705074 0.170533 C -0.637830 2.574783 -0.178222 C -0.189176 1.630639 0.795326 C -0.588589 1.894313 2.147438 C -1.358847 2.982382 2.460158 C -1.776298 3.911588 1.473961 F 1.445223 1.463741 0.760480 H -1.651440 3.137175 3.496012 H -0.256734 1.206806 2.919985 H -2.372522 4.774401 1.748961 H -1.698859 4.380460 -0.623656 N -0.376008 2.325267 -1.543352 O 0.256731 1.290778 -1.844055 O -0.781449 3.107789 -2.402463 106 Pd(BrettPhos)(fluoro nitrobenzene-m)-TS, E(wB97XD/BSII)=-2521.2638504 C 0.860287 -2.416122 -0.574867 C 1.074863 -1.834520 -1.845290 C 2.278754 -1.157345 -2.087023 C 3.273360 -1.046949 -1.125660 C 3.048850 -1.642832 0.117489 C 1.871491 -2.319005 0.416209 C -0.322809 -3.319713 -0.338857 C -0.110386 -4.683518 -0.635787 C -1.115685 -5.615579 -0.429833 C -2.354721 -5.210458 0.061084 C -2.586218 -3.871429 0.338764 C -1.576168 -2.905440 0.142373 H 2.439085 -0.701656 -3.060455 H 3.815810 -1.566644 0.883150 H -0.959212 -6.665642 -0.646457 H -3.126027 -5.956403 0.211026 O -3.777124 -3.404942 0.796659 C -4.849740 -4.304016 0.950819 H -5.691832 -3.704119 1.298543 H -5.111690 -4.781879 -0.001651 H -4.624174 -5.076324 1.697107 P -1.895153 -1.099101 0.373444 C -2.350255 -0.732012 2.141073 C -3.778027 -0.975879 2.646546 C -1.325726 -1.357297 3.094524 C -3.934744 -0.386383 4.053661 H -4.515904 -0.523193 1.974994 C -1.489059 -0.813342 4.515782 H -1.450447 -2.450315 3.095446 C -2.920596 -0.992353 5.028342 H -3.788078 0.701979 4.005020 H -1.238508 0.255974 4.510720 H -3.028299 -0.538450 6.020364 C -3.452573 -0.745556 -0.576918 C -3.723634 0.766656 -0.579658 C -3.411074 -1.278326 -2.013355 C -5.027362 1.094725 -1.310762 H -3.754530 1.165070 0.441846 C -4.713964 -0.955909 -2.752493 H -2.572730 -0.811658 -2.544416 C -5.008198 0.546823 -2.739952 H -5.875289 0.657712 -0.763363 H -5.543656 -1.492204 -2.269269 H -5.961723 0.751110 -3.240386 C 4.556757 -0.291282 -1.408558 H 4.467614 0.135774 -2.415843 C 4.749507 0.872258 -0.426039 H 5.633183 1.460349 -0.698972 H 3.875589 1.530046 -0.419433 H 4.898712 0.503682 0.595805 C 5.769561 -1.231811 -1.402343 H 5.905602 -1.689734 -0.415334 H 5.648221 -2.038369 -2.133145 H 6.685972 -0.682157 -1.644676 H -4.269309 -1.255165 -0.054739 H -2.895403 1.278100 -1.083041 H -5.171989 2.180141 -1.320342 H -4.230111 1.071575 -3.312073 H -4.655152 -1.326346 -3.782909 H -3.235447 -2.360697 -2.017125 H -3.981830 -2.050950 2.671043 H -4.955997 -0.553659 4.415998 H -3.131122 -2.065342 5.145400 H -0.776001 -1.305604 5.187999 H -0.314997 -1.148586 2.732524 H -2.178340 0.354457 2.166665 Pd 0.047325 0.000535 -0.138410 C 0.082806 -2.007350 -2.985691 C 0.579160 -3.085804 -3.959808 C -0.206593 -0.695212 -3.724366 H -0.859996 -2.358867 -2.557244 H 0.766796 -4.027799 -3.436778 H -0.162390 -3.261936 -4.747456 H 1.515165 -2.773418 -4.437885 H -0.503565 0.094389 -3.024186 H 0.667794 -0.338886 -4.280049 H -1.016108 -0.840407 -4.448691 C 1.705187 -2.947302 1.791019 C 2.176903 -2.020108 2.920770 C 2.434704 -4.296438 1.874140 H 0.638479 -3.136664 1.943987 H 1.814346 -0.996908 2.778027 H 1.809589 -2.386367 3.885898 H 3.270333 -1.978713 2.981851 H 2.076083 -4.988728 1.108601 H 3.511655 -4.157278 1.721914 H 2.286293 -4.753406 2.859317 O 1.120150 -4.996981 -1.129492 C 1.384117 -6.340228 -1.459048 H 0.696506 -6.707108 -2.232429 H 2.403229 -6.357258 -1.846173 H 1.321107 -6.991686 -0.577111 C -1.874966 3.489588 0.918372 C -1.040890 2.737498 0.112461 C -0.138937 1.846014 0.726309 C 0.008243 1.893010 2.132732 C -0.825207 2.702053 2.894898 C -1.804956 3.501476 2.310139 F 1.286842 1.784511 -0.026469 H -1.132040 2.783133 -0.964498 H -0.710972 2.702570 3.975517 H 0.756175 1.267168 2.609241 H -2.474515 4.120174 2.891237 N -2.916994 4.288632 0.260481 O -3.582079 5.043278 0.953464 O -3.077316 4.145392 -0.945328 106 Pd(BrettPhos)(fluoro nitrobenzene-p)-TS, E(wB97XD/BSII)=-2521.2728904 C 0.846883 -2.428752 -0.617250 C 1.056126 -1.871051 -1.898426 C 2.218431 -1.116155 -2.123307 C 3.173116 -0.915114 -1.135709 C 2.963212 -1.515166 0.108320 C 1.827197 -2.264269 0.393605 C -0.338866 -3.314229 -0.345038 C -0.150542 -4.695423 -0.562895 C -1.160647 -5.598757 -0.269466 C -2.378680 -5.148019 0.235087 C -2.587699 -3.790986 0.430513 C -1.575165 -2.854006 0.135316 H 2.374112 -0.666790 -3.100317 H 3.709616 -1.379805 0.886291 H -1.022935 -6.662193 -0.424442 H -3.150921 -5.873748 0.460158 O -3.755474 -3.276333 0.895592 C -4.820632 -4.153218 1.181627 H -5.638262 -3.522627 1.533163 H -5.141418 -4.698834 0.285215 H -4.551171 -4.868236 1.968753 P -1.894032 -1.037844 0.231795 C -2.368885 -0.542262 1.966501 C -3.852301 -0.517150 2.360186 C -1.539007 -1.317960 2.996728 C -4.010487 0.098836 3.755902 H -4.439005 0.066463 1.642537 C -1.719123 -0.735961 4.402243 H -1.846165 -2.373826 2.988210 C -3.195201 -0.667926 4.799939 H -3.681848 1.147040 3.729632 H -1.296157 0.276000 4.431814 H -3.298007 -0.193501 5.781982 C -3.428983 -0.768867 -0.780866 C -3.629598 0.735811 -1.019322 C -3.428865 -1.517954 -2.118920 C -4.935559 1.000436 -1.772898 H -3.616418 1.287907 -0.072522 C -4.733529 -1.261645 -2.880660 H -2.584517 -1.170525 -2.726249 C -4.972756 0.234846 -3.098379 H -5.784026 0.689132 -1.146661 H -5.572207 -1.684841 -2.309349 H -5.930960 0.396242 -3.605461 C 4.392823 -0.051056 -1.387492 H 4.300021 0.353228 -2.403728 C 4.435743 1.139192 -0.418357 H 5.258774 1.814008 -0.678901 H 3.495869 1.698034 -0.445536 H 4.598706 0.800867 0.612342 C 5.686322 -0.874022 -1.324403 H 5.829934 -1.304932 -0.326348 H 5.668162 -1.697116 -2.046544 H 6.554883 -0.242984 -1.543251 H -4.265224 -1.149981 -0.185307 H -2.781342 1.113117 -1.607913 H -5.052062 2.075620 -1.950044 H -4.191077 0.629694 -3.763046 H -4.709709 -1.786580 -3.842837 H -3.292700 -2.593714 -1.962533 H -4.253957 -1.535411 2.357745 H -5.071024 0.109898 4.034047 H -3.597351 -1.687817 4.891857 H -1.154205 -1.337166 5.124552 H -0.482240 -1.286685 2.715637 H -2.020010 0.497729 1.989365 Pd -0.035463 0.107808 -0.457695 C 0.121068 -2.166943 -3.062870 C 0.722165 -3.267420 -3.950451 C -0.220624 -0.926985 -3.897651 H -0.813744 -2.554019 -2.646008 H 0.950825 -4.160356 -3.362223 H 0.023407 -3.540138 -4.749504 H 1.652307 -2.920282 -4.415959 H -0.593792 -0.110299 -3.268314 H 0.651080 -0.552767 -4.445516 H -0.989848 -1.173753 -4.638139 C 1.683983 -2.912285 1.764377 C 2.097354 -1.988710 2.917947 C 2.489105 -4.219918 1.828130 H 0.628574 -3.163146 1.910929 H 1.617282 -1.008652 2.845417 H 1.809269 -2.437409 3.874834 H 3.181533 -1.832010 2.946547 H 2.183289 -4.912064 1.040361 H 3.558545 -4.015536 1.697829 H 2.351974 -4.707534 2.800033 O 1.062869 -5.054874 -1.067176 C 1.307361 -6.422379 -1.301776 H 0.600148 -6.836933 -2.032069 H 2.317978 -6.479764 -1.706759 H 1.255839 -7.003990 -0.371858 C -1.672247 3.236893 1.750105 C -1.176319 2.676188 0.590689 C -0.105224 1.754671 0.662457 C 0.572510 1.580317 1.896630 C 0.073880 2.152202 3.045621 C -1.076318 2.946292 2.982706 F 1.063943 1.959297 -0.562789 H -2.539856 3.886153 1.724536 H -1.642310 2.881856 -0.365460 H 0.551617 1.983255 4.003446 H 1.467973 0.968705 1.925216 N -1.671842 3.430247 4.198303 O -1.136224 3.135089 5.264716 O -2.700560 4.097768 4.117027 78 Pd(Me-BrettPhos)(pentafluorobenzene), E(wB97XD/BSII)=-2323.042893 C 1.124179 -1.488144 -0.624565 C 1.269560 -0.782079 -1.844343 C 2.480024 -0.135593 -2.117250 C 3.549603 -0.157175 -1.229622 C 3.367305 -0.797369 -0.004098 C 2.181939 -1.454740 0.321845 C 0.039504 -2.528872 -0.491638 C 0.332414 -3.788246 -1.058127 C -0.599683 -4.813578 -0.997403 C -1.831400 -4.612112 -0.374378 C -2.129960 -3.381098 0.192173 C -1.193995 -2.327340 0.136710 H 2.591876 0.392255 -3.061406 H 4.180144 -0.808066 0.718049 H -0.391400 -5.784268 -1.431986 H -2.539414 -5.431853 -0.345097 O -3.308009 -3.111289 0.820872 C -4.279562 -4.128965 0.889370 H -5.129387 -3.697015 1.419020 H -4.600882 -4.445987 -0.111119 H -3.910979 -5.000576 1.445321 P -1.491793 -0.665888 0.864116 C 4.878352 0.479512 -1.590685 H 4.729818 1.036208 -2.524188 C 5.367000 1.475098 -0.531355 H 6.303752 1.943690 -0.853032 H 4.628131 2.263872 -0.370880 H 5.558465 0.979383 0.427456 C 5.935828 -0.603867 -1.849939 H 6.131406 -1.179915 -0.937475 H 5.601655 -1.303653 -2.622976 H 6.881308 -0.154692 -2.174767 Pd 0.352825 0.627852 0.344755 C 0.171533 -0.795460 -2.898169 C 0.637190 -1.527908 -4.163558 C -0.337892 0.616041 -3.212726 H -0.675872 -1.356753 -2.490937 H 0.991411 -2.534324 -3.918698 H -0.184437 -1.610948 -4.883849 H 1.458259 -0.991656 -4.653373 H -0.761580 1.077834 -2.313587 H 0.461671 1.270750 -3.576577 H -1.117505 0.578221 -3.982194 C 2.073569 -2.195895 1.645460 C 2.335586 -1.271739 2.840599 C 2.997109 -3.421368 1.657426 H 1.046022 -2.561453 1.741434 H 1.649410 -0.416813 2.823112 H 2.193186 -1.814390 3.782286 H 3.359516 -0.880752 2.834466 H 2.779819 -4.076764 0.807985 H 4.049284 -3.120917 1.589168 H 2.868017 -3.992703 2.583569 O 1.554804 -3.905484 -1.646288 C 1.895083 -5.138420 -2.233955 H 1.200499 -5.405656 -3.041342 H 2.894393 -5.005210 -2.649264 H 1.915403 -5.946287 -1.490571 