Supporting Information for "Computational mechanistic study of Suzuki coupling of an alpha-cyano-activated secondary alkyl" Authors: Bimal Pudasaini and Benjamin G. Janesko Texas Christian University, Fort Worth, USA # Coordinates of the calculated Geometries in the main article ------------------------------------------------------------------ # Coordinates of Complexes in Figure 3 (main article) ------------------------------------------------------------------ Complex: 1-Cl Charge: 0 Multiplicity: 1 SCF Energy = -1219.27097989 Free Energy = -1219.139648 SCF Energy in THF = -1219.28046374 Energy with Large basis = -1219.40629151 Coordinates of Optimized Geometry Atom X Y Z 1 4.054878 1.366960 -0.240144 1 3.418431 1.560060 -1.893512 1 4.112269 0.002731 -1.378459 6 3.522050 0.866840 -1.054476 1 1.574041 -0.052273 -1.403595 7 2.352609 -1.294654 1.388186 6 2.233419 -0.531940 0.520692 17 1.157584 1.852997 -0.078674 1 -4.016061 0.693249 2.210942 1 -3.290213 -0.920177 2.300359 1 -4.932326 -0.723971 1.615140 6 -3.934695 -0.271016 1.698683 1 -4.636608 1.875715 -0.399778 1 -5.487610 0.335654 -0.724079 1 -4.285571 0.975917 -1.885194 6 -4.533462 0.871525 -0.823820 1 -2.707818 -2.405874 -0.154571 1 -3.088030 -1.693450 -1.732847 1 -4.409792 -2.058577 -0.583677 6 -3.372218 -1.708716 -0.675522 6 2.156635 0.401331 -0.594592 15 -3.175593 -0.023420 0.039801 46 -1.117262 0.889765 -0.014782 ------------------------------------------------------------------ Complex: 1-CNa Charge: 0 Multiplicity: 1 SCF Energy = -1219.28256618 Free Energy = -1219.148497 SCF Energy in THF = -1219.29143767 Energy with Large basis = -1219.41616918 Coordinates of Optimized Geometry Atom X Y Z 1 -5.735846 2.210698 2.962251 1 -5.396279 -0.844167 3.136750 1 -6.711736 0.097462 3.883663 1 -5.029733 0.297167 4.447928 6 -5.663842 0.123743 3.571356 1 -2.482889 5.656095 -1.281772 1 -3.594058 5.533919 -2.676231 1 -2.237805 4.385627 -2.494034 6 -2.996812 4.961303 -1.954117 1 -6.150479 4.409774 0.117661 1 -5.791114 5.557540 -1.206875 1 -4.925373 5.671789 0.355367 6 -5.358202 4.982612 -0.377111 1 -4.278269 2.301147 -2.864354 1 -5.434635 3.659287 -3.010026 1 -5.742925 2.315114 -1.867063 6 -4.969059 2.948312 -2.314195 15 -4.062381 3.822660 -0.975278 46 -3.136818 2.470733 0.629682 7 -2.869473 1.046815 2.316055 6 -4.023863 1.317728 2.155151 17 -6.499493 0.982710 1.111674 6 -5.440552 1.233560 2.564439 ------------------------------------------------------------------ Complex: 1-CNb Charge: 0 Multiplicity: 1 SCF Energy = -1219.28330161 Free Energy = -1219.150631 SCF Energy in THF = -1219.29254907 Energy with Large basis = -1219.41695983 Coordinates of Optimized Geometry Atom X Y Z 1 -2.267783 1.366050 3.476222 1 -3.194411 2.126499 4.793080 1 -3.007103 2.964505 3.222821 6 -3.135859 1.990404 3.709598 1 -5.286428 1.952456 3.436047 6 -4.408402 1.340232 3.202566 17 -4.677505 -0.243208 4.057833 6 -4.389600 1.107985 1.752330 7 -4.419093 0.549714 0.702433 46 -4.191493 2.721488 0.317490 15 -3.969778 4.998265 0.308525 6 -4.424421 5.912183 -1.222499 1 -5.471115 5.711439 -1.473141 1 -4.284719 6.993524 -1.091560 1 -3.803553 5.568231 -2.056184 6 -4.960710 5.905890 1.565774 1 -4.686163 5.553961 2.566900 1 -4.788932 6.989084 1.504568 1 -6.024786 5.697768 1.413543 6 -2.293193 5.681493 0.637702 1 -1.593282 5.322420 -0.123771 1 -2.302788 6.779785 0.633428 1 -1.940355 5.328497 1.613109 ------------------------------------------------------------------ Complex: 1-N Charge: 0 Multiplicity: 1 SCF Energy = -1219.28347151 Free Energy = -1219.151930 SCF Energy in THF = -1219.29257342 Energy with Large basis = -1219.41840959 Coordinates of Optimized Geometry Atom X Y Z 6 -2.225217 -0.417655 0.836173 1 -3.225750 -0.747310 1.138081 6 -1.478299 0.209755 1.998493 1 -1.407001 -0.506422 2.821604 1 -2.012282 1.101133 2.345375 1 -0.469094 0.500919 1.693240 17 -1.373669 -1.919060 0.276178 6 -2.358859 0.500399 -0.284427 7 -2.471021 1.265439 -1.150181 46 -2.680438 2.637837 -2.666969 15 -2.911012 4.152180 -4.339687 6 -3.620423 3.554113 -5.930854 1 -2.992551 2.750940 -6.330462 1 -3.685553 4.366238 -6.668221 1 -4.620258 3.144572 -5.752988 6 -3.986122 5.613962 -4.022675 1 -4.025177 6.276538 -4.898443 1 -3.599275 6.171460 -3.163257 1 -4.998543 5.275764 -3.778455 6 -1.384479 4.985466 -4.946653 1 -0.907308 5.520230 -4.118794 1 -1.612010 5.694340 -5.754878 1 -0.679567 4.231930 -5.313097 ------------------------------------------------------------------ Complex: 2-cis-Cl Charge: 0 Multiplicity: 1 SCF Energy = -1219.30298915 Free Energy = -1219.167744 SCF Energy in THF = -1219.32392187 Energy with Large basis = -1219.43584809 Coordinates of Optimized Geometry Atom X Y Z 1 -1.630598 1.705666 2.518267 1 -0.779036 5.321709 0.028350 1 -1.782802 6.537608 -0.814349 1 -1.667510 4.869336 -1.449953 6 -1.701706 5.478203 -0.540907 1 -4.105956 6.096123 2.394625 1 -3.237880 7.246195 1.338371 1 -2.322428 6.169378 2.424245 6 -3.208158 6.244816 1.785504 1 -4.583705 4.784009 -1.483197 1 -4.497896 6.470825 -0.908791 1 -5.501189 5.272868 -0.042478 6 -4.566688 5.421972 -0.593164 15 -3.137897 4.977439 0.468995 46 -3.333751 2.737249 1.010276 7 -0.139459 4.487511 2.250339 6 -0.973382 3.685146 2.399542 17 -3.799664 0.484747 1.324123 6 -2.022992 2.724856 2.609609 1 -3.589484 2.175626 3.974642 1 -2.139886 2.851712 4.754523 1 -3.276162 3.928093 3.922476 