C 0.471747 3.651212 -1.667969 C 1.530710 3.065532 -1.042085 C 1.430398 2.512508 0.266942 C 0.167504 2.620958 0.943471 C -0.913834 3.293830 0.280330 C -0.775203 3.748717 -0.994990 F 0.560230 4.105813 -2.924019 F 2.714832 3.024363 -1.670351 F 0.149459 2.716609 2.306746 F -2.089754 3.383334 0.914080 H 2.344063 2.396230 0.843019 F -1.816189 4.258834 -1.657806 C -1.911962 -1.005571 2.621966 H -2.125547 -0.049205 3.109099 H -2.767409 -1.677478 2.720874 H -1.038519 -1.445902 3.112291 C -3.087276 -0.105245 0.142961 H -2.962503 -0.002975 -0.939399 H -3.908951 -0.791570 0.356809 H -3.304631 0.887062 0.549676 78 Pd(Me-BrettPhos)(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2323.0059006 C 0.920245 -2.504531 -0.615760 C 1.116299 -1.862819 -1.859238 C 2.321112 -1.181912 -2.082267 C 3.325599 -1.119179 -1.121465 C 3.109268 -1.764362 0.097939 C 1.929420 -2.450810 0.373112 C -0.290617 -3.366225 -0.386908 C -0.144674 -4.740292 -0.665416 C -1.204157 -5.611000 -0.456094 C -2.422077 -5.134706 0.028196 C -2.583048 -3.783631 0.301053 C -1.514810 -2.884588 0.096096 H 2.475130 -0.682286 -3.034971 H 3.877286 -1.717338 0.865635 H -1.105928 -6.670585 -0.660776 H -3.230107 -5.839875 0.182569 O -3.741995 -3.246618 0.771216 C -4.837731 -4.103466 0.999862 H -5.641422 -3.467274 1.371931 H -5.163607 -4.594427 0.074200 H -4.600295 -4.865418 1.752843 P -1.679269 -1.082179 0.410621 C 4.602477 -0.342863 -1.377096 H 4.519870 0.099617 -2.378227 C 4.761096 0.806668 -0.371693 H 5.641142 1.411677 -0.617596 H 3.879557 1.454686 -0.371238 H 4.894032 0.422989 0.646620 C 5.830451 -1.262931 -1.369744 H 5.966625 -1.729232 -0.386826 H 5.729447 -2.063072 -2.110540 H 6.739186 -0.694923 -1.598001 Pd 0.258439 -0.041139 -0.080902 C 0.091778 -1.973869 -2.979253 C 0.559565 -3.017108 -4.004438 C -0.216748 -0.628727 -3.646337 H -0.842383 -2.340883 -2.541559 H 0.754505 -3.978435 -3.518665 H -0.199622 -3.163072 -4.781289 H 1.486020 -2.690767 -4.491580 H -0.525478 0.119879 -2.908328 H 0.651339 -0.230785 -4.183505 H -1.024193 -0.749584 -4.377368 C 1.747706 -3.108557 1.731313 C 1.834776 -2.080265 2.866555 C 2.749729 -4.254311 1.923853 H 0.744405 -3.544477 1.766691 H 1.123339 -1.262183 2.712140 H 1.618903 -2.556897 3.829643 H 2.833927 -1.635019 2.932463 H 2.656604 -4.988024 1.116776 H 3.780857 -3.882086 1.925762 H 2.575311 -4.760860 2.879814 O 1.075888 -5.122057 -1.132049 C 1.283963 -6.487926 -1.405958 H 0.602901 -6.850231 -2.187163 H 2.312035 -6.569051 -1.759818 H 1.161423 -7.100909 -0.503372 C -2.150571 3.227046 0.534621 C -1.144777 2.572412 -0.145922 C -0.110305 1.898714 0.545110 C -0.074917 2.098997 1.945805 C -1.085645 2.772743 2.599969 C -2.143956 3.365291 1.918767 F 1.252100 1.977594 -0.114066 H -2.915184 3.917583 2.437921 F -1.242121 2.402916 -1.483172 F -3.167919 3.739637 -0.174871 F -1.037210 2.850068 3.938194 F 0.885681 1.473129 2.659793 C -2.274591 -0.898371 2.133401 H -1.512406 -1.275605 2.820743 H -2.398433 0.173595 2.319695 H -3.219224 -1.420333 2.298167 C -3.113683 -0.548447 -0.601834 H -2.881196 -0.708588 -1.658368 H -4.024975 -1.087606 -0.334636 H -3.254770 0.525718 -0.446886 78 Pd(Me-BrettPhos)(C6F4H)(F), E(wB97XD/BSII)=-2323.0769441 C 1.333059 -1.652438 -0.756005 C 1.617163 -1.250051 -2.089807 C 2.856904 -0.686241 -2.371154 C 3.822546 -0.496098 -1.388498 C 3.531013 -0.886480 -0.082092 C 2.311962 -1.454028 0.260106 C 0.227920 -2.647524 -0.514241 C 0.538316 -4.004623 -0.740746 C -0.427685 -4.980303 -0.536377 C -1.708156 -4.634268 -0.101924 C -2.025879 -3.303933 0.129881 C -1.053583 -2.306518 -0.082245 H 3.069712 -0.356421 -3.384400 H 4.269523 -0.719211 0.696780 H -0.206611 -6.027117 -0.709202 H -2.437327 -5.421445 0.048167 O -3.244559 -2.877359 0.562170 C -4.251507 -3.841140 0.780184 H -5.128689 -3.288135 1.117214 H -4.495241 -4.379681 -0.144081 H -3.955984 -4.559737 1.554575 P -1.370771 -0.532213 0.184895 C 5.148831 0.153076 -1.724141 H 5.144031 0.362105 -2.801695 C 5.304993 1.491685 -0.988889 H 6.205840 2.011556 -1.334917 H 4.427284 2.121768 -1.148811 H 5.403018 1.332546 0.091486 C 6.326940 -0.787401 -1.436077 H 6.399630 -1.012198 -0.365417 H 6.221939 -1.736199 -1.973290 H 7.270430 -0.320956 -1.740615 Pd 0.492111 0.592219 -0.326070 C 0.612123 -1.466105 -3.209985 C 1.097779 -2.561781 -4.168624 C 0.301852 -0.162146 -3.955684 H -0.323568 -1.814784 -2.759114 H 1.300105 -3.492778 -3.629933 H 0.344185 -2.759034 -4.939382 H 2.022897 -2.256045 -4.670678 H -0.026140 0.619664 -3.264003 H 1.181981 0.216542 -4.486641 H -0.486888 -0.330249 -4.698142 C 2.057687 -1.895488 1.692782 C 2.300009 -0.759934 2.694749 C 2.895903 -3.135937 2.030845 H 1.003327 -2.181058 1.775925 H 1.731204 0.135162 2.424162 H 2.002858 -1.075701 3.701583 H 3.358157 -0.479122 2.737115 H 2.700073 -3.945114 1.320192 H 3.966304 -2.903684 1.986901 H 2.667582 -3.492763 3.041452 O 1.806012 -4.260327 -1.156588 C 2.179358 -5.600495 -1.377980 H 1.578906 -6.059228 -2.174470 H 3.224361 -5.570497 -1.686792 H 2.088517 -6.198065 -0.461421 C -1.723413 4.234498 -0.609949 C -1.147296 2.997439 -0.872455 C -0.470372 2.282327 0.103523 C -0.394004 2.858595 1.362180 C -0.964382 4.095611 1.638256 C -1.637358 4.799582 0.652359 F 2.064078 1.712946 -0.744799 H -2.082373 5.764384 0.861316 F -1.278856 2.495121 -2.116695 F -2.372104 4.881175 -1.587020 F -0.866902 4.606209 2.872522 F 0.232990 2.216564 2.367547 C -2.838489 -0.114666 -0.821753 H -2.580985 -0.209177 -1.879634 H -3.676952 -0.769382 -0.577509 H -3.103665 0.927826 -0.626833 C -1.926336 -0.367132 1.918804 H -2.184271 0.679963 2.098911 H -2.788166 -1.007993 2.115670 H -1.100069 -0.633433 2.583260 96 Pd(tBu-BrettPhos)(pentafluorobenzene), E(wB97XD/BSII)=-2558.8972859 C 1.046852 -1.421439 -0.458940 C 1.153807 -0.665423 -1.657998 C 2.344960 0.015664 -1.944262 C 3.446963 -0.026034 -1.106434 C 3.327652 -0.751718 0.079722 C 2.172648 -1.446990 0.418375 C -0.008664 -2.505514 -0.361088 C 0.385856 -3.736987 -0.934256 C -0.469993 -4.827093 -0.932719 C -1.751978 -4.703600 -0.405027 C -2.170556 -3.491043 0.121768 C -1.301176 -2.380751 0.183495 H 2.414672 0.574230 -2.873674 H 4.177320 -0.800758 0.756695 H -0.168484 -5.777965 -1.355809 H -2.414824 -5.560160 -0.435998 O -3.436196 -3.286426 0.571414 C -4.305662 -4.386260 0.690666 H -5.221591 -3.995047 1.136515 H -4.540192 -4.825669 -0.287121 H -3.885893 -5.159334 1.347117 P -1.784154 -0.738876 0.911924 C 4.742886 0.669966 -1.476174 H 4.582593 1.167113 -2.441212 C 5.128825 1.751655 -0.458628 H 6.072598 2.230036 -0.743769 H 4.358293 2.525262 -0.406568 H 5.260707 1.325044 0.542951 C 5.878038 -0.348053 -1.656045 H 6.100633 -0.859375 -0.712070 H 5.608023 -1.109726 -2.394712 H 6.795175 0.149211 -1.991380 Pd 0.118966 0.578069 0.462743 C 0.080613 -0.706595 -2.734350 C 0.567074 -1.504815 -3.952395 C -0.387744 0.695942 -3.139665 H -0.777985 -1.243689 -2.325082 H 0.894194 -2.505669 -3.654681 H -0.236370 -1.603757 -4.691191 H 1.412959 -1.005575 -4.439114 H -0.754189 1.251836 -2.269684 H 0.424327 1.281162 -3.584865 H -1.195946 0.632433 -3.877393 C 2.182195 -2.285954 1.684576 C 2.640820 -1.476379 2.905922 C 3.052204 -3.541082 1.521721 H 1.159068 -2.620384 1.866333 H 2.144144 -0.502767 2.951911 H 2.419731 -2.022490 3.829793 H 3.722270 -1.298122 2.881421 H 2.703757 -4.159234 0.690810 H 4.094999 -3.267429 1.321792 H 3.030119 -4.141351 2.438753 O 1.632646 -3.764045 -1.483096 C 2.078209 -4.961140 -2.073144 H 1.434191 -5.262738 -2.909951 H 3.080904 -4.753200 -2.447510 H 2.128280 -5.777556 -1.340152 C 1.352635 2.335184 0.512186 C 0.303324 2.448860 1.483293 C -0.752194 3.389795 1.272113 C -0.856832 4.060149 0.091193 C 0.141600 3.916258 -0.905814 C 1.214691 3.103254 -0.679368 H 2.348113 2.015974 0.810005 C -3.380294 -0.122942 0.051491 C -3.259817 1.412860 -0.000127 C -3.404562 -0.640634 -1.393461 C -4.721575 -0.476809 0.709185 H -3.163349 1.860423 0.992800 H -2.387277 1.720158 -0.584425 H -4.156214 1.832594 -0.474436 H -3.533064 -1.725275 -1.441667 H -4.247452 -0.176247 -1.921033 H -2.495667 -0.368204 -1.932436 H -5.527304 -0.045670 0.100889 H -4.876069 -1.553953 0.758696 H -4.821951 -0.057141 1.713164 C -2.108686 -1.000699 2.768923 C -3.137346 -2.055096 3.202067 C -0.762109 -1.404235 3.383531 C -2.491556 0.370615 3.354707 H -4.138684 -1.871659 2.812563 H -2.831266 -3.059318 2.899428 H -3.198332 -2.041401 4.298519 H 0.021228 -0.687408 3.127536 H -0.856102 -1.433474 4.476540 H -0.455460 -2.400692 3.050350 H -2.556511 0.281409 4.446498 H -1.741855 1.131462 3.126014 H -3.461822 0.729429 3.001056 F -1.686673 3.529251 2.219498 F 0.595939 2.203378 2.795570 F -1.914461 4.832121 -0.169162 F 0.002175 4.587340 -2.054085 F 2.188451 3.047170 -1.599475 96 Pd(tBu-BrettPhos)(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2558.8553284 C 0.765256 -2.423046 -0.521635 C 0.984308 -1.928850 -1.831921 C 2.145867 -1.190384 -2.096227 C 3.105123 -0.945860 -1.123702 C 2.899164 -1.486357 0.148367 C 1.767304 -2.225129 0.469661 C -0.358581 -3.394597 -0.261526 C -0.020313 -4.748695 -0.483277 C -0.936787 -5.758828 -0.241582 C -2.222568 -5.437830 0.179165 C -2.587998 -4.110869 0.350489 C -1.662836 -3.060489 0.156727 H 2.301481 -0.794765 -3.096476 H 3.650471 -1.324262 0.915981 H -0.679300 -6.800839 -0.389442 H -2.934951 -6.237404 0.342440 O -3.854867 -3.748723 0.673757 C -4.763617 -4.735866 1.098961 H -5.662319 -4.200547 1.410216 H -5.022022 -5.427294 0.287184 H -4.367191 -5.302331 1.951010 P -2.133849 -1.260563 0.358339 C 4.352883 -0.143904 -1.437548 H 4.238255 0.252148 -2.454818 C 4.517005 1.051662 -0.489873 H 5.379541 1.658355 -0.788368 H 3.623444 1.681237 -0.496747 H 4.685151 0.720961 0.541676 C 5.598396 -1.041645 -1.419482 H 5.755296 -1.471310 -0.422933 H 5.499368 -1.868810 -2.130361 H 6.493666 -0.466726 -1.681859 Pd -0.189993 -0.166292 -0.246317 C 0.057590 -2.270282 -2.987975 C 0.713606 -3.315500 -3.902290 C -0.372023 -1.034645 -3.788424 H -0.841190 -2.728277 -2.566175 H 1.005787 -4.201628 -3.331540 H 0.020410 -3.619405 -4.694874 H 1.613362 -2.906719 -4.376820 H -0.793509 -0.263195 -3.134599 H 0.472279 -0.588043 -4.324862 H -1.126541 -1.310347 -4.533907 C 1.660028 -2.838121 1.857095 C 2.041839 -1.853685 2.970873 C 2.519371 -4.107727 1.963520 H 0.617995 -3.133637 2.009218 H 1.587214 -0.872896 2.818228 H 1.715725 -2.242140 3.942081 H 3.127638 -1.714238 3.026058 H 2.231154 -4.848757 1.215172 H 3.577630 -3.867125 1.807316 H 2.416062 -4.554123 2.959327 O 1.241285 -4.974830 -0.944866 C 1.635904 -6.303945 -1.190279 H 1.000316 -6.779338 -1.948862 H 2.658934 -6.244987 -1.562711 H 1.619545 -6.905269 -0.271321 C -1.785940 3.731625 0.132383 C -1.049723 2.750773 -0.500201 C -0.198571 1.891594 0.227110 C -0.003225 2.225945 1.585574 C -0.736958 3.222608 2.195995 C -1.648880 3.998619 1.490874 C -3.649891 -0.919488 -0.764586 C -3.525051 0.543538 -1.224236 C -3.547808 -1.815688 -2.007195 C -5.047364 -1.100225 -0.151211 H -3.548435 1.248202 -0.387829 H -2.598527 0.714905 -1.773517 H -4.366523 0.785031 -1.886136 H -3.695857 -2.872633 -1.769533 H -4.325198 -1.517513 -2.721562 H -2.584820 -1.697647 -2.507837 H -5.788181 -0.854443 -0.922821 H -5.224942 -2.123551 0.172352 H -5.228648 -0.424381 0.687319 C -2.589944 -0.948397 2.176249 C -3.625703 -1.867780 2.837391 C -1.286377 -1.080482 2.975403 C -3.064124 0.514026 2.269210 H -4.585862 -1.879263 2.321511 H -3.259071 -2.895252 2.909260 H -3.796528 -1.502658 3.858667 H -0.525630 -0.378142 2.631471 H -1.488304 -0.869174 4.033093 H -0.880462 -2.094580 2.912226 H -3.056996 0.824705 3.321148 H -2.406177 1.192097 1.722347 H -4.081497 0.649828 1.894574 F 1.114755 1.578228 -0.492628 H -2.216944 4.782578 1.972683 F -1.199426 2.544327 -1.823370 F -2.652325 4.448770 -0.596761 F -0.565135 3.429940 3.509012 F 0.856192 1.484212 2.318338 96 Pd(tBu-BrettPhos)(C6F4H)(F), E(wB97XD/BSII)=-2558.914335 C 1.226609 -1.572926 -0.655662 C 1.451440 -1.180772 -2.009893 C 2.658472 -0.584008 -2.355367 C 3.672650 -0.379840 -1.430022 C 3.472859 -0.814610 -0.120305 C 2.291564 -1.408418 0.285765 C 0.178540 -2.626503 -0.398518 C 0.633426 -3.948445 -0.613828 C -0.223065 -5.024930 -0.455130 C -1.558565 -4.802366 -0.136779 C -2.031372 -3.510031 0.033111 C -1.161429 -2.398074 -0.048964 H 2.813185 -0.257092 -3.379807 H 4.260798 -0.662853 0.611794 H 0.118565 -6.042832 -0.600661 H -2.224071 -5.652880 -0.052032 O -3.344745 -3.245872 0.245457 C -4.209536 -4.301559 0.593488 H -5.168258 -3.836614 0.829315 H -4.347533 -5.004118 -0.237493 H -3.842112 -4.842409 1.474639 P -1.686999 -0.642694 0.281052 C 4.959745 0.306165 -1.833661 H 4.897567 0.506006 -2.911159 C 5.102716 1.654803 -1.114149 H 5.984337 2.190624 -1.484359 H 4.209904 2.266178 -1.262171 H 5.223118 1.507338 -0.034762 C 6.181783 -0.590894 -1.594678 H 6.321153 -0.794983 -0.526750 H 6.078775 -1.551263 -2.111309 H 7.091100 -0.100054 -1.958634 Pd 0.266588 0.565937 -0.196770 C 0.452028 -1.478540 -3.113347 C 0.985622 -2.583286 -4.037096 C 0.085529 -0.219814 -3.910134 H -0.458561 -1.863471 -2.648904 H 1.229012 -3.486750 -3.469490 H 0.237722 -2.838770 -4.796086 H 1.895208 -2.255815 -4.553241 H -0.236082 0.591485 -3.249367 H 0.938496 0.150552 -4.488765 H -0.720936 -0.441234 -4.618845 C 2.178508 -1.891101 1.719707 C 2.502961 -0.768947 2.717152 C 3.068751 -3.115189 1.976545 H 1.144754 -2.202459 1.881898 H 2.011745 0.168733 2.442674 H 2.182238 -1.052561 3.725970 H 3.581046 -0.575919 2.756734 H 2.804941 -3.942727 1.313158 H 4.124015 -2.871732 1.807569 H 2.960489 -3.449996 3.014508 O 1.933678 -4.071041 -0.991723 C 2.445622 -5.360140 -1.231538 H 1.911431 -5.859748 -2.050602 H 3.488161 -5.215734 -1.515359 H 2.400364 -5.986403 -0.330449 C -0.851399 4.665956 -0.587440 C -0.636152 3.312830 -0.807851 C -0.349133 2.427175 0.221744 C -0.201003 2.992196 1.478606 C -0.410141 4.345161 1.718532 C -0.747959 5.202735 0.686126 F 1.910046 1.596706 -0.557986 H -0.909863 6.258411 0.863721 F -0.701095 2.880453 -2.085740 F -1.150612 5.462069 -1.622636 F -0.276132 4.818863 2.964909 F 0.168707 2.233936 2.534272 C -3.210806 -0.229510 -0.807486 C -2.184046 -0.560113 2.120016 C -2.764608 0.836373 2.403685 H -3.762564 0.966991 1.979451 H -2.851822 0.964660 3.489118 H -2.126028 1.635108 2.028938 C -3.176204 -1.622415 2.618950 H -4.133461 -1.603855 2.099548 H -2.756688 -2.628812 2.543534 H -3.365181 -1.422425 3.681348 C -0.901200 -0.739887 2.940917 H -1.133835 -0.591948 4.002638 H -0.503170 -1.752448 2.829320 H -0.133871 -0.018467 2.665390 C -3.195333 1.284247 -1.074978 H -3.212509 1.877046 -0.156287 H -2.322563 1.579189 -1.654120 H -4.088814 1.544442 -1.656172 C -4.598202 -0.579232 -0.243926 H -5.341004 -0.284683 -0.995533 H -4.714595 -1.643039 -0.056751 H -4.835587 -0.025742 0.666580 C -3.039812 -0.945741 -2.154321 H -3.852860 -0.637013 -2.822795 H -2.101910 -0.664379 -2.635240 H -3.080074 -2.034074 -2.054930 78 Pd(tBu-BrettPhos)(pentafluorobenzene), E(wB97XD/BSII)=-2918.4987529 C 0.683717 -2.149562 -0.472349 C 0.996203 -1.558986 -1.722479 C 2.280676 -1.051776 -1.928512 C 3.269009 -1.106090 -0.950026 C 2.924529 -1.622142 0.296573 C 1.656257 -2.137838 0.562754 C -0.477591 -3.104624 -0.355134 C -0.231753 -4.424020 -0.787274 C -1.214025 -5.396954 -0.652945 C -2.445306 -5.093108 -0.074135 C -2.705182 -3.800705 0.359295 C -1.730429 -2.797347 0.192101 H 2.522138 -0.611635 -2.893111 H 3.667854 -1.642539 1.088102 H -1.035219 -6.414264 -0.981223 H -3.184078 -5.878282 0.034070 O -3.844445 -3.414158 0.967359 C -4.878669 -4.352226 1.152927 H -5.684302 -3.807915 1.645248 H -5.236970 -4.746591 0.193821 H -4.553924 -5.181922 1.793294 P -1.961847 -1.055154 0.657555 C 4.682064 -0.649522 -1.260199 H 4.626361 -0.005734 -2.146361 C 5.316508 0.171808 -0.132894 H 6.276282 0.584117 -0.462887 H 4.665833 0.997603 0.163291 H 5.513871 -0.442930 0.753177 C 5.553852 -1.863743 -1.615273 H 5.618738 -2.551780 -0.763733 H 5.132827 -2.416208 -2.461960 H 6.570893 -1.550411 -1.877611 Pd -0.014215 0.063536 0.313690 C -0.010762 -1.541074 -2.861353 C 0.450284 -2.440490 -4.016105 C -0.298148 -0.112504 -3.338206 H -0.953779 -1.947970 -2.482291 H 0.653810 -3.454979 -3.659462 H -0.319593 -2.489390 -4.794012 H 1.367409 -2.053048 -4.474688 H -0.684742 0.495300 -2.513603 H 0.601952 0.376880 -3.726465 H -1.048588 -0.120308 -4.136080 C 1.376581 -2.763033 1.921547 C 1.640378 -1.778781 3.067415 C 2.174915 -4.062478 2.093022 H 0.314955 -3.024177 1.966978 H 1.055633 -0.861904 2.931332 H 1.361228 -2.230105 4.025934 H 2.697223 -1.495261 3.125280 H 1.963347 -4.760003 1.276054 H 3.252977 -3.863451 2.092789 H 1.921327 -4.548882 3.041518 O 1.001376 -4.655265 -1.311526 C 1.301331 -5.952464 -1.770248 H 0.621021 -6.262439 -2.574332 H 2.318266 -5.901251 -2.159750 H 1.261410 -6.687975 -0.956007 C 0.779656 2.869580 -1.825371 C -0.488527 3.239762 -1.315256 C -0.819503 2.920989 -0.028606 C 0.056049 2.174271 0.807812 C 1.325527 1.798592 0.278413 C 1.682051 2.211438 -1.039952 H -0.087359 2.244445 1.882071 C -3.428553 -0.463186 -0.373569 C -2.719291 -1.065058 2.393129 F -2.344161 0.065734 3.018092 F -4.051963 -1.117880 2.461220 F -2.215892 -2.094478 3.091982 F -3.680180 0.813095 -0.043929 F -3.050555 -0.492562 -1.665311 F -4.577458 -1.134102 -0.285057 F -1.987146 3.323320 0.477051 F -1.334079 3.892494 -2.114247 F 1.069995 3.164359 -3.093354 F 2.903117 1.939764 -1.505961 F 2.360128 1.573889 1.130921 78 Pd(tBu-BrettPhos)(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2918.456071 C 0.864672 -2.488094 -0.556108 C 1.091730 -1.943733 -1.843548 C 2.281850 -1.245945 -2.076578 C 3.247853 -1.077762 -1.089379 C 2.999574 -1.617425 0.174331 C 1.827978 -2.310017 0.468122 C -0.292063 -3.425962 -0.349112 C -0.052629 -4.788330 -0.610509 C -1.080619 -5.714846 -0.487550 C -2.363997 -5.310750 -0.127129 C -2.623334 -3.970826 0.125675 C -1.580877 -3.026117 0.037624 H 2.455555 -0.815589 -3.059136 H 3.736306 -1.481580 0.960894 H -0.906144 -6.766409 -0.682851 H -3.149300 -6.053701 -0.056387 O -3.835774 -3.476858 0.440097 C -4.943545 -4.345978 0.504472 H -5.796669 -3.714232 0.750316 H -5.117240 -4.838543 -0.460165 H -4.811263 -5.103046 1.287155 P -1.823041 -1.249323 