6 -2.810202 2.937258 3.886661 ------------------------------------------------------------------ Complex: 2-cis-CN(ret) Charge: 0 Multiplicity: 1 SCF Energy = -1219.30112223 Free Energy = -1219.167162 SCF Energy in THF = -1219.31319508 Energy with Large basis = -1219.43498102 Coordinates of Optimized Geometry Atom X Y Z 1 -4.805403 0.513041 1.948967 1 -1.263771 5.522709 1.519641 1 -1.582994 6.527277 0.071520 1 -1.293571 4.766323 -0.079001 6 -1.748444 5.547930 0.538190 1 -5.254049 6.547820 1.750630 1 -3.932303 7.582226 1.113301 1 -3.725882 6.683248 2.646520 6 -4.168948 6.652585 1.646018 1 -3.811907 4.659691 -1.612369 1 -3.971029 6.420310 -1.335783 1 -5.304497 5.302028 -0.894848 6 -4.217463 5.425548 -0.943654 15 -3.534140 5.202774 0.735156 46 -4.092020 3.165166 1.714439 7 -2.056219 2.111624 2.201992 6 -3.021891 1.484968 2.521325 17 -6.365652 3.688156 1.506851 6 -4.389570 1.212544 2.676706 1 -6.103419 1.557538 3.884945 1 -5.033101 0.293334 4.526420 1 -4.579956 2.007257 4.673438 6 -5.056050 1.268021 4.021393 ------------------------------------------------------------------ Complex: 2-CN(+) Charge: 1 Multiplicity: 1 SCF Energy = -758.850902045 Free Energy = -758.715118 SCF Energy in THF = -758.930752044 Energy with Large basis = -758.954449206 Coordinates of Optimized Geometry Atom X Y Z 1 3.365945 -2.411215 -2.876756 1 3.356511 -5.237494 -2.786638 1 2.728606 -6.570651 -1.790452 1 1.805333 -5.051066 -1.930757 6 2.810528 -5.479690 -1.869114 1 5.824477 -5.423286 0.548598 1 5.139899 -6.759570 -0.416315 1 5.906722 -5.368210 -1.225527 6 5.291196 -5.673838 -0.373618 1 1.739219 -5.082196 1.031836 1 2.718554 -6.571842 0.965262 1 3.256235 -5.194256 1.958642 6 2.759977 -5.476761 1.024777 15 3.680102 -4.829012 -0.408935 46 3.829923 -2.541714 -0.266977 7 4.080775 -0.040418 -0.850914 6 4.193572 -0.868602 -1.679574 6 4.253928 -2.163062 -2.286926 1 5.779697 -2.148119 -3.777050 1 5.513344 -3.727838 -3.045451 1 6.394744 -2.461154 -2.143750 6 5.563129 -2.656515 -2.826967 ------------------------------------------------------------------ Complex: 2-tran-CN(ret) Charge: 0 Multiplicity: 1 SCF Energy = -1219.30315470 Free Energy = -1219.169643 SCF Energy in THF = -1219.32383567 Energy with Large basis = -1219.43739519 Coordinates of Optimized Geometry Atom X Y Z 1 -1.404708 3.295408 2.990025 1 -1.196793 5.690699 1.354609 1 -1.630999 6.135651 -0.318597 1 -1.301979 4.434669 0.098919 6 -1.740825 5.370238 0.460008 1 -5.146369 6.816281 1.408756 1 -3.807155 7.509947 0.419742 1 -3.581976 7.179255 2.166033 6 -4.064603 6.835125 1.245949 1 -3.914294 3.767100 -1.085891 1 -4.047336 5.508527 -1.485305 1 -5.364113 4.672273 -0.590428 6 -4.281424 4.739123 -0.738727 15 -3.511130 5.143496 0.861284 46 -4.070303 3.640040 2.438396 7 -3.921100 1.788140 4.322776 6 -3.003360 2.069966 3.636455 17 -6.290654 4.464873 2.334372 6 -2.201211 2.647456 2.613567 1 -1.468697 2.343512 0.605988 1 -0.993040 1.069149 1.733797 1 -2.659735 1.140788 1.129978 6 -1.811285 1.749207 1.461000 ------------------------------------------------------------------ Complex: TS12-Cl-I Charge: 0 Multiplicity: 1 SCF Energy = -1219.24325551 Free Energy = -1219.113498 SCF Energy in THF = -1219.25350140 Energy with Large basis = -1219.37886776 Coordinates of Optimized Geometry Atom X Y Z 46 0.192194 1.839870 -2.460680 15 2.165080 2.309452 -3.598124 6 -1.450407 0.773356 -1.325293 6 -2.469336 0.156114 -2.133517 6 3.394677 0.956980 -3.807532 1 2.932304 0.119146 -4.339503 1 3.720474 0.598986 -2.825431 1 4.269398 1.304740 -4.373087 6 1.961854 2.875031 -5.334387 1 1.448881 2.101550 -5.915006 1 2.934964 3.090110 -5.795585 1 1.343512 3.778221 -5.353411 6 3.221763 3.644328 -2.906039 1 4.109686 3.807557 -3.531255 1 3.537855 3.376409 -1.892671 1 2.644417 4.572615 -2.847287 17 -1.905472 2.846183 -1.754647 1 -0.459892 0.266175 -1.549510 7 -3.279000 -0.400510 -2.757035 6 -1.696500 0.772784 0.160077 1 -2.680818 1.179528 0.406469 1 -0.926354 1.367435 0.660131 1 -1.631384 -0.258998 0.530616 ------------------------------------------------------------------ Complex: TS12-CNa-I Charge: 0 Multiplicity: 1 SCF Energy = -1219.24796522 Free Energy = -1219.116419 SCF Energy in THF = -1219.25848876 Energy with Large basis = -1219.38193449 Coordinates of Optimized Geometry Atom X Y Z 1 -6.777320 0.391611 2.481588 1 -6.960457 1.191637 4.061915 1 -5.829687 -0.181236 3.870022 6 -6.250165 0.710657 3.385951 1 -4.672214 2.190115 3.864258 6 -5.129920 1.645267 3.040108 17 -6.296520 3.413388 2.473833 6 -4.166788 1.127836 2.126790 7 -3.368909 0.661457 1.377550 46 -4.696732 2.583921 0.642257 15 -4.727732 3.780914 -1.339036 6 -5.203404 2.908530 -2.885235 1 -6.190241 2.451531 -2.758936 1 -5.231944 3.601280 -3.736962 1 -4.482929 2.110380 -3.091043 6 -5.927119 5.173233 -1.319551 1 -5.676742 5.852603 -0.497280 1 -5.922221 5.728174 -2.267130 1 -6.932533 4.780512 -1.131711 6 -3.186651 4.631987 -1.866770 1 -2.400038 3.890234 -2.038580 1 -3.349203 5.209957 -2.786361 1 -2.850571 5.305634 -1.071838 ------------------------------------------------------------------ Complex: TS12-CNb-SN2 Charge: 0 Multiplicity: 1 SCF Energy = -1219.24109920 Free Energy = -1219.110523 SCF Energy in THF = -1219.26443629 Energy with Large basis = -1219.37451636 Coordinates of Optimized Geometry Atom X Y Z 6 6.203420 -2.294247 -2.288158 1 6.734350 -1.394094 -1.967053 