0.350387 C 4.529882 -0.320856 -1.375639 H 4.450159 0.079851 -2.394311 C 4.713117 0.867886 -0.422615 H 5.599894 1.447016 -0.703876 H 3.840575 1.526582 -0.444178 H 4.851995 0.530366 0.611051 C 5.742961 -1.260702 -1.333789 H 5.867603 -1.694764 -0.334631 H 5.629940 -2.084277 -2.046690 H 6.661390 -0.716090 -1.579296 Pd 0.049354 -0.136652 -0.110917 C 0.105468 -2.153142 -2.983630 C 0.647772 -3.207612 -3.959089 C -0.246240 -0.847880 -3.707076 H -0.824605 -2.543678 -2.559513 H 0.880748 -4.140663 -3.436314 H -0.087066 -3.418748 -4.743825 H 1.566609 -2.852523 -4.440261 H -0.607480 -0.088700 -3.005595 H 0.617076 -0.429194 -4.236016 H -1.030046 -1.031929 -4.449785 C 1.607994 -2.864583 1.866222 C 1.890020 -1.818354 2.952116 C 2.443934 -4.133092 2.085323 H 0.552290 -3.140927 1.954730 H 1.369188 -0.879148 2.746013 H 1.555625 -2.192203 3.925761 H 2.960990 -1.600807 3.035118 H 2.215553 -4.889911 1.329275 H 3.514380 -3.904906 2.018866 H 2.248597 -4.555875 3.077075 O 1.214305 -5.103702 -0.990959 C 1.516911 -6.456025 -1.247629 H 0.922796 -6.849440 -2.082702 H 2.573443 -6.478588 -1.515063 H 1.355499 -7.078754 -0.358061 C -1.848177 3.596288 -0.193099 C -0.951732 2.634948 -0.620663 C -0.212770 1.886176 0.306585 C -0.327878 2.234664 1.659914 C -1.230859 3.199910 2.063816 C -1.999193 3.909986 1.151112 C -3.400353 -0.753340 -0.579010 C -2.391371 -1.089595 2.143011 F -3.297321 0.534276 -0.932300 F -4.539146 -0.878937 0.107033 F -3.494507 -1.478467 -1.703472 F -2.711209 0.194711 2.359259 F -1.350877 -1.406170 2.929715 F -3.424156 -1.835772 2.533129 F 1.294877 1.621283 -0.159064 H -2.696754 4.670411 1.475364 F -1.359548 3.445856 3.373155 F 0.366786 1.536667 2.577673 F -0.856402 2.337418 -1.929342 F -2.582662 4.237231 -1.110415 78 Pd(tBu-BrettPhos)(C6F4H)(F), E(wB97XD/BSII)=-2918.5154725 C 0.701343 -2.334259 -0.641334 C 1.024720 -1.883659 -1.953269 C 2.293543 -1.364109 -2.186718 C 3.249434 -1.270549 -1.181498 C 2.918405 -1.709983 0.101289 C 1.672314 -2.237427 0.397947 C -0.437062 -3.306812 -0.490736 C -0.147094 -4.659503 -0.755828 C -1.158231 -5.610854 -0.699097 C -2.470499 -5.244454 -0.404807 C -2.778248 -3.916112 -0.147520 C -1.749363 -2.952685 -0.163036 H 2.539544 -0.996326 -3.178866 H 3.651204 -1.615961 0.897344 H -0.947698 -6.654917 -0.899617 H -3.239401 -6.007365 -0.390370 O -4.016658 -3.451216 0.099306 C -5.100819 -4.352758 0.126922 H -5.980304 -3.747238 0.343985 H -5.227922 -4.849204 -0.842795 H -4.971446 -5.105705 0.913803 P -2.001822 -1.195800 0.187059 C 4.613774 -0.678917 -1.465917 H 4.641789 -0.423288 -2.532951 C 4.828653 0.615062 -0.668773 H 5.776925 1.083451 -0.955996 H 4.008145 1.315624 -0.839277 H 4.867379 0.409235 0.407209 C 5.732883 -1.695347 -1.200351 H 5.774521 -1.969454 -0.139624 H 5.585743 -2.612786 -1.780209 H 6.705283 -1.268911 -1.469816 Pd -0.099782 -0.086756 -0.168475 C -0.855695 1.688657 0.320359 C -0.814623 2.152747 1.623883 C -1.259366 2.576532 -0.663114 C -1.190416 3.451846 1.943215 C -1.636201 3.876823 -0.353152 C -1.607853 4.329443 0.956514 C 0.037043 -2.010844 -3.103194 C 0.465874 -3.136263 -4.054850 C -0.151391 -0.683509 -3.848175 H -0.937253 -2.286325 -2.687044 H 0.582494 -4.083775 -3.519255 H -0.279193 -3.271609 -4.846672 H 1.425444 -2.898997 -4.528369 H -0.415528 0.124884 -3.159937 H 0.759594 -0.384235 -4.377827 H -0.949308 -0.782216 -4.592329 C 1.367300 -2.719450 1.806436 C 1.659775 -1.636351 2.852759 C 2.127425 -4.016376 2.115555 H 0.296413 -2.940492 1.863558 H 1.165831 -0.694315 2.599612 H 1.303096 -1.961149 3.836255 H 2.734370 -1.440303 2.938052 H 1.893172 -4.794579 1.383056 H 3.209882 -3.845555 2.089083 H 1.866879 -4.383940 3.114209 O 1.143726 -4.936081 -1.071933 C 1.495271 -6.273441 -1.344620 H 0.954729 -6.660596 -2.218148 H 2.563941 -6.260945 -1.558299 H 1.306189 -6.922389 -0.479612 C -3.544704 -0.665197 -0.787259 C -2.632319 -1.086701 1.966894 F -3.464765 0.628910 -1.094912 F -4.692061 -0.846275 -0.129733 F -3.587970 -1.360141 -1.931882 F -3.096371 0.146877 2.190695 F -1.598706 -1.317396 2.784225 F -3.594138 -1.952044 2.285868 F 1.550392 0.934245 -0.432135 H -1.898109 5.343856 1.200031 F -1.143742 3.853960 3.219369 F -0.403879 1.348373 2.621136 F -1.294512 2.196486 -1.951773 F -2.028497 4.699081 -1.334131 86 Pd(BrettPhos-Me)(pentafluorobenzene), E(wB97XD/BSII)=-2477.8763825 C 1.173508 -1.786622 -0.589374 C 1.252869 -0.887641 -1.677546 C 2.337036 -0.004870 -1.744449 C 3.369713 -0.028737 -0.802803 C 3.291345 -0.958266 0.226584 C 2.212087 -1.839374 0.350806 C 0.022776 -2.742865 -0.490146 C 0.276782 -4.063958 -0.914074 C -0.717838 -5.027066 -0.846879 C -1.981844 -4.688482 -0.369569 C -2.250460 -3.389656 0.039491 C -1.252036 -2.390306 -0.010454 H 2.382488 0.706082 -2.566485 H 4.087169 -0.999942 0.967797 H -0.536002 -6.047381 -1.163617 H -2.745999 -5.455421 -0.330816 O -3.472605 -3.004424 0.495116 C -4.487587 -3.968787 0.628382 H -5.349086 -3.439505 1.037837 H -4.759405 -4.406979 -0.340542 H -4.193630 -4.769031 1.319887 P -1.578016 -0.625069 0.469278 C -1.805658 -0.587457 2.319683 C -3.049527 -1.237149 2.937481 C -0.535486 -1.096702 3.015637 C -3.107897 -0.949659 4.442830 H -3.961887 -0.870826 2.453314 C -0.585022 -0.825646 4.521716 H -0.452646 -2.179417 2.845763 C -1.840634 -1.431715 5.154484 H -3.223204 0.132310 4.599498 H -0.576415 0.260451 4.687184 H -1.887511 -1.187586 6.222268 C -3.245248 -0.181200 -0.222148 C -3.531231 1.297546 0.081557 C -3.313046 -0.431312 -1.734471 C -4.887624 1.730625 -0.480397 H -3.494902 1.490013 1.159369 C -4.669313 -0.001650 -2.303504 H -2.515472 0.142968 -2.227652 C -4.970492 1.465388 -1.985374 H -5.689869 1.179836 0.031966 H -5.456444 -0.636168 -1.870977 H -5.959098 1.742457 -2.369764 H -4.007636 -0.798298 0.260174 H -2.741693 1.909098 -0.373729 H -5.047453 2.794527 -0.271935 H -4.238853 2.102990 -2.501651 H -4.688045 -0.168783 -3.386999 H -3.133499 -1.490548 -1.954599 H -3.016159 -2.320046 2.772040 H -3.993495 -1.427114 4.879350 H -1.784464 -2.527693 5.081668 H 0.315307 -1.227189 5.001659 H 0.352468 -0.629109 2.573771 H -1.861987 0.495197 2.506900 Pd 0.135314 0.866389 -0.083926 O 1.534399 -4.300671 -1.379201 C 1.844764 -5.599494 -1.821518 H 1.209603 -5.902118 -2.664858 H 2.883988 -5.563316 -2.150363 H 1.746948 -6.337602 -1.013954 C 0.072738 4.198557 -1.392167 C 1.175873 3.448764 -1.096784 C 1.276623 2.681542 0.096454 C 0.156160 2.699591 0.989033 C -0.940999 3.575409 0.711426 C -0.999451 4.261464 -0.465222 F -0.032029 4.872393 -2.542363 F 2.212067 3.436740 -1.949944 F 0.360512 2.444241 2.312788 F -1.943078 3.646395 1.593463 H 2.264648 2.415560 0.462893 F -2.081216 4.974291 -0.788125 C 0.287089 -0.957280 -2.836795 H 0.211174 0.010999 -3.340543 H 0.642261 -1.694425 -3.568043 H -0.713868 -1.260399 -2.526816 C 4.525667 0.932313 -0.918640 H 5.045792 1.047938 0.037506 H 5.259310 0.581870 -1.654753 H 4.180942 1.918384 -1.245670 C 2.223204 -2.865537 1.454974 H 2.655104 -3.804464 1.087753 H 2.823982 -2.525023 2.303656 H 1.218192 -3.091241 1.817416 86 Pd(BrettPhos-Me)(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2477.8445124 C 0.847302 -2.484290 -0.578637 C 1.054536 -1.886628 -1.838818 C 2.207269 -1.109915 -2.041056 C 3.160093 -0.936241 -1.042969 C 2.966517 -1.596800 0.175006 C 1.842461 -2.377981 0.419747 C -0.337582 -3.376208 -0.344920 C -0.123068 -4.751202 -0.572268 C -1.146307 -5.664306 -0.370326 C -2.397063 -5.224742 0.058649 C -2.623973 -3.874403 0.282856 C -1.597653 -2.924701 0.081542 H 2.349242 -0.631289 -3.007348 H 3.715122 -1.493778 0.957344 H -0.996022 -6.723669 -0.541759 H -3.182042 -5.956431 0.207899 O -3.823110 -3.385575 0.694827 C -4.890210 -4.279029 0.906774 H -5.729022 -3.665249 1.237699 H -5.165143 -4.802573 -0.017787 H -4.650711 -5.014440 1.685221 P -1.891470 -1.105447 0.281070 C -2.288331 -0.723854 2.054975 C -3.693238 -1.002004 2.604772 C -1.220677 -1.309866 2.989069 C -3.828481 -0.383149 4.001286 H -4.464418 -0.595408 1.941090 C -1.359580 -0.739765 4.403280 H -1.334154 -2.404031 3.014910 C -2.771856 -0.941157 4.959254 H -3.709573 0.706971 3.923515 H -1.125730 0.330795 4.374576 H -2.862904 -0.466126 5.942853 C -3.451614 -0.735223 -0.653565 C -3.770088 0.765642 -0.578118 C -3.359475 -1.181283 -2.118044 C -5.071842 1.087555 -1.316614 H -3.837401 1.104541 0.462401 C -4.651624 -0.854151 -2.874203 H -2.514733 -0.664643 -2.595616 C -5.000227 0.633513 -2.776798 H -5.913615 0.585440 -0.817540 H -5.474444 -1.448223 -2.450886 H -5.949122 0.834584 -3.287568 H -4.259735 -1.296696 -0.174470 H -2.954702 1.326625 -1.043975 H -5.261829 2.165057 -1.259428 H -4.228031 1.218888 -3.295096 H -4.551459 -1.154533 -3.923875 H -3.159111 -2.258110 -2.178041 H -3.858518 -2.082857 2.661658 H -4.835174 -0.566832 4.395563 H -2.955048 -2.015676 5.106515 H -0.619707 -1.206792 5.063928 H -0.220510 -1.089136 2.601970 H -2.148883 0.367391 2.057379 Pd 0.004710 -0.010786 -0.335106 O 1.126880 -5.087796 -0.992980 C 1.406328 -6.449428 -1.215614 H 0.771423 -6.867705 -2.007924 H 2.449399 -6.494276 -1.530295 H 1.278958 -7.041164 -0.299369 C -1.971468 3.494803 0.687192 C -1.095545 2.768152 -0.090134 C -0.151912 1.888701 0.486668 C -0.029097 1.968044 1.895333 C -0.897604 2.730656 2.650368 C -1.893348 3.511807 2.076178 F 1.198009 1.865774 -0.231284 H -2.558290 4.116673 2.677084 F -1.254029 2.749010 -1.432035 F -2.935802 4.194522 0.070308 F -0.770902 2.703041 3.988353 F 0.882901 1.186107 2.512633 C 1.722586 -3.142732 1.711612 H 1.949495 -4.202182 1.540296 H 2.422659 -2.761175 2.459983 H 0.714386 -3.090705 2.128380 C 4.351317 -0.037811 -1.248120 H 4.174826 0.936195 -0.778163 H 5.254545 -0.464703 -0.799973 H 4.543918 0.134695 -2.311136 C 0.138617 -2.169352 -3.002920 H 0.150255 -1.345541 -3.722314 H 0.471798 -3.078200 -3.519282 H -0.891725 -2.332175 -2.685027 86 Pd(BrettPhos-Me)(C6F4H)(F), E(wB97XD/BSII)=-2477.9095008 C 1.280730 -1.642762 -0.632452 C 1.540973 -1.162296 -1.951487 C 2.764176 -0.566422 -2.227233 C 3.748239 -0.417154 -1.252654 C 3.513020 -0.940235 0.015285 C 2.314960 -1.562347 0.340307 C 0.160005 -2.629789 -0.438457 C 0.495885 -3.982144 -0.670288 C -0.478007 -4.966057 -0.591726 C -1.797174 -4.625508 -0.296854 C -2.141305 -3.303101 -0.059616 C -1.155964 -2.291090 -0.105138 H 2.939389 -0.170890 -3.224821 H 4.280851 -0.850720 0.780232 H -0.237920 -6.007601 -0.770581 H -2.543008 -5.410521 -0.262666 O -3.413955 -2.908794 0.209592 C -4.396523 -3.889843 0.444598 H -5.295460 -3.346404 0.738431 H -4.607793 -4.473822 -0.460031 H -4.099292 -4.566585 1.255705 P -1.486966 -0.523014 0.284366 C -1.924033 -0.397903 2.084022 C -3.197067 -1.105339 2.568694 C -0.734054 -0.787957 2.971555 C -3.487060 -0.726933 4.025875 H -4.055256 -0.859989 1.934370 C -1.011504 -0.438823 4.436267 H -0.561805 -1.869101 2.879288 C -2.307535 -1.083183 4.934658 H -3.682868 0.352903 4.088361 H -1.084100 0.652585 4.529191 H -2.514022 -0.774329 5.965805 C -3.021015 -0.038115 -0.641235 C -3.642694 1.269403 -0.114571 C -2.716502 0.035905 -2.145773 C -4.864113 1.669774 -0.947607 H -3.934664 1.157873 0.935466 C -3.946135 0.463361 -2.951602 H -1.910744 0.757121 -2.318684 C -4.509304 1.787296 -2.430983 H -5.656891 0.917417 -0.823591 H -4.721371 -0.313488 -2.882394 H -5.391234 2.082292 -3.011266 H -3.743010 -0.843326 -0.476308 H -2.911914 2.080095 -0.154238 H -5.263319 2.618250 -0.570386 H -3.757820 2.578544 -2.563190 H -3.676632 0.551087 -4.010280 H -2.357503 -0.938656 -2.497694 H -3.055001 -2.189825 2.499736 H -4.397632 -1.234083 4.366356 H -2.185128 -2.176039 4.949562 H -0.165447 -0.754530 5.057705 H 0.173518 -0.278830 2.631997 H -2.067034 0.684372 2.202408 Pd 0.452561 0.590994 -0.145342 O 1.798036 -4.222813 -0.968528 C 2.198534 -5.555059 -1.183227 H 1.684932 -5.997772 -2.046822 H 3.269367 -5.515256 -1.384052 H 2.018535 -6.176981 -0.296245 C -1.396390 4.306679 -1.019932 C -0.760753 3.074542 -1.083481 C -0.427953 2.359092 0.058653 C -0.696603 2.968342 1.272287 C -1.324186 4.206476 1.351719 C -1.690744 4.889287 0.203636 F 2.103624 1.642981 -0.388387 H -2.182040 5.852485 0.260256 F -0.521513 2.558979 -2.306783 F -1.746361 4.926706 -2.155197 F -1.586202 4.735850 2.554045 F -0.384306 2.353121 2.432802 C 0.538369 -1.301099 -3.071496 H 0.037169 -0.344168 -3.251766 H 1.046268 -1.587905 -3.997512 H -0.227837 -2.049435 -2.857245 C 5.016602 0.328525 -1.556287 H 4.844659 1.395285 -1.377536 H 5.840859 0.004642 -0.913318 H 5.318394 0.203399 -2.600982 C 2.183993 -2.206591 1.697037 H 2.936456 -2.995717 1.804809 H 2.351588 -1.474077 2.493384 H 1.203276 -2.658121 1.849833 86 Pd(BrettPhos-NMe2)(pentafluorobenzene), E(wB97XD/BSII)=-2364.861691 C 1.165474 -1.533585 -0.508652 C 1.287696 -0.797302 -1.705215 C 2.372601 0.046909 -1.903915 C 3.365129 0.208169 -0.929667 C 3.229743 -0.499801 0.263338 C 2.140475 -1.351454 0.481575 C 0.087621 -2.566113 -0.368277 C 0.394106 -3.846318 -0.881001 C -0.541748 -4.865678 -0.857387 C -1.805532 -4.636142 -0.316457 C -2.113289 -3.390606 0.206681 C -1.171669 -2.339244 0.197079 H 2.411656 0.644011 -2.808460 H 3.970696 -0.403867 1.047884 H -0.316080 -5.847594 -1.256462 H -2.527261 -5.444201 -0.311051 O -3.324222 -3.103341 0.762099 C -4.292331 -4.119383 0.837633 H -5.159921 -3.670494 1.323950 H -4.582691 -4.476324 -0.159114 H -3.939910 -4.968345 1.438424 P -1.550125 -0.694274 0.954008 C -1.885298 -1.082734 2.772600 C -3.344006 -1.103196 3.252460 C -1.161683 -2.359179 3.230679 C -3.402814 -1.247587 4.779228 H -3.868886 -0.188502 2.956493 C -1.199047 -2.486083 4.755308 H -1.665804 -3.231083 2.794702 C -2.643260 -2.485407 5.265712 H -2.963730 -0.351411 5.240619 H -0.651653 -1.645466 5.206382 H -2.666584 -2.539581 6.360827 C -3.191629 -0.192885 0.219367 C -3.437202 1.295236 0.514329 C -3.219651 -0.431388 -1.296798 C -4.761821 1.778136 -0.079559 H -3.406274 1.495720 1.592012 C -4.535377 0.058061 -1.910693 H -2.378063 0.103307 -1.753994 C -4.798702 1.531570 -1.589805 H -5.599351 1.248418 0.397936 H -5.363269 -0.549685 -1.516873 H -5.760916 1.848419 -2.010018 C 5.258142 1.450645 -0.020653 H 5.893437 2.300454 -0.288181 H 4.649258 1.742972 0.839684 H 5.916539 0.616207 0.281022 C 5.164033 0.985677 -2.382095 H 5.898168 0.163490 -2.323174 H 4.498901 0.785471 -3.222545 H 5.703544 1.915107 -2.591805 H -3.986392 -0.790624 0.676597 H -2.614073 1.873124 0.077110 H -4.893925 2.844791 0.136116 H -4.023018 2.146748 -2.068625 H -4.518381 -0.098279 -2.996507 H -3.074089 -1.492289 -1.523465 H -3.867346 -1.942604 2.781762 H -4.448205 -1.290430 5.108700 H -3.150824 -3.386960 4.892595 H -0.685844 -3.403630 5.068731 H -0.134475 -2.374252 2.853046 H -1.393988 -0.237101 3.273291 Pd 0.089942 0.922221 0.696885 C 0.480736 -1.872045 -3.713624 C -0.166659 0.394562 -3.236270 H 0.812579 -2.809035 -3.264689 H -0.449581 -2.052989 -4.263630 H 1.252866 -1.545139 -4.436258 H -0.282735 1.127736 -2.432397 H 0.542845 0.800005 -3.982766 H -1.132123 0.266301 -3.739252 C 2.262182 -1.246413 2.905304 C 2.703790 -3.322700 1.758301 H 1.705905 -0.306122 2.826855 H 1.902084 -1.789000 3.787376 H 3.332056 -1.020920 3.070420 H 2.496684 -3.881012 0.843758 H 3.799483 -3.199366 1.847474 H 2.352346 -3.905913 2.617271 O 1.654692 -3.993688 -1.395008 C 2.012484 -5.246122 -1.924919 H 1.369277 -5.526808 -2.770081 H 3.039738 -5.140092 -2.276018 H 1.969766 -6.035111 -1.162079 C 1.336150 2.719690 0.662498 C 0.129201 3.052780 1.338062 C -0.835347 3.800213 0.623400 C -0.672723 4.178969 -0.683342 C 0.519385 3.816277 -1.349923 C 1.507504 3.113353 -0.695940 H 2.204574 2.392649 1.231524 H 0.037208 2.997167 2.418648 H -1.449825 4.751343 -1.178323 H 0.657793 4.113592 -2.385339 H 2.441808 2.869284 -1.192363 F -1.957323 4.152896 1.281666 N 4.407865 1.134928 -1.148312 N 0.241414 -0.881818 -2.677106 N 2.003863 -2.048860 1.723991 86 Pd(BrettPhos-NMe2)(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2364.815937 C 0.947168 -2.668253 -0.675148 C 1.118836 -2.014952 -1.914472 C 2.147416 -1.082052 -2.081576 C 3.043655 -0.773946 -1.041701 C 2.899015 -1.475768 0.164598 C 1.868485 -2.396556 0.351817 C -0.269955 -3.493081 -0.395213 C -0.185681 -4.892454 -0.550718 C -1.263709 -5.709658 -0.256365 C -2.457926 -5.149157 0.189892 C -2.565873 -3.774055 0.326435 C -1.478559 -2.922620 0.031803 H 2.237887 -0.581156 -3.034244 H 3.564489 -1.275654 0.992575 H -1.201817 -6.785847 -0.366617 H -3.289576 -5.804665 0.418861 O -3.709266 -3.164587 0.745427 C -4.810220 -3.960588 1.108697 H -5.583928 -3.265948 1.439284 H -5.186515 -4.542259 0.257241 H -4.559327 -4.641201 1.932511 P -1.676961 -1.083883 0.186499 C -2.103856 -0.748431 1.981088 C -3.557529 -0.417344 2.342372 C -1.559945 -1.839619 2.914319 C -3.630218 0.053391 3.801105 H -3.954817 0.369948 1.693170 C -1.609144 -1.361046 4.367166 H -2.174848 -2.743178 2.810325 C -3.038138 -0.978653 4.766050 H -3.072865 0.995618 3.891860 H -0.951417 -0.487710 4.477752 H -3.059061 -0.590697 5.791588 C -3.209342 -0.701618 -0.810235 C -3.299650 0.812453 -1.057462 C -3.227910 -1.457338 -2.146389 C -4.547316 1.172550 -1.867497 H -3.289037 1.361471 -0.109458 C -4.465515 -1.092395 -2.971948 H -2.318737 -1.209985 -2.706830 C -4.573394 0.417336 -3.198364 H -5.446336 0.918293 -1.287131 H -5.365086 -1.442792 -2.445027 H -5.486235 0.655476 -3.757335 C 3.860362 1.134046 -2.302768 H 4.662436 1.873019 -2.257677 H 3.944753 0.625900 -3.269209 H 2.895658 1.660481 -2.254573 C 4.655950 0.718496 -0.010740 H 3.928472 1.165905 0.684002 H 5.211006 -0.066842 0.512546 H 5.377853 1.485086 -0.298100 H -4.078646 -1.018555 -0.225347 H -2.400191 1.132966 -1.602893 H -4.578951 2.254674 -2.041296 H -3.725723 0.749873 -3.815000 H -4.438306 -1.620211 -3.933083 H -3.200229 -2.538267 -1.977826 H -4.185937 -1.304007 2.202849 H -4.671909 0.268561 4.069928 H -3.664655 -1.883083 4.756013 H -1.224423 -2.141717 5.035254 H -0.543681 -2.124156 2.627713 H -1.522135 0.159485 2.179278 Pd 0.107151 0.254280 -0.398191 C 0.255797 -3.522247 -3.622766 C -0.000645 -1.158993 -3.912606 H 0.509214 -4.305836 -2.911432 H -0.710360 -3.756093 -4.084466 H 1.027211 -3.521459 -4.413843 H -0.133928 -0.205823 -3.390528 H 0.835155 -1.061756 -4.629618 H -0.906061 -1.361549 -4.495694 C 2.007686 -2.173276 2.780369 C 2.257422 -4.326991 1.763486 H 1.559626 -1.182653 2.670489 H 1.585738 -2.639623 3.678090 H 3.094479 -2.058926 2.949367 H 2.052250 -4.912929 0.868588 H 3.353402 -4.283648 1.904113 H 1.819490 -4.832759 2.631584 O 1.010288 -5.367011 -1.018970 C 1.148422 -6.755861 -1.200680 H 0.421346 -7.141358 -1.927779 H 2.157355 -6.908443 -1.585701 H 1.035716 -7.298319 -0.252569 C -1.455559 3.169547 2.123490 C -0.964405 2.704413 0.910034 C 0.127011 1.818548 0.905981 C 0.792436 1.525307 2.111198 C 0.281454 2.008822 3.310775 C -0.852486 2.821117 3.334846 F 1.223000 2.104235 -0.314949 H -1.244968 3.196621 4.274320 H -2.324523 3.823217 2.120123 H -1.429390 2.985572 -0.028296 H 0.786301 1.751367 4.238873 H 1.688306 0.913762 2.086948 N 4.024548 0.193372 -1.207297 N 1.675509 -2.998485 1.633620 N 0.175834 -2.231433 -2.954728 86 Pd(BrettPhos-NMe2)(C6F4H)(F), E(wB97XD/BSII)=-2364.8766195 C 0.736759 -2.419929 -0.582203 C 1.112917 -1.925511 -1.864254 C 2.379573 -1.419753 -2.090091 C 3.334486 -1.344413 -1.061948 C 2.995425 -1.900371 0.183479 C 1.734648 -2.415637 0.433652 C -0.478901 -3.297226 -0.473983 C -0.290849 -4.652789 -0.824877 C -1.351535 -5.542881 -0.808965 C -2.627939 -5.097429 -0.474198 C -2.835110 -3.767862 -0.140912 C -1.754091 -2.857937 -0.106825 H 2.592962 -0.995354 -3.061000 H 3.698455 -1.854890 1.002658 H -1.214067 -6.585921 -1.068600 H -3.449044 -5.804027 -0.493406 O -4.068772 -3.270840 0.144485 C -5.132816 -4.166832 0.354537 H -5.973398 -3.557887 0.690706 H -5.412886 -4.687737 -0.569911 H -4.886253 -4.905103 1.128454 P -1.929203 -1.089392 0.375479 C -2.461733 -1.000387 2.152142 C -3.752571 -1.712944 2.574754 C -1.303425 -1.395639 3.077898 C -4.092930 -1.382440 4.032367 H -4.583860 -1.440378 1.916839 C -1.640346 -1.102493 4.541981 H -1.074699 -2.461236 2.943240 C -2.947413 -1.774268 4.968992 H -4.288342 -0.304542 4.126275 H -1.734801 -0.014941 4.676014 H -3.191684 -1.512296 6.005140 C -3.350138 -0.443087 -0.630198 C -3.982429 0.834675 -0.051056 C -2.867046 -0.226317 -2.071737 C -5.100021 1.345103 -0.967956 H -4.393495 0.640898 0.946281 C -3.991667 0.292527 -2.969039 H -2.053239 0.508248 -2.061182 C -4.594784 1.576349 -2.393974 H -5.918610 0.610397 -0.990708 H -4.777012 -0.472281 -3.057866 H -5.408545 1.938904 -3.033204 C 4.656432 0.191890 -2.380909 H 5.635828 0.673167 -2.354354 H 4.580755 -0.330075 -3.340478 H 3.875667 0.963357 -2.326015 C 5.351061 -0.412998 -0.098013 H 4.804997 0.243010 0.595767 H 5.654171 -1.321521 0.432362 H 6.264784 0.091506 -0.417959 H -4.113457 -1.226478 -0.633842 H -3.225555 1.616873 0.061100 H -5.515102 2.271579 -0.554608 H -3.823953 2.359581 -2.375995 H -3.604701 0.469078 -3.980147 H -2.440992 -1.155500 -2.467496 H -3.614198 -2.796015 2.478146 H -5.016487 -1.897629 4.322781 H -2.817747 -2.865790 4.938665 H -0.814233 -1.428147 5.185691 H -0.399344 -0.854341 2.785540 H -2.620800 0.081122 2.272426 Pd 0.086916 -0.106775 0.031288 C -0.662421 1.675645 0.478826 C -0.966433 2.076452 1.781983 C -0.851154 2.596054 -0.558816 C -1.494946 3.342898 2.037063 H -0.792673 1.401139 2.616165 C -1.383120 3.858836 -0.307107 H -0.579786 2.326720 -1.576073 C -1.720365 4.233685 0.992522 H -1.729023 3.630256 3.059373 H -1.530862 4.554738 -1.129449 C 0.186561 -3.058548 -3.792610 C 0.105957 -0.662440 -3.669216 H 0.198611 -3.980460 -3.211143 H -0.701277 -3.061140 -4.434877 H 1.083248 -3.049487 -4.439680 H 0.170124 0.184246 -2.980744 H 0.923284 -0.579095 -4.408207 H -0.842126 -0.601687 -4.215746 C 1.965925 -2.092942 2.825643 C 1.626992 -4.300419 1.965876 H 1.867984 -1.028300 2.597663 H 1.411720 -2.309343 3.746478 H 3.031131 -2.313558 3.020705 H 1.188919 -4.890806 1.163201 H 2.703886 -4.543999 2.023869 H 1.157162 -4.592681 2.911767 O 0.980678 -5.002481 -1.175640 C 1.229605 -6.339804 -1.533646 H 0.649978 -6.635180 -2.418836 H 2.293639 -6.394307 -1.765243 H 1.003457 -7.028487 -0.708326 H -2.141666 5.215618 1.188513 F 1.820445 0.836506 -0.275020 N 1.398832 -2.880920 1.743420 N 4.558039 -0.741768 -1.269638 N 0.132581 -1.903314 -2.909955 96 Pd(XPhos)(pentafluorobenzene), E(wB97XD/BSII)=-2484.7156349 C 0.708614 -2.202334 -0.429141 C 1.022364 -1.653634 -1.700498 C 2.319796 -1.181473 -1.942151 C 3.318871 -1.224879 -0.980868 C 2.985203 -1.722570 0.279710 C 1.715084 -2.207433 0.576426 C -0.506887 -3.093075 -0.278477 C -0.308922 -4.437586 -0.618563 C -1.345593 -5.361241 -0.571149 C -2.619326 -4.949572 -0.192214 C -2.832715 -3.620073 0.149897 C -1.791817 -2.683347 0.131945 H 2.554999 -0.780643 -2.924278 H 3.746405 -1.751315 1.055431 H -1.160845 -6.396774 -0.840808 H -3.442005 -5.657823 -0.168138 P -2.046161 -0.913016 0.559962 C -2.646631 -0.847366 2.325363 C -3.997785 -1.498383 2.650328 C -1.566877 -1.354649 3.288485 C -4.392272 -1.234219 4.108907 H -4.785508 -1.127887 1.984471 C -1.955303 -1.101815 4.747511 H -1.427221 -2.434289 3.135007 C -3.313530 -1.725972 5.077297 H -4.543943 -0.154847 4.250640 H -1.999018 -0.017894 4.923226 H -3.597755 -1.499560 6.111401 C -3.554457 -0.423342 -0.414613 C -3.949393 1.020353 -0.060531 C -3.302611 -0.561440 -1.921862 C -5.136195 1.508600 -0.896111 H -4.191433 1.106680 1.004964 C -4.494656 -0.069582 -2.747241 H -2.415063 0.027305 -2.187729 C -4.854732 1.374572 -2.393634 H -6.030011 0.921292 -0.639791 H -5.362462 -0.717324 -2.556125 H -5.722176 1.705935 -2.976018 C 4.725213 -0.746591 -1.289237 H 4.745491 -0.454932 -2.347095 C 5.097286 0.491483 -0.461890 H 6.120880 0.812613 -0.685450 H 4.422702 1.321353 -0.688001 H 5.039800 0.280423 0.612816 C 5.754087 -1.868959 -1.095530 H 5.815754 -2.173547 -0.044117 H 5.490423 -2.752502 -1.686210 H 6.751095 -1.533864 -1.402555 H -4.385446 -1.091446 -0.146353 H -3.090123 1.678035 -0.238481 H -5.356756 2.551271 -0.640906 H -4.017967 2.034778 -2.662636 H -4.263183 -0.158364 -3.815126 H -3.084124 -1.606747 -2.169365 H -3.923249 -2.582932 2.496368 H -5.351001 -1.719398 4.326566 H -3.234322 -2.820049 5.001463 H -1.179565 -1.498989 5.412739 H -0.614312 -0.866749 3.061988 H -2.739643 0.236478 2.492391 Pd -0.012554 0.105631 0.099323 C 0.031339 -1.694579 -2.854397 C 0.392898 -2.815832 -3.838126 C -0.088113 -0.346608 -3.574114 H -0.950553 -1.930816 -2.437838 H 0.414008 -3.788850 -3.336643 H -0.343217 -2.866112 -4.648385 H 1.378756 -2.642324 -4.285068 H -0.300514 0.458363 -2.862897 H 0.830913 -0.083608 -4.109229 H -0.899691 -0.381710 -4.309589 C 1.449750 -2.793006 1.952530 C 1.924890 -1.864328 3.077757 C 2.082073 -4.184584 2.094664 H 0.368300 -2.910573 2.056357 H 1.590384 -0.835249 2.911165 H 1.529402 -2.206212 4.040929 H 3.018048 -1.853079 3.158313 H 1.680053 -4.881807 1.352772 H 3.168551 -4.132402 1.957221 H 1.885086 -4.597302 3.090590 C 0.429371 3.056346 -1.867499 C -0.672455 3.425850 -1.053914 C -0.743237 3.011942 0.242134 C 0.229670 2.104775 0.768932 C 1.372759 1.757954 -0.023630 C 1.421823 2.273472 -1.349839 H 2.301616 1.454578 0.451334 H -3.833907 -3.300628 0.422445 H 0.681600 -4.752886 -0.935662 F 2.486772 1.986694 -2.111404 F -1.773656 3.365177 1.017198 F 0.346366 2.109947 2.126933 F -1.657064 4.146441 -1.597157 F 0.458442 3.475430 -3.136993 96 Pd(XPhos)(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2484.6812028 C 0.879234 -2.471647 -0.546279 C 1.103425 -1.884775 -1.815389 C 2.302802 -1.189987 -2.034909 C 3.280688 -1.071432 -1.054762 C 3.050603 -1.687037 0.177143 C 1.875838 -2.378254 0.456462 C -0.342983 -3.317858 -0.306710 C -0.204615 -4.697382 -0.497855 C -1.264897 -5.571796 -0.294174 C -2.501441 -5.073926 0.102207 C -2.661217 -3.705519 0.281142 C -1.599647 -2.812440 0.087206 H 2.472012 -0.724705 -3.001845 H 3.805913 -1.607134 0.953697 H -1.125291 -6.637141 -0.450157 H -3.339760 -5.744966 0.262486 P -1.853683 -0.998934 0.262357 C -2.303505 -0.662545 2.031709 C -3.657372 -1.169314 2.545878 C -1.177300 -1.126585 2.962977 C -3.900467 -0.661738 3.973759 H -4.479179 -0.844376 1.897720 C -1.406744 -0.633893 4.392724 H -1.135979 -2.225353 2.953146 C -2.772356 -1.080057 4.921235 H -3.971078 0.434925 3.952171 H -1.339527 0.460942 4.406743 H -2.947413 -0.665724 5.920660 C -3.429832 -0.687537 -0.668901 C -3.883023 0.771944 -0.509094 C -3.295510 -1.042721 -2.155324 C -5.200548 1.024140 -1.246795 H -3.989957 1.039729 0.548291 C -4.601778 -0.776023 -2.910573 H -2.489234 -0.438260 -2.590800 C -5.075101 0.668343 -2.730095 H -5.999949 0.422140 -0.790623 H -5.377242 -1.462238 -2.540772 H -6.032156 0.820686 -3.242049 C 4.551013 -0.283632 -1.307913 H 4.473601 0.143369 -2.316144 C 4.688494 0.882221 -0.318598 H 5.564181 1.492243 -0.567455 H 3.799693 1.519615 -0.335544 H 4.818007 0.516179 0.706657 C 5.787632 -1.191782 -1.275488 H 5.916715 -1.644961 -0.285448 H 5.703582 -2.001565 -2.007918 H 6.693411 -0.617687 -1.499867 H -4.201738 -1.338553 -0.233624 H -3.115476 1.428304 -0.929400 H -5.484336 2.075623 -1.128546 H -4.349778 1.347437 -3.199333 H -4.462190 -1.001601 -3.974236 H -3.013178 -2.095670 -2.270663 H -3.659387 -2.267953 2.550792 H -4.863862 -1.034812 4.340953 H -2.779805 -2.174768 5.025206 H -0.606282 -1.005294 5.043163 H -0.216392 -0.761570 2.593042 H -2.317454 0.437871 2.060144 Pd 0.067571 0.058437 -0.330459 C 0.133786 -2.095417 -2.970488 C 0.571216 -3.305275 -3.809126 C -0.041255 -0.857444 -3.856517 H -0.843731 -2.330738 -2.542352 H 0.622058 -4.213745 -3.200571 H -0.138890 -3.481793 -4.624787 H 1.560924 -3.134411 -4.248685 H -0.265332 0.034422 -3.260322 H 0.855284 -0.649830 -4.451430 H -0.866159 -1.017514 -4.559540 C 1.697642 -3.018801 1.824734 C 2.189752 -2.122802 2.971097 C 2.401213 -4.382869 1.888247 H 0.627762 -3.191069 1.974601 H 1.870928 -1.085009 2.845179 H 1.798278 -2.492264 3.925314 H 3.283430 -2.129400 3.046231 H 2.002056 -5.080498 1.146218 H 3.475591 -4.268006 1.702481 H 2.273842 -4.832894 2.879342 C -1.988559 3.505107 0.660385 C -1.111991 2.784713 -0.123479 C -0.127732 1.952901 0.450515 C 0.027225 2.065649 1.851315 C -0.846569 2.815271 2.613201 C -1.877607 3.554398 2.045877 F 1.227866 1.951149 -0.302120 H -2.545269 4.153924 2.649202 F -1.314645 2.717252 -1.458180 F -2.989863 4.158483 0.052784 F -0.688031 2.817958 3.946929 F 0.985105 1.332362 2.460822 H -3.636718 -3.325045 0.568172 H 0.758825 -5.083303 -0.818502 96 Pd(XPhos)(C6F4H)(F), E(wB97XD/BSII)=-2484.7468319 C 1.338940 -1.618969 -0.659324 C 1.579515 -1.213188 -2.004727 C 2.809903 -0.655654 -2.334045 C 3.819142 -0.480030 -1.394148 C 3.583693 -0.894880 -0.085534 C 2.376636 -1.459125 0.304065 C 0.209252 -2.587308 -0.399488 C 0.492049 -3.941181 -0.618003 C -0.490661 -4.915645 -0.498802 C -1.793359 -4.549630 -0.172676 C -2.090182 -3.212339 0.055921 C -1.099164 -2.226969 -0.033537 H 2.983256 -0.324621 -3.354010 H 4.359750 -0.753553 0.660979 H -0.244110 -5.957855 -0.677416 H -2.573788 -5.300424 -0.098594 P -1.444457 -0.466221 0.319212 C -1.973829 -0.356078 2.095466 C -3.247645 -1.126906 2.476532 C -0.842157 -0.720664 3.062209 C -3.660352 -0.785334 3.913574 H -4.074984 -0.909026 1.791819 C -1.235326 -0.393893 4.505058 H -0.630942 -1.795830 2.976700 C -2.535595 -1.095850 4.904958 H -3.912316 0.283082 3.969839 H -1.356818 0.693340 4.598623 H -2.832150 -0.802167 5.918279 C -2.991463 -0.056925 -0.627981 C -3.653858 1.240139 -0.121659 C -2.690704 0.002553 -2.133916 C -4.867626 1.622415 -0.973318 H -3.962407 1.131318 0.923327 C -3.915997 0.413531 -2.954039 H -1.886952 0.724078 -2.312563 C -4.494661 1.736876 -2.451653 H -5.653953 0.862461 -0.855491 H -4.686262 -0.368486 -2.888448 H -5.370840 2.021971 -3.044976 C 5.131651 0.167450 -1.781808 H 5.081908 0.381200 -2.857236 C 5.318143 1.502409 -1.047183 H 6.210291 2.018494 -1.420023 H 4.440187 2.139153 -1.176866 H 5.448324 1.338249 0.028919 C 6.319859 -0.775084 -1.547378 H 6.442302 -0.999530 -0.481297 H 6.189335 -1.723727 -2.079137 H 7.248670 -0.310202 -1.895832 H -3.696527 -0.882906 -0.454503 H -2.930890 2.059888 -0.151018 H -5.281422 2.567539 -0.604032 H -3.746522 2.532024 -2.577819 H -3.632472 0.493026 -4.009628 H -2.329459 -0.974108 -2.474402 H -3.049378 -2.204480 2.411876 H -4.568006 -1.339514 4.179325 H -2.367504 -2.182171 4.926220 H -0.423210 -0.681442 5.182595 H 0.067184 -0.179883 2.794276 H -2.168050 0.717759 2.218305 Pd 0.469431 0.649580 -0.192535 C 0.549738 -1.434847 -3.099654 C 0.927976 -2.645042 -3.964857 C 0.339907 -0.183907 -3.961435 H -0.402808 -1.664381 -2.616183 H 0.993745 -3.559495 -3.366316 H 0.176957 -2.803289 -4.747139 H 1.897262 -2.486029 -4.451212 H 0.220991 0.709199 -3.342532 H 1.185375 -0.012895 -4.637296 H -0.555659 -0.302762 -4.581936 C 2.207601 -1.934086 1.735730 C 2.632012 -0.862225 2.748883 C 2.968835 -3.245235 1.975465 H 1.145661 -2.139668 1.890572 H 2.218328 0.117864 2.489680 H 2.288578 -1.134531 3.753385 H 3.722046 -0.759461 2.791928 H 2.614687 -4.039510 1.310652 H 4.041977 -3.108523 1.799461 H 2.833794 -3.581566 3.009625 C -1.435033 4.398302 -0.830448 C -0.815143 3.165534 -0.983758 C -0.417184 2.401210 0.104986 C -0.620008 2.957557 1.357219 C -1.233712 4.193696 1.525708 C -1.656587 4.929104 0.431015 F 2.094118 1.698556 -0.582113 H -2.135915 5.891880 0.556054 F -0.657018 2.705864 -2.240817 F -1.839969 5.068063 -1.916855 F -1.423977 4.668552 2.763006 F -0.243911 2.294612 2.471380 H -3.110801 -2.933846 0.298085 H 1.502184 -4.220404 -0.904484 65 Pd(dppe)(pentafluorobenzene), E(wB97XD/BSII)=-2544.1977757 C 3.698096 5.445277 0.702144 C 3.098845 6.175977 -0.381501 C 3.715287 6.095719 -1.674766 C 4.758476 5.254100 -1.903712 C 5.352494 4.520283 -0.836898 C 4.846856 4.641331 0.420405 H 3.583759 5.810746 1.719147 P 0.105348 3.973535 -1.385149 P 1.608111 2.316698 0.961229 C -0.769073 2.573823 -0.524264 C 0.234997 1.521062 -0.033327 H -1.543534 2.117948 -1.151777 H -1.283791 3.035425 0.327387 H -0.274948 0.744418 0.545259 H 0.712929 1.029788 -0.888221 F 3.164952 6.782032 -2.685852 Pd 1.885724 4.480813 0.060120 F 2.467083 7.357138 -0.109780 F 5.221293 5.059660 -3.143293 F 6.386528 3.719041 -1.114720 F 5.421441 3.993326 1.438750 C 3.059533 1.265998 0.586463 C 3.671266 0.412123 1.505946 C 3.632443 1.423390 -0.684276 C 4.827266 -0.282653 1.156909 H 3.255045 0.292881 2.501573 C 4.784618 0.727759 -1.029733 H 3.184079 2.108417 -1.402298 C 5.385194 -0.127270 -0.108044 H 5.295631 -0.942485 1.881413 H 5.224486 0.871337 -2.011607 H 6.292998 -0.661291 -0.372448 C 1.180086 1.968816 2.703186 C 0.702984 0.729165 3.146923 C 1.358934 2.997622 3.632417 C 0.411185 0.525022 4.490898 H 0.574581 -0.088792 2.442645 C 1.068933 2.793320 4.979345 H 1.728541 3.960774 3.289292 C 0.593673 1.558192 5.408955 H 0.043268 -0.440877 4.824320 H 1.212408 3.599859 5.692021 H 0.366875 1.397417 6.458702 C -1.273178 5.058195 -1.897810 C -2.237129 4.655394 -2.828247 C -1.361889 6.328360 -1.323032 C -3.279943 5.507866 -3.170878 H -2.161559 3.678953 -3.300108 C -2.411018 7.180092 -1.663253 H -0.598691 6.649538 -0.618273 C -3.369275 6.770215 -2.585023 H -4.021774 5.191063 -3.897956 H -2.473301 8.166165 -1.212995 H -4.182665 7.437107 -2.855678 C 0.702445 3.212141 -2.945431 C 0.223092 2.005298 -3.464804 C 1.742588 3.866666 -3.615969 C 0.775604 1.462580 -4.622375 H -0.582273 1.471744 -2.968140 C 2.294842 3.325964 -4.772082 H 2.120726 4.807119 -3.231015 C 1.815053 2.119109 -5.275184 H 0.394303 0.523020 -5.011608 H 3.108923 3.844943 -5.268548 H 2.251508 1.689628 -6.171995 65 Pd(dppe)(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2544.1560966 C -1.377534 1.949042 -1.380483 C -0.705670 0.751714 -1.257296 C 0.355688 0.594225 -0.338547 C 0.801989 1.773332 0.301678 C 0.127548 2.965531 0.142757 C -0.971670 3.093090 -0.701519 P 0.421976 -3.387681 1.754874 P -1.264793 -0.685368 2.345722 C -0.247337 -3.077158 3.463552 C -1.503035 -2.196511 3.408455 H -1.836267 -1.911828 4.412660 H -2.322288 -2.755077 2.941127 H -0.452357 -4.013385 3.993848 H 0.564401 -2.576066 4.004438 H -1.479948 4.038813 -0.829930 F 1.497602 -0.285911 -0.882094 F -1.169430 -0.351207 -1.895745 F -2.448795 2.000048 -2.185307 F 0.535449 4.029847 0.852090 F 1.809265 1.678381 1.191746 Pd 0.333530 -1.186200 0.777651 C -2.964532 -0.266722 1.832234 C -3.903638 0.220266 2.749987 C -3.338228 -0.454207 0.499855 C -5.198848 0.509227 2.337824 H -3.616888 0.388168 3.784750 C -4.635751 -0.157165 0.088240 H -2.612192 -0.812748 -0.222380 C -5.565011 0.321837 1.005077 H -5.922404 0.886476 3.054393 H -4.909743 -0.290308 -0.953537 H -6.575297 0.556826 0.683088 C -0.812122 0.664160 3.481841 C -0.141237 0.433696 4.686015 C -1.029382 1.981924 3.062545 C 0.303039 1.503506 5.457781 H 0.042186 -0.580096 5.031028 C -0.574435 3.047894 3.829096 H -1.551803 2.175611 2.129809 C 0.092914 2.810944 5.028137 H 0.818414 1.313855 6.394683 H -0.730854 4.062500 3.478076 H 0.452050 3.643703 5.625162 C -0.837059 -4.481062 0.999238 C -1.106503 -4.295307 -0.361624 C -1.570795 -5.438887 1.709229 C -2.076529 -5.060167 -1.002935 H -0.561203 -3.535148 -0.916400 C -2.543848 -6.200624 1.069415 H -1.390329 -5.594794 2.769510 C -2.796226 -6.013001 -0.287764 H -2.274817 -4.902844 -2.058585 H -3.108300 -6.938326 1.631984 H -3.558964 -6.604992 -0.784757 C 1.883240 -4.431301 2.101903 C 1.837738 -5.822344 2.234710 C 3.106940 -3.769710 2.256216 C 2.994679 -6.536121 2.531905 H 0.901355 -6.353425 2.092063 C 4.260740 -4.484304 2.564250 H 3.156273 -2.691255 2.120372 C 4.205179 -5.868747 2.702921 H 2.949960 -7.616862 2.629386 H 5.204908 -3.961320 2.682039 H 5.106902 -6.428119 2.933878 65 Pd(dppe)(C6F4H)(F), E(wB97XD/BSII)=-2544.2440193 C -0.341785 0.963356 -0.003399 C -0.685755 1.969748 0.880896 C -0.593130 1.204668 -1.344452 C -1.269071 3.158759 0.457580 C -1.177561 2.383036 -1.788715 C -1.522853 3.378399 -0.886911 P 0.986200 -3.075506 1.009695 P -1.729636 -1.569694 0.809610 C -0.569343 -3.990055 1.433820 C -1.720363 -3.414129 0.595107 H -0.754263 -3.814284 2.500249 H -0.486489 -5.071022 1.289105 H -1.554139 -3.635649 -0.464935 H -2.684857 -3.841452 0.887812 H -1.973414 4.303387 -1.224752 F 2.289396 -0.314376 0.328979 F -0.314404 0.253220 -2.261242 F -1.420882 2.556601 -3.095591 F -1.600015 4.095432 1.359084 F -0.496430 1.800655 2.208105 Pd 0.376248 -0.863551 0.560445 C -2.968732 -0.887417 -0.328510 C -3.677076 0.262087 0.038118 C -3.070504 -1.371855 -1.634569 C -4.482343 0.910637 -0.890340 H -3.579905 0.666722 1.041073 C -3.884952 -0.724886 -2.557972 H -2.492861 -2.234613 -1.952268 C -4.588349 0.417720 -2.188640 H -5.014884 1.811341 -0.601991 H -3.954896 -1.105272 -3.572130 H -5.209212 0.931917 -2.915732 C -2.411563 -1.367793 2.485786 C -3.742183 -1.706751 2.761595 C -1.581626 -0.927711 3.519737 C -4.234819 -1.603699 4.056534 H -4.398993 -2.033223 1.959005 C -2.078159 -0.830853 4.817809 H -0.554828 -0.646056 3.304975 C -3.401010 -1.166719 5.085747 H -5.269875 -1.858102 4.263115 H -1.429183 -0.482689 5.615083 H -3.789029 -1.081952 6.096451 C 1.656231 -3.851563 -0.498519 C 2.390402 -3.025195 -1.359345 C 1.487480 -5.204454 -0.806742 C 2.943367 -3.559257 -2.520134 H 2.530688 -1.975287 -1.104397 C 2.035540 -5.727738 -1.973318 H 0.933565 -5.861650 -0.142021 C 2.762977 -4.904504 -2.830329 H 3.513368 -2.917006 -3.184230 H 1.897817 -6.778538 -2.210253 H 3.190997 -5.314939 -3.740229 C 2.182694 -3.392122 2.336478 C 2.184732 -4.558733 3.106178 C 3.145467 -2.399252 2.554733 C 3.144809 -4.731575 4.097865 H 1.441496 -5.334022 2.937284 C 4.107301 -2.585993 3.543777 H 3.128984 -1.497716 1.941562 C 4.106000 -3.745798 4.314698 H 3.145275 -5.636162 4.698838 H 4.856369 -1.818726 3.713910 H 4.856001 -3.883833 5.088139 65 Pd(pph3)2(pentafluorobenzene), E(wB97XD/BSII)=-2928.8308095 Pd -0.217972 0.100829 -0.145890 P -2.518811 0.129477 -0.696482 P 0.265330 1.883903 1.345083 C 2.020538 -0.892125 -2.856253 C 0.986469 -1.839273 -3.075257 C 0.289189 -2.349759 -2.021966 C 0.545358 -1.878048 -0.698738 C 1.638555 -0.995445 -0.442636 C 2.338640 -0.509388 -1.585368 C 1.775009 1.737450 2.380334 C 2.991266 1.511075 1.724389 C 1.764105 1.832513 3.774540 C 4.173004 1.392366 2.447193 H 3.012435 1.425355 0.642042 C 2.948153 1.703378 4.497948 H 0.830480 2.008443 4.299942 C 4.153341 1.485408 3.837715 H 5.108985 1.220129 1.924144 H 2.925641 1.777546 5.581385 H 5.075186 1.384734 4.402982 C -1.080809 1.990055 2.592286 C -1.570282 3.194572 3.103120 C -1.697176 0.792093 2.972347 C -2.670166 3.198683 3.958660 H -1.111002 4.134415 2.811726 C -2.799000 0.794656 3.820576 H -1.337291 -0.147978 2.561929 C -3.291936 2.002663 4.310628 H -3.049993 4.141525 4.342120 H -3.285705 -0.143478 4.070445 H -4.161115 2.012393 4.961858 C 0.380098 3.599069 0.706982 C 1.173303 4.585446 1.302866 C -0.393018 3.929547 -0.410548 C 1.185257 5.880107 0.791431 H 1.785543 4.340848 2.166277 C -0.389696 5.226804 -0.912531 H -1.003898 3.169342 -0.887618 C 0.401416 6.203694 -0.313935 H 1.809191 6.637197 1.257537 H -1.005177 5.467274 -1.774204 H 0.412989 7.214506 -0.711471 C -3.604746 -0.799664 0.451774 C -3.051619 -1.915703 1.089461 C -4.930954 -0.449459 0.723021 C -3.808792 -2.663573 1.985795 H -2.022398 -2.196474 0.884483 C -5.684772 -1.193576 1.626671 H -5.374392 0.414107 0.236290 C -5.124955 -2.299912 2.261141 H -3.366968 -3.528442 2.471646 H -6.712514 -0.909358 1.832858 H -5.715100 -2.879731 2.964899 C -3.292428 1.796298 -0.794644 C -3.439430 2.458151 -2.017458 C -3.583605 2.491283 0.386306 C -3.848513 3.789731 -2.056515 H -3.231176 1.938231 -2.947423 C -3.993499 3.818651 0.344569 H -3.485884 1.997043 1.347072 C -4.120167 4.475881 -0.876732 H -3.957164 4.287904 -3.015653 H -4.201759 4.338939 1.274622 H -4.430646 5.516087 -0.908553 C -2.890583 -0.584679 -2.342867 C -4.045447 -1.318343 -2.624983 C -1.951092 -0.376119 -3.358857 C -4.252962 -1.834552 -3.900759 H -4.780805 -1.496476 -1.845949 C -2.163742 -0.883456 -4.636655 H -1.040837 0.178842 -3.139604 C -3.314893 -1.617796 -4.907106 H -5.150663 -2.409585 -4.108398 H -1.418067 -0.726946 -5.409070 H -3.476485 -2.029924 -5.898735 F -0.687550 -3.236433 -2.206167 F 0.694845 -2.181410 -4.332916 F 2.669387 -0.401249 -3.916034 F 0.162607 -2.729962 0.298763 H 2.164211 -1.029276 0.507560 F 3.372001 0.325077 -1.395237 65 Pd(pph3)2(pentafluorobenzene)-TS, E(wB97XD/BSII)=-2928.7827713 Pd 0.079762 -0.009046 0.772333 P -2.348073 -0.172963 0.701706 P 0.691780 2.122526 0.138609 C 2.022763 -0.770364 1.166906 C 2.828192 -1.191418 0.090076 C 2.662159 -0.195655 2.280776 C 4.194676 -0.980338 0.131648 C 4.025118 0.018972 2.289350 C 4.819036 -0.392696 1.221644 C 0.306615 2.559326 -1.602294 C 0.898040 3.649038 -2.254162 C -0.615876 1.776627 -2.302128 C 0.549179 3.960519 -3.564149 H 1.649809 4.243439 -1.742394 C -0.969995 2.090333 -3.611778 H -1.051092 0.904850 -1.825650 C -0.390357 3.186334 -4.243265 H 1.016710 4.807192 -4.058075 H -1.689654 1.466420 -4.133667 H -0.656969 3.430234 -5.267447 C 2.455364 2.572502 0.296804 C 2.939772 3.200821 1.447577 C 3.360747 2.150070 -0.683630 C 4.305954 3.406245 1.612181 H 2.250452 3.521823 2.222764 C 4.724129 2.363941 -0.519788 H 3.000098 1.645047 -1.575250 C 5.200101 2.985735 0.631779 H 4.672670 3.883132 2.515636 H 5.418577 2.015132 -1.277796 H 6.266894 3.129892 0.770055 C -0.172334 3.390413 1.146950 C -0.395318 4.699812 0.712163 C -0.618532 3.011129 2.417163 C -1.054120 5.609793 1.532399 H -0.068100 5.011844 -0.274379 C -1.273698 3.922530 3.238856 H -0.458918 1.990633 2.756635 C -1.494812 5.222670 2.795702 H -1.226148 6.623316 1.181708 H -1.625427 3.609515 4.216899 H -2.017166 5.932324 3.430602 C -3.332276 1.301277 1.164280 C -4.067958 1.361995 2.349438 C -3.261302 2.439050 0.349568 C -4.724495 2.536881 2.711265 H -4.131689 0.492358 2.996182 C -3.926221 3.604554 0.706422 H -2.679710 2.417486 -0.568956 C -4.658445 3.657342 1.891148 H -5.290546 2.570534 3.637636 H -3.856523 4.478997 0.067149 H -5.168389 4.573190 2.174860 C -2.976058 -1.477686 1.821981 C -4.219349 -2.093017 1.638624 C -2.183905 -1.844364 2.914537 C -4.664258 -3.054698 2.538487 H -4.838828 -1.820918 0.788400 C -2.633894 -2.804852 3.817570 H -1.206572 -1.388577 3.053210 C -3.872944 -3.409477 3.630412 H -5.629165 -3.529776 2.388106 H -2.008508 -3.086054 4.659305 H -4.221403 -4.162221 4.331416 C -3.013925 -0.656951 -0.937597 C -2.236507 -1.537437 -1.700751 C -4.216683 -0.179848 -1.465038 C -2.655102 -1.935070 -2.965801 H -1.291958 -1.902265 -1.301290 C -4.631279 -0.572998 -2.735595 H -4.826757 0.508133 -0.887386 C -3.852332 -1.448193 -3.487593 H -2.041585 -2.615430 -3.548554 H -5.564753 -0.191270 -3.138675 H -4.176132 -1.749803 -4.479416 F 0.950524 -1.865386 1.568371 F 4.591059 0.643552 3.324245 F 1.918722 0.266848 3.309543 F 6.141871 -0.172173 1.234650 F 4.951377 -1.336894 -0.917049 H 2.384842 -1.676879 -0.771435 65 Pd(pph3)2(C6F4H)(F), E(wB97XD/BSII)=-2928.8527881 Pd 0.013335 0.154551 0.127688 P -2.310898 0.070773 0.654656 P 0.358652 1.978598 -1.210867 C 2.046911 0.049052 0.235961 C 2.918290 -0.612577 -0.611191 C 2.614138 0.654633 1.348503 C 4.294028 -0.607388 -0.402048 C 3.982494 0.672727 1.572507 C 4.845002 0.041499 0.689802 C -3.106092 -1.348076 -0.170093 C -3.993592 -2.199522 0.489752 C -2.823624 -1.564176 -1.522702 C -4.597204 -3.248627 -0.198253 H -4.205884 -2.049604 1.543782 C -3.434985 -2.606232 -2.210779 H -2.112732 -0.921029 -2.036187 C -4.322504 -3.450950 -1.547751 H -5.279351 -3.911950 0.324841 H -3.208594 -2.767489 -3.260460 H -4.791765 -4.272732 -2.080469 C -2.575554 -0.172413 2.458953 C -3.761451 0.256949 3.070673 C -1.593538 -0.802290 3.232538 C -3.959832 0.061657 4.433376 H -4.535260 0.748463 2.489508 C -1.798315 -0.986859 4.597406 H -0.694428 -1.168253 2.745942 C -2.975668 -0.556413 5.200776 H -4.883294 0.398711 4.895077 H -1.027948 -1.473412 5.188102 H -3.129256 -0.703211 6.266048 C -3.448878 1.467724 0.334370 C -4.671807 1.326802 -0.321724 C -3.085045 2.719897 0.843786 C -5.523032 2.422487 -0.458629 H -4.969455 0.360177 -0.716856 C -3.935130 3.808502 0.711379 H -2.129746 2.837355 1.350206 C -5.159234 3.660119 0.060335 H -6.476060 2.302011 -0.965491 H -3.639792 4.775596 1.105793 H -5.825148 4.511520 -0.045218 C -0.948437 3.215104 -1.583631 C -0.815925 4.583282 -1.347400 C -2.094076 2.745593 -2.237619 C -1.816691 5.465568 -1.753163 H 0.074675 4.975581 -0.868971 C -3.084938 3.624928 -2.647623 H -2.210848 1.682636 -2.432307 C -2.948639 4.990428 -2.403641 H -1.698204 6.529073 -1.568031 H -3.970518 3.242776 -3.144596 H -3.724693 5.680223 -2.721586 C 1.808489 2.954495 -0.682436 C 3.037466 2.865005 -1.339860 C 1.725358 3.663388 0.520741 C 4.162854 3.482899 -0.803520 H 3.129326 2.287850 -2.253843 C 2.847974 4.291315 1.046324 H 0.789337 3.692348 1.072105 C 4.070679 4.197712 0.386818 H 5.117580 3.389412 -1.311535 H 2.773341 4.826401 1.987624 H 4.953233 4.667103 0.810192 C 0.693584 1.423474 -2.923284 C 1.028991 2.359393 -3.910577 C 0.512364 0.087063 -3.279337 C 1.208077 1.955346 -5.226718 H 1.145316 3.407527 -3.647600 C 0.680190 -0.314085 -4.603387 H 0.261344 -0.645752 -2.519396 C 1.032341 0.615609 -5.574432 H 1.477916 2.685369 -5.983618 H 0.544437 -1.358414 -4.866639 H 1.170049 0.300994 -6.604691 F -0.028729 -1.641910 0.987237 H 5.915013 0.043561 0.856338 F 2.462416 -1.281826 -1.686785 F 5.093706 -1.240001 -1.272605 F 4.472681 1.307375 2.646457 F 1.824392 1.286198 2.245376