1 6.240006 -3.021201 -1.468904 1 6.716225 -2.716015 -3.155423 6 4.786731 -1.969288 -2.654468 17 5.307819 -0.598487 -4.621086 6 4.064582 -0.959379 -1.989576 7 3.434040 -0.205448 -1.330442 46 3.343024 -2.545452 -0.707923 15 3.391929 -4.835423 -0.523026 6 3.011545 -5.546292 1.125951 1 3.736325 -5.183990 1.861839 1 3.046966 -6.642967 1.092414 1 2.013431 -5.229322 1.444655 6 4.978202 -5.662166 -0.933506 1 5.262109 -5.426894 -1.965697 1 4.886513 -6.750969 -0.829122 1 5.770614 -5.304922 -0.267019 6 2.217162 -5.734921 -1.607891 1 1.193178 -5.417118 -1.387732 1 2.300275 -6.819666 -1.461273 1 2.428303 -5.495510 -2.655456 1 4.233486 -2.581224 -3.358796 ------------------------------------------------------------------ Complex: 2-chloropropanenitrile Charge: 0 Multiplicity: 1 SCF Energy = -631.500175942 Free Energy = -631.464508 SCF Energy in THF = -631.506874993 Energy with Large basis = -631.574591489 Coordinates of Optimized Geometry Atom X Y Z 6 -0.971631 -0.998124 1.655516 17 -1.236894 -1.969950 3.160031 6 -0.192649 -1.790823 0.710107 7 0.435271 -2.388034 -0.062651 6 -0.291923 0.316793 1.986132 1 -0.155548 0.904173 1.071479 1 -0.907456 0.886819 2.687216 1 0.687937 0.138566 2.438609 1 -1.968890 -0.834878 1.232373 ------------------------------------------------------------------ Complex: Cl- Charge: -1 Multiplicity: 1 SCF Energy = -460.233536390 Free Energy = -460.248559 SCF Energy in THF = -460.330857564 Energy with Large basis = -460.261799133 ------------------------------------------------------------------ Complex: PdPMe3 Charge: 0 Multiplicity: 1 SCF Energy = -587.748463054 Free Energy = -587.668912 SCF Energy in THF = -587.755104779 Energy with Large basis = -587.808089950 Coordinates of Optimized Geometry Atom X Y Z 46 0.626422 -0.272373 -0.804458 15 0.338660 1.940832 -0.850787 6 -0.997183 2.598682 -1.934525 1 -1.958899 2.175086 -1.627347 1 -1.048100 3.695151 -1.878184 1 -0.809284 2.297512 -2.970245 6 -0.076331 2.774993 0.737891 1 0.719741 2.590538 1.466598 1 -0.195594 3.858359 0.596139 1 -1.005924 2.357479 1.138249 6 1.760833 2.969629 -1.408569 1 2.045274 2.680020 -2.425415 1 1.505606 4.038566 -1.392828 1 2.619595 2.792680 -0.752820 ------------------------------------------------------------------ Complex: THF-1-CNb Charge: 0 Multiplicity: 1 SCF Energy = -1219.29329264 Free Energy = -1219.159456 SCF Energy in THF = -1219.29329264 Energy with Large basis = -1219.42623169 Coordinates of Optimized Geometry Atom X Y Z 1 -1.974463 -0.688406 1.363021 1 -1.150356 0.025618 3.609151 1 -0.110658 0.686839 2.319631 1 0.437737 -0.710933 3.274426 6 -0.435979 -0.230974 2.822574 1 1.191890 2.929498 1.195326 1 1.107189 4.218526 -0.040228 1 2.429908 3.016123 -0.073109 6 1.366900 3.167306 0.140483 1 -2.054346 2.158550 -1.219620 1 -1.415134 3.736973 -0.670933 1 -1.603202 2.383255 0.482587 6 -1.341624 2.648488 -0.548057 1 1.677763 2.619596 -2.890572 1 0.440443 3.867075 -2.566912 1 -0.019185 2.309241 -3.312302 6 0.641046 2.787922 -2.581853 15 0.357720 2.056869 -0.919703 46 0.655162 -0.216224 -0.655917 7 0.478989 -2.320943 0.082580 6 -0.173229 -1.553398 0.730494 17 -1.706959 -2.653788 2.653541 6 -1.088932 -1.151245 1.811554 ------------------------------------------------------------------ Complex: THF-TS12-CNb-SN2 Charge: 0 Multiplicity: 1 SCF Energy = -1219.26590392 Free Energy = -1219.133278 SCF Energy in THF = -1219.26590392 Energy with Large basis = -1219.39897006 Coordinates of Optimized Geometry Atom X Y Z 1 4.237057 -2.624597 -3.390119 1 1.340861 -5.589099 -0.768485 1 2.414291 -6.845039 -0.087307 1 1.914590 -5.447879 0.908379 6 2.188452 -5.771401 -0.100694 1 5.003562 -5.268265 -2.653151 1 4.123361 -6.727929 -2.129191 1 3.267158 -5.426702 -3.006338 6 4.047962 -5.642446 -2.269990 1 4.777077 -5.107422 1.449818 1 5.044579 -6.517087 0.383473 1 5.941185 -4.997877 0.112351 6 4.980223 -5.422382 0.421638 15 3.645288 -4.826249 -0.681196 46 3.340124 -2.540069 -0.741174 7 3.402604 -0.214466 -1.416722 6 4.044877 -0.975349 -2.056947 17 5.295045 -0.654856 -4.688890 6 4.780461 -1.991401 -2.697437 1 6.722281 -2.720018 -3.176554 1 6.239371 -3.008528 -1.489268 1 6.716720 -1.381976 -2.006127 6 6.198958 -2.292899 -2.318251 ------------------------------------------------------------------ Complex: THF-2-chloropropanenitrile Charge: 0 Multiplicity: 1 SCF Energy = -631.506922759 Free Energy = -631.471295 SCF Energy in THF = -631.506922759 Energy with Large basis = -631.581107466 Coordinates of Optimized Geometry Atom X Y Z 1 -1.968336 -0.833362 1.231113 1 0.689074 0.149516 2.436041 1 -0.913249 0.887770 2.684696 1 -0.164582 0.911926 1.071472 6 -0.292270 0.322402 1.985383 7 0.435347 -2.403739 -0.050660 6 -0.191545 -1.790045 0.710129 17 -1.223786 -1.981515 3.152111 6 -0.969913 -0.991230 1.651465 ------------------------------------------------------------------ Complex: THF-Cl Charge: -1 Multiplicity: 1 SCF Energy = -460.330857564 Free Energy = -460.345880 SCF Energy in THF = -460.330857564 Energy with Large basis = -460.359620929 ------------------------------------------------------------------ Complex: THF-2-CN(+) Charge: 1 Multiplicity: 1 SCF Energy = -758.935119405 Free Energy = -758.798666 SCF Energy in THF = -758.935119404 Energy with Large basis = -759.038796779 Coordinates of Optimized Geometry Atom X Y Z 1 -1.105680 0.445752 0.743808 1 0.951125 -1.169521 2.398468 1 -0.736608 -0.912556 2.857925 1 0.363797 0.475095 2.759795 6 0.104751 -0.482124 2.297474 1 2.490639 3.382143 -0.948735 1 1.163876 4.108566 -1.897761 1 1.979625 2.632623 -2.484923 6 1.634437 3.165247 -1.594177 1 -0.939329 2.691886 1.253140 1 -0.505214 4.136401 0.306308 1 0.705409 3.366147 1.372306 6 -0.134596 3.180683 0.696129 1 -0.683841 1.439726 -2.713448 1 -1.381379 2.958951 -2.078482 1 -1.801769 1.396147 -1.330364 6 -1.000322 1.966975 -1.808713 15 0.421622 2.151611 -0.694061 46 1.447464 0.225097 -0.139337 7 -0.882950 -2.464209 -0.446497 6 -0.633276 -1.483848 0.134284 6 -0.290682 -0.277202 0.848999 ------------------------------------------------------------------ Complex: THF-2-IP Charge: 0 Multiplicity: 1 SCF Energy = -1219.28849517 Free Energy = -1219.155455 SCF Energy in THF = -1219.28849517 Energy with Large basis = -1219.42177736 Coordinates of Optimized Geometry Atom X Y Z 1 -1.379515 0.095641 0.927078 1 -0.532110 -0.985003 3.029507 1 0.442541 0.420913 2.590575 1 1.067395 -1.226664 2.295080 6 0.173161 -0.593754 2.282520 1 2.190614 2.828127 -1.476870 1 0.802809 3.853690 -1.937339 1 1.107770 2.321993 -2.802048 6 1.154836 2.820012 -1.829102 1 -0.603081 2.555723 1.594023 1 -0.074583 3.975344 0.651109 1 1.154728 2.871907 1.339433 6 0.156656 2.930959 0.894855 1 -1.720167 1.517722 -2.171160 1 -1.798678 3.164746 -1.473179 1 -2.305187 1.766698 -0.486729 6 -1.601589 2.107286 -1.257697 15 0.092871 1.950659 -0.629147 46 0.924043 -0.149272 -0.501620 7 -1.016886 -2.919376 -0.072215 6 -0.820252 -1.864015 0.388554 17 -2.983233 1.540336 2.080908 6 -0.500491 -0.567218 0.927051 ------------------------------------------------------------------ Complex: THF-PdPMe3 Charge: 0 Multiplicity: 1 SCF Energy = -587.755104779 Free Energy = -587.675628 SCF Energy in THF = -587.755104779 Energy with Large basis = -587.815263561 Coordinates of Optimized Geometry Atom X Y Z 1 2.619678 2.794507 -0.751153 1 1.499192 4.034018 -1.389339 1 2.044024 2.682302 -2.426493 6 1.760395 2.966892 -1.407752 1 -1.008176 2.361230 1.138070 1 -0.193682 3.855561 0.587703 1 0.720437 2.594553 1.467182 6 -0.076134 2.773371 0.737311 1 -0.808983 2.298976 -2.970641 1 -1.041645 3.692451 -1.873542 1 -1.960376 2.177953 -1.625265 6 -0.996461 2.596265 -1.933509 15 0.339046 1.936114 -0.850142 46 0.627503 -0.267040 -0.808730 ------------------------------------------------------------------ # Coordinates of Complexes in figure 4 (main article) ------------------------------------------------------------------ Complex: 1-CNa+Cl Charge: -1 Multiplicity: 1 SCF Energy = -1679.55966654 Free Energy = -1679.427793 SCF Energy in THF = -1679.63775132 Energy with Large basis = -1679.72249625 Coordinates of Optimized Geometry Atom X Y Z 6 1.790642 0.234539 -2.779286 1 1.556774 -0.636960 -2.156432 1 0.991262 0.341179 -3.523147 1 2.746565 0.078127 -3.290947 6 1.826706 1.476009 -1.919445 17 3.219977 1.336917 -0.731256 6 0.543228 1.680921 -1.196747 7 -0.392631 2.460557 -1.201906 46 -0.551429 0.610551 0.104505 15 0.291546 -1.323809 1.023331 6 0.449582 -1.197988 2.852823 1 1.210850 -0.449287 3.099142 1 0.719340 -2.163564 3.305371 1 -0.517437 -0.850986 3.235980 6 1.920704 -2.102973 0.609520 1 1.919345 -2.424453 -0.439407 1 2.122376 -2.975662 1.248623 1 2.720770 -1.363839 0.733182 6 -0.813051 -2.789711 0.877698 1 -1.808944 -2.473953 1.211274 1 -0.450599 -3.633124 1.483637 1 -0.879195 -3.094046 -0.173173 1 2.066694 2.371405 -2.504845 17 -2.648837 0.208546 1.553577 ------------------------------------------------------------------ Complex: 1-CNb+Cl Charge: -1 Multiplicity: 1 SCF Energy = -1679.56106566 Free Energy = -1679.429983 SCF Energy in THF = -1679.63866885 Energy with Large basis = -1679.72344580 Coordinates of Optimized Geometry Atom X Y Z 6 6.468168 -2.144171 -1.883605 1 6.706354 -1.237922 -1.316108 1 6.103972 -2.902399 -1.180250 1 7.374594 -2.503019 -2.382120 6 5.380744 -1.846183 -2.896476 17 6.042984 -0.579192 -4.086073 6 4.130958 -1.398181 -2.259037 7 3.368314 -0.485546 -2.029470 46 2.905420 -2.519838 -1.091050 15 3.298116 -4.758973 -0.739134 6 3.575644 -5.182637 1.030794 1 4.517837 -4.735183 1.368555 1 3.605021 -6.270303 1.191744 1 2.753814 -4.732140 1.600182 6 4.652133 -5.756311 -1.525666 1 4.543918 -5.718312 -2.616301 1 4.625724 -6.806715 -1.198999 1 5.628623 -5.329160 -1.265748 6 1.852959 -5.830513 -1.125396 1 0.987948 -5.395558 -0.610373 1 2.017791 -6.867835 -0.799261 1 1.660574 -5.809267 -2.203967 1 5.172201 -2.713581 -3.531426 17 0.878435 -2.793857 0.482158 ------------------------------------------------------------------ Complex: 1-H+Cl Charge: -1 Multiplicity: 1 SCF Energy = -1679.56974186 Free Energy = -1679.440068 SCF Energy in THF = -1679.63977929 Energy with Large basis = -1679.73439525 Coordinates of Optimized Geometry Atom X Y Z 17 -3.252173 -0.117006 -2.331020 1 -2.671303 1.255296 1.078673 1 -3.139533 2.105658 -0.382189 1 -4.227018 0.827755 0.289251 6 -3.188689 1.133916 0.120094 1 -1.420835 0.511433 -0.953098 7 -2.245397 -2.223766 0.446876 6 -2.343901 -1.189451 -0.077087 1 2.947689 -0.507403 -4.009630 1 3.166215 1.216737 -3.566278 1 3.191205 -0.022322 -2.300655 6 2.729724 0.261820 -3.252926 1 -0.706318 0.647831 -4.815393 1 0.732313 1.628284 -5.149404 1 0.792588 -0.147858 -5.397730 6 0.388608 0.660139 -4.768499 1 -0.657908 -1.383808 -2.789382 1 0.876765 -1.942378 -3.518728 1 0.765152 -1.623127 -1.757904 6 0.435297 -1.291207 -2.749122 15 0.906968 0.482938 -2.998899 6 -2.441303 0.116532 -0.709360 46 0.196573 1.991958 -1.533192 17 -0.659801 3.581207 0.052478 ------------------------------------------------------------------ Complex: 2-trans-CN+Cl Charge: -1 Multiplicity: 1 SCF Energy = -1679.58625513 Free Energy = -1679.455111 SCF Energy in THF = -1679.66417202 Energy with Large basis = -1679.74951496 Coordinates of Optimized Geometry Atom X Y Z 6 5.899493 -1.981153 -1.936099 1 6.388502 -1.327702 -2.672169 1 6.223746 -1.678686 -0.932681 1 6.242608 -2.997517 -2.149891 6 4.400167 -1.920940 -2.094633 17 4.544375 -4.361540 -4.450216 6 3.753657 -0.708451 -1.736860 7 3.105901 0.118968 -1.197633 46 3.162346 -2.461178 -0.454033 15 3.569525 -4.682696 -0.642589 6 3.288877 -5.565567 0.934807 1 3.996258 -5.205608 1.689039 1 3.426573 -6.643915 0.778375 1 2.278751 -5.345544 1.292961 6 5.202995 -5.291187 -1.171380 1 5.342498 -5.032168 -2.234534 1 5.218896 -6.384340 -1.065911 1 5.992316 -4.854120 -0.549900 6 2.405410 -5.450787 -1.811118 1 1.385244 -5.150069 -1.550138 1 2.501387 -6.543938 -1.763680 1 2.671199 -5.108486 -2.823607 1 4.051361 -2.405685 -3.020176 17 1.600158 -2.694486 1.355040 ------------------------------------------------------------------ Complex: TS12-Cl+Cl-I Charge: -1 Multiplicity: 1 SCF Energy = -1679.51931342 Free Energy = -1679.390400 SCF Energy in THF = -1679.59022091 Energy with Large basis = -1679.68276754 Coordinates of Optimized Geometry Atom X Y Z 17 0.266168 2.006375 -2.256230 46 0.394346 0.670624 -0.233317 6 -2.274010 0.700966 -0.237182 15 0.849902 -0.496499 1.672172 6 2.259131 0.109630 2.705902 1 3.166720 0.149273 2.093370 1 2.432963 -0.543590 3.574042 1 2.041919 1.125530 3.054030 6 -0.437189 -0.691665 2.973357 1 -0.060076 -1.297952 3.809637 1 -1.315461 -1.176939 2.531267 1 -0.742256 0.293047 3.345425 6 1.355762 -2.252799 1.437765 1 2.236729 -2.291874 0.787641 1 0.533730 -2.777391 0.938811 1 1.584441 -2.735421 2.399469 6 -3.059843 0.587904 0.943848 7 -3.718443 0.609648 1.908345 1 -1.524232 1.495791 -0.134666 6 -2.934226 0.659538 -1.572980 1 -3.346087 1.661363 -1.776845 1 -3.722867 -0.094786 -1.621690 1 -2.178697 0.468484 -2.340513 17 -1.867312 -1.694201 -0.197763 ------------------------------------------------------------------ Complex: TS12-CNa+Cl-I Charge: -1 Multiplicity: 1 SCF Energy = -1679.52933065 Free Energy = -1679.398854 SCF Energy in THF = -1679.60536009 Energy with Large basis = -1679.69192948 Coordinates of Optimized Geometry Atom X Y Z 17 1.023691 -2.485789 0.426761 1 6.067158 0.007685 -2.252622 1 2.665096 -5.888563 -0.088441 1 3.435757 -6.097981 1.518226 1 2.065484 -4.941539 1.281287 6 2.965800 -5.377828 0.833352 1 6.400506 -4.220217 -0.351384 1 5.892341 -5.698550 0.543834 1 5.341178 -5.420390 -1.136262 6 5.584089 -4.933676 -0.184118 1 3.829300 -3.005168 2.599188 1 5.036941 -4.334394 2.678066 1 5.475198 -2.741853 1.967104 6 4.674519 -3.480116 2.088066 15 4.112792 -4.002161 0.419208 46 3.193312 -2.238817 -0.768884 7 2.965440 -0.589126 -2.144420 6 4.146273 -0.868229 -2.127813 17 6.923932 -1.583880 -0.585289 6 5.508114 -0.909888 -2.406562 1 7.086619 -1.935655 -3.428427 1 5.657607 -1.541885 -4.432774 1 5.586471 -2.871927 -3.256682 6 5.996318 -1.873685 -3.438562 ------------------------------------------------------------------ Complex: TS12-CNb+Cl-SN2 Charge: -1 Multiplicity: 1 SCF Energy = -1679.54822294 Free Energy = -1679.417904 SCF Energy in THF = -1679.62487580 Energy with Large basis = -1679.71115614 Coordinates of Optimized Geometry Atom X Y Z 17 0.958358 -2.723714 0.443137 1 4.844387 -2.755086 -3.347968 1 1.635721 -5.788625 -2.189476 1 2.050742 -6.853584 -0.807149 1 1.019181 -5.391133 -0.570415 6 1.867731 -5.815785 -1.119293 1 5.635221 -5.239748 -1.417999 1 4.680669 -6.746219 -1.296562 1 4.501105 -5.669377 -2.712954 6 4.661909 -5.698400 -1.629149 1 2.865234 -4.712803 1.578220 1 3.731165 -6.233687 1.142585 1 4.617526 -4.680527 1.275650 6 3.671934 -5.148562 0.977475 15 3.321922 -4.748753 -0.780775 46 2.924005 -2.513007 -1.094284 7 3.191741 -0.345838 -1.949762 6 4.042180 -1.123572 -2.266108 17 6.314416 -0.905790 -4.285599 6 5.083320 -1.995653 -2.613421 1 7.042669 -2.726894 -2.182256 1 5.929494 -2.758772 -0.776793 1 6.624551 -1.224653 -1.346673 6 6.237063 -2.196614 -1.667459 ------------------------------------------------------------------ Complex: Cl-Pd-PMe3- Charge: -1 Multiplicity: 1 SCF Energy = -1048.03619701 Free Energy = -1047.960192 SCF Energy in THF = -1048.11686737 Energy with Large basis = -1048.12637254 Coordinates of Optimized Geometry Atom X Y Z 46 -0.925285 1.656244 -0.000138 17 -3.329708 1.653927 -0.001057 15 1.271897 1.656940 0.000226 6 2.184984 3.213144 0.446406 1 3.277954 3.078734 0.407590 1 1.889783 4.009779 -0.245883 1 1.890120 3.521468 1.455881 6 2.184949 0.492153 1.124725 1 1.890172 -0.536212 0.886774 1 3.277905 0.592998 1.027798 1 1.889731 0.693105 2.160815 6 2.184670 1.265068 -1.570837 1 1.889032 1.984416 -2.342972 1 3.277685 1.299472 -1.435525 1 1.889968 0.266788 -1.913803 ------------------------------------------------------------------ 5.3 Coordinates of complexes in figures 5 and 6 (\beta -elimination pathways) Complex: 3-BEP-cis Charge: 0 Multiplicity: 1 SCF Energy = -1219.28335952 Free Energy = -1219.152374 SCF Energy in THF = -1219.30134322 Energy with Large basis = -1219.41840682 Coordinates of Optimized Geometry Atom X Y Z 6 1.456406 -1.775108 -0.457878 6 2.438942 -0.805416 -0.464249 46 0.437224 0.206625 -0.158793 1 1.182932 -2.309750 0.450428 15 -0.916146 2.045956 0.101375 6 -0.252199 3.698189 -0.307632 6 -2.418003 1.910915 -0.920601 6 -1.523853 2.226542 1.809229 1 -0.682701 2.415796 2.483454 1 -2.008015 1.289593 2.102810 1 -2.236212 3.058896 1.869413 1 -3.080796 2.764547 -0.730678 1 -2.142423 1.888808 -1.979583 1 -2.923532 0.972723 -0.670420 1 0.618474 3.910906 0.320808 1 -1.015094 4.469900 -0.146130 1 0.066026 3.715699 -1.354840 1 2.865738 -0.451948 -1.398497 1 1.457294 1.318949 -0.608489 1 2.981611 -0.571725 0.447547 6 0.942565 -2.307337 -1.685072 7 0.556571 -2.751281 -2.689089 17 -1.444204 -1.109886 0.642031 ------------------------------------------------------------------ Complex: 2-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1219.28909860 Free Energy = -1219.155758 SCF Energy in THF = -1219.30849753 Energy with Large basis = -1219.42317676 Coordinates of Optimized Geometry Atom X Y Z 1 -5.234771 1.267283 3.603260 1 -1.228064 5.439198 1.688174 1 -1.580666 6.386918 0.218253 1 -1.197061 4.648908 0.097785 6 -1.702798 5.409364 0.701873 1 -5.251822 6.331265 1.802357 1 -3.927985 7.370634 1.177836 1 -3.755366 6.519322 2.741762 6 -4.165880 6.452221 1.729087 1 -3.670955 4.404521 -1.475931 1 -3.871702 6.165910 -1.230329 1 -5.196763 5.027078 -0.815224 6 -4.111458 5.172159 -0.831610 15 -3.481334 4.988205 0.874283 46 -4.179600 2.943256 1.849397 7 -5.608369 -0.540715 0.972638 6 -5.178901 0.204456 1.760006 17 -6.399039 3.600902 1.507859 6 -4.617846 1.101635 2.719474 1 -2.641626 2.059647 2.378967 1 -2.806696 1.185011 3.911131 1 -2.630184 0.300535 2.345696 6 -3.142685 1.108559 2.874903 ------------------------------------------------------------------ Complex: 2-cis-Cl Charge: 0 Multiplicity: 1 SCF Energy = -1219.30298915 Free Energy = -1219.167744 SCF Energy in THF = -1219.32392187 Energy with Large basis = -1219.43584809 Coordinates of Optimized Geometry Atom X Y Z 1 -1.630598 1.705666 2.518267 1 -0.779036 5.321709 0.028350 1 -1.782802 6.537608 -0.814349 1 -1.667510 4.869336 -1.449953 6 -1.701706 5.478203 -0.540907 1 -4.105956 6.096123 2.394625 1 -3.237880 7.246195 1.338371 1 -2.322428 6.169378 2.424245 6 -3.208158 6.244816 1.785504 1 -4.583705 4.784009 -1.483197 1 -4.497896 6.470825 -0.908791 1 -5.501189 5.272868 -0.042478 6 -4.566688 5.421972 -0.593164 15 -3.137897 4.977439 0.468995 46 -3.333751 2.737249 1.010276 7 -0.139459 4.487511 2.250339 6 -0.973382 3.685146 2.399542 17 -3.799664 0.484747 1.324123 6 -2.022992 2.724856 2.609609 1 -3.589484 2.175626 3.974642 1 -2.139886 2.851712 4.754523 1 -3.276162 3.928093 3.922476 6 -2.810202 2.937258 3.886661 ------------------------------------------------------------------ Complex: 2-cis-CN Charge: 0 Multiplicity: 1 SCF Energy = -1219.30112223 Free Energy = -1219.167162 SCF Energy in THF = -1219.31319508 Energy with Large basis = -1219.43498102 Coordinates of Optimized Geometry Atom X Y Z 1 -4.805403 0.513041 1.948967 1 -1.263771 5.522709 1.519641 1 -1.582994 6.527277 0.071520 1 -1.293571 4.766323 -0.079001 6 -1.748444 5.547930 0.538190 1 -5.254049 6.547820 1.750630 1 -3.932303 7.582226 1.113301 1 -3.725882 6.683248 2.646520 6 -4.168948 6.652585 1.646018 1 -3.811907 4.659691 -1.612369 1 -3.971029 6.420310 -1.335783 1 -5.304497 5.302028 -0.894848 6 -4.217463 5.425548 -0.943654 15 -3.534140 5.202774 0.735156 46 -4.092020 3.165166 1.714439 7 -2.056219 2.111624 2.201992 6 -3.021891 1.484968 2.521325 17 -6.365652 3.688156 1.506851 6 -4.389570 1.212544 2.676706 1 -6.103419 1.557538 3.884945 1 -5.033101 0.293334 4.526420 1 -4.579956 2.007257 4.673438 6 -5.056050 1.268021 4.021393 ------------------------------------------------------------------ Complex: 2H-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1127.10155841 Free Energy = -1126.964585 SCF Energy in THF = -1127.11403765 Energy with Large basis = -1127.21177187 Coordinates of Optimized Geometry Atom X Y Z 1 1.041793 -2.146146 -1.188022 17 -1.696825 -1.175411 0.413983 1 3.217879 -0.413418 0.082803 1 1.920965 0.595840 -0.556796 1 2.777614 -0.471571 -1.668469 15 -1.071036 2.104004 0.150224 1 1.487697 -2.087629 0.584702 46 0.213323 0.103760 -0.110172 6 2.402930 -0.493779 -0.641592 6 1.417295 -1.546468 -0.358854 6 -1.830557 2.210245 1.813819 1 -1.050965 2.340437 2.571650 1 -2.538224 3.047166 1.871571 1 -2.350570 1.266637 2.011981 6 -2.537970 2.117504 -0.946796 1 -3.200191 2.959889 -0.709242 1 -2.220639 2.188071 -1.992412 1 -3.073100 1.171247 -0.811495 6 -0.400375 3.801399 -0.078916 1 0.423973 3.974182 0.621026 1 -0.015329 3.915398 -1.097766 1 -1.178161 4.556431 0.094091 ------------------------------------------------------------------ Complex: 2-trans-alpha Charge: 0 Multiplicity: 1 SCF Energy = -1219.30236762 Free Energy = -1219.166729 SCF Energy in THF = -1219.32508366 Energy with Large basis = -1219.43578458 Coordinates of Optimized Geometry Atom X Y Z 1 -1.729366 1.805606 2.546203 1 -0.831304 5.192637 -0.089940 1 -1.810840 6.477152 -0.862454 1 -1.826627 4.810008 -1.527800 6 -1.769664 5.409190 -0.613220 1 -3.950564 5.990435 2.516476 1 -3.111121 7.154825 1.459199 1 -2.160078 5.995260 2.423450 6 -3.087139 6.132871 1.858559 1 -4.728594 4.936408 -1.381644 1 -4.611208 6.576217 -0.636232 1 -5.554232 5.268219 0.148583 6 -4.663630 5.496795 -0.444567 15 -3.171891 4.970564 0.456395 46 -3.160472 2.759892 0.809807 7 -0.036762 4.463051 2.341474 6 -0.924834 3.715090 2.470117 17 -4.297538 2.197630 -1.174539 6 -2.070481 2.855499 2.586147 1 -3.798296 2.471590 3.827178 1 -2.349148 2.920462 4.745547 1 -3.256083 4.157709 3.866085 6 -2.914166 3.117647 3.823550 ------------------------------------------------------------------ Complex: 2-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -1219.30704786 Free Energy = -1219.172562 SCF Energy in THF = -1219.32616193 Energy with Large basis = -1219.44055991 Coordinates of Optimized Geometry Atom X Y Z 1 -1.187876 2.343009 1.407433 1 -1.094406 5.599666 1.365198 1 -1.659077 6.608507 0.003216 1 -1.199069 4.905394 -0.275307 6 -1.667329 5.598284 0.431492 1 -5.100520 6.166869 2.054778 1 -3.916160 7.362739 1.422967 1 -3.499571 6.328386 2.824102 6 -4.040291 6.369242 1.872150 1 -3.849258 4.634541 -1.573086 1 -4.106929 6.361001 -1.173292 1 -5.309559 5.111783 -0.681464 6 -4.246792 5.329258 -0.826811 15 -3.387741 5.086740 0.759137 46 -3.745769 3.063518 1.674286 7 -0.850384 4.411281 3.782700 6 -1.284098 3.550140 3.123933 17 -6.081108 3.225006 1.287455 6 -1.837672 2.548775 2.262928 1 -3.584483 1.280413 2.705329 1 -2.081111 0.397876 2.511070 1 -2.395610 1.347654 4.001856 6 -2.466966 1.339736 2.910717 ------------------------------------------------------------------ Complex: 2-trans-CN Charge: 0 Multiplicity: 1 SCF Energy = -1219.30315470 Free Energy = -1219.169643 SCF Energy in THF = -1219.32383567 Energy with Large basis = -1219.43739519 Coordinates of Optimized Geometry Atom X Y Z 1 -1.404708 3.295408 2.990025 1 -1.196793 5.690699 1.354609 1 -1.630999 6.135651 -0.318597 1 -1.301979 4.434669 0.098919 6 -1.740825 5.370238 0.460008 1 -5.146369 6.816281 1.408756 1 -3.807155 7.509947 0.419742 1 -3.581976 7.179255 2.166033 6 -4.064603 6.835125 1.245949 1 -3.914294 3.767100 -1.085891 1 -4.047336 5.508527 -1.485305 1 -5.364113 4.672273 -0.590428 6 -4.281424 4.739123 -0.738727 15 -3.511130 5.143496 0.861284 46 -4.070303 3.640040 2.438396 7 -3.921100 1.788140 4.322776 6 -3.003360 2.069966 3.636455 17 -6.290654 4.464873 2.334372 6 -2.201211 2.647456 2.613567 1 -1.468697 2.343512 0.605988 1 -0.993040 1.069149 1.733797 1 -2.659735 1.140788 1.129978 6 -1.811285 1.749207 1.461000 ------------------------------------------------------------------ Complex: 2H-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -1127.11278933 Free Energy = -1126.974875 SCF Energy in THF = -1127.12895008 Energy with Large basis = -1127.22267577 Coordinates of Optimized Geometry Atom X Y Z 17 0.620796 -0.491308 -0.664247 1 -2.531141 -1.582860 0.049192 1 -4.203759 -1.597361 -0.469160 1 -3.778354 -1.675127 1.275304 6 -3.573626 -1.179560 0.321655 1 -4.188550 0.822678 -0.372011 1 -3.763142 0.744188 1.385542 6 -3.596471 0.314820 0.394008 15 -1.029091 2.346933 -0.134775 46 -1.620381 0.179844 -0.090848 6 -2.286243 3.625072 0.230744 1 -2.688332 3.470394 1.237590 1 -1.846976 4.628783 0.168002 1 -3.110894 3.547624 -0.485714 6 0.323803 2.713095 1.031813 1 1.148489 2.025195 0.816576 1 0.655736 3.753415 0.921642 1 -0.013660 2.541883 2.058761 6 -0.355951 2.841537 -1.755734 1 0.012300 3.874835 -1.720488 1 0.460120 2.154612 -2.004131 1 -1.131111 2.753633 -2.523343 ------------------------------------------------------------------ Complex: TS23-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1219.27866343 Free Energy = -1219.147830 SCF Energy in THF = -1219.29802683 Energy with Large basis = -1219.41354176 Coordinates of Optimized Geometry Atom X Y Z 17 -1.649698 -1.073233 0.587387 7 0.591812 -2.945492 -2.482538 6 0.967898 -2.357360 -1.550385 1 3.023241 -0.270360 0.185643 1 1.565025 0.983804 -0.568852 1 2.682665 -0.312422 -1.620374 1 0.123237 3.722534 -1.259254 1 -0.948408 4.513949 -0.068719 1 0.633264 3.854038 0.436367 1 -3.043985 1.147998 -0.716572 1 -2.181576 2.050937 -1.981165 1 -3.099020 2.945045 -0.730607 1 -2.322990 3.143699 1.870991 1 -2.202167 1.363069 2.085002 1 -0.831785 2.405729 2.529973 6 -1.655527 2.274289 1.821218 6 -2.478822 2.061635 -0.927762 6 -0.227802 3.700906 -0.222391 15 -0.994495 2.076875 0.132396 1 1.433806 -2.157178 0.535964 46 0.276522 0.140995 -0.129358 6 2.334629 -0.535074 -0.613423 6 1.469811 -1.637992 -0.420762 ------------------------------------------------------------------ Complex: TS23-cis-2H-beta Charge: 0 Multiplicity: 1 SCF Energy = -1127.09438350 Free Energy = -1126.960032 SCF Energy in THF = -1219.29802683 Energy with Large basis = -1219.41354176 Coordinates of Optimized Geometry Atom X Y Z 1 -1.099038 4.528646 0.077594 1 0.047142 3.838033 -1.106362 1 0.484156 3.896215 0.612379 6 -0.344798 3.748724 -0.087770 1 -3.057663 1.150324 -0.819269 1 -2.183588 2.149375 -2.001464 1 -3.167946 2.942636 -0.734315 6 -2.513864 2.090651 -0.959341 1 -2.339867 1.245868 2.010740 1 -2.506825 3.030550 1.874585 1 -1.025181 2.304463 2.568290 6 -1.810472 2.184479 1.814970 6 1.468259 -1.584833 -0.370731 6 2.336673 -0.509589 -0.628079 46 0.254828 0.163066 -0.119559 1 1.471251 -2.080578 0.598034 15 -1.062058 2.077794 0.150943 1 2.626084 -0.291255 -1.655015 1 1.602355 0.953400 -0.490397 1 3.078336 -0.231830 0.119477 17 -1.686682 -1.143074 0.419054 1 1.015228 -2.140056 -1.189722 ------------------------------------------------------------------ Complex: TS23-trans-2H-beta Charge: 0 Multiplicity: 1 SCF Energy = -1127.08751031 Free Energy = -1126.952726 SCF Energy in THF = -1219.29802683 Energy with Large basis = -1219.41354176 Coordinates of Optimized Geometry Atom X Y Z 1 -1.183098 2.720825 -2.509941 1 0.401453 2.090610 -2.009152 1 -0.017441 3.810317 -1.699394 6 -0.403411 2.784141 -1.743789 1 -0.062085 2.510647 2.067594 1 0.621171 3.690461 0.908304 1 1.099147 1.959366 0.840127 6 0.277628 2.656328 1.036929 1 -3.125562 3.562908 -0.480724 1 -1.821517 4.593503 0.164015 1 -2.704398 3.482764 1.243474 6 -2.296707 3.606890 0.234270 46 -1.685025 -0.053150 -0.084026 15 -1.082634 2.275394 -0.124130 6 -3.727471 0.384891 0.425118 1 -3.741331 0.873054 1.398771 1 -4.172338 0.948223 -0.394201 6 -3.616639 -1.006710 0.339828 1 -3.552372 -1.607174 1.244133 1 -3.982325 -1.532096 -0.539181 1 -1.836545 -1.628499 -0.118537 17 0.583349 -0.473941 -0.649691 ------------------------------------------------------------------ 5.4 Coordinates of Complexes in figure 6 (Transmetalation pathways) ------------------------------------------------------------------ Complex: 4-F Charge: -1 Multiplicity: 1 SCF Energy = -1319.22511424 Free Energy = -1319.089502 SCF Energy in THF = -1319.30719292 Energy with Large basis = -1319.38651894 Coordinates of Optimized Geometry Atom X Y Z 9 -1.551179 -2.253324 0.723595 17 1.695163 -2.036758 1.013035 1 1.413420 3.469891 0.181194 1 -0.021507 3.055407 1.159467 1 -0.084640 2.906396 -0.616479 6 0.554686 2.790723 0.265280 1 1.557731 0.936861 -1.977620 1 2.695312 -0.075790 -1.049711 1 2.944546 1.707364 -1.136255 6 2.200518 0.900483 -1.090552 1 2.857039 0.241614 1.882003 1 1.822323 1.438258 2.691959 1 3.082573 2.003737 1.548485 6 2.356360 1.207962 1.763525 7 -1.567926 1.446261 -2.296252 6 -1.764265 1.020184 -1.223242 15 1.145902 1.052000 0.396223 1 -3.415165 -0.576787 1.281582 1 -3.318310 -1.102904 -0.381597 1 -4.149666 0.439714 0.001574 6 -3.300269 -0.215380 0.256041 1 -1.935243 1.384596 0.800360 6 -1.980594 0.526992 0.112811 46 -0.311130 -0.669795 0.572401 ------------------------------------------------------------------ Complex: 4-FB-Ph Charge: 0 Multiplicity: 1 SCF Energy = -1266.98059061 Free Energy = -1266.729202 SCF Energy in THF = -1267.00180883 Energy with Large basis = -1267.21438144 Coordinates of Optimized Geometry Atom X Y Z 1 3.675803 3.163757 0.446383 1 3.092888 2.369948 -1.834337 1 3.046159 1.809962 2.431420 6 3.155167 2.216237 0.316840 1 1.960185 0.165974 -2.127283 6 2.829417 1.768185 -0.965509 1 1.958416 -0.403724 2.121722 6 2.804871 1.455149 1.431077 6 2.191720 0.541037 -1.129896 6 2.175171 0.223386 1.256165 6 1.883863 -0.286526 -0.028372 9 0.303247 -2.071953 0.705384 46 -0.523173 -0.117641 0.190338 15 -1.208613 1.992724 -0.265246 5 1.504563 -1.882543 -0.213687 8 2.475684 -2.783044 0.318613 1 3.265167 -2.807734 -0.225310 6 -2.915323 2.508859 0.145299 6 -1.040448 2.395039 -2.033868 6 -0.216636 3.248932 0.606392 8 1.086839 -2.097453 -1.566127 1 1.007712 -3.038925 -1.742891 1 -3.022497 3.574999 -0.089220 1 -3.649260 1.946993 -0.439897 1 -3.106187 2.361481 1.213531 1 -1.363557 3.427211 -2.218278 1 0.006458 2.275786 -2.331232 1 -1.660666 1.706595 -2.619587 1 -0.545733 4.251293 0.304828 1 -0.341854 3.131795 1.687751 1 0.843482 3.124163 0.364815 6 -2.512578 -0.755838 0.153654 1 -3.054989 -0.180369 0.913958 6 -2.513403 -2.244090 0.446953 1 -3.546047 -2.621496 0.431227 1 -1.932060 -2.797033 -0.296745 1 -2.082146 -2.450134 1.429664 6 -3.024663 -0.436443 -1.155101 7 -3.432158 -0.135935 -2.206941 ------------------------------------------------------------------ Complex: 4A-FB Charge: -1 Multiplicity: 1 SCF Energy = -1727.28163992 Free Energy = -1727.034508 SCF Energy in THF = -1727.35715412 Energy with Large basis = -1727.54636747 Coordinates of Optimized Geometry Atom X Y Z 1 -3.064586 -6.954446 4.662891 1 -2.263589 -5.089314 6.102953 1 -2.097730 -7.245777 2.386734 6 -2.301082 -6.267618 4.298568 1 -0.519862 -3.542136 5.272170 6 -1.853469 -5.221731 5.101380 1 -0.359310 -5.675667 1.566541 6 -1.756967 -6.428431 3.022624 6 -0.874845 -4.346214 4.624332 6 -0.782299 -5.547018 2.562797 6 -0.317623 -4.480477 3.347233 1 0.129326 -1.850038 3.702703 8 0.979681 -2.237932 3.482318 1 2.592365 -3.521889 1.966285 8 2.019025 -4.129886 2.453627 5 0.813432 -3.481215 2.769181 9 0.167193 -3.020105 1.343636 17 2.964641 -1.693232 0.250739 1 0.779356 3.436582 0.385743 1 0.072640 2.548627 1.762749 1 -0.690061 2.449340 0.150553 6 0.263073 2.515015 0.684301 1 0.689310 1.102745 -2.034797 1 2.356919 0.507449 -1.806222 1 2.014897 2.273225 -1.725226 6 1.631893 1.268980 -1.500553 1 3.667864 0.834622 0.810647 1 2.775121 1.542767 2.168531 1 3.186475 2.575713 0.758828 6 2.900153 1.565624 1.080860 7 -2.087842 0.621249 -1.168610 6 -1.756996 0.136649 -0.156182 15 1.328958 1.073314 0.287642 1 -1.883275 -2.018311 2.478374 1 -2.173260 -2.416748 0.799094 1 -3.256392 -1.268541 1.627810 6 -2.211250 -1.597797 1.523064 1 -1.320130 0.361804 1.854267 6 -1.325749 -0.433665 1.095067 46 0.680616 -1.011247 0.812657 ------------------------------------------------------------------ Complex: 4B-FB Charge: -1 Multiplicity: 1 SCF Energy = -1727.29357596 Free Energy = -1727.043072 SCF Energy in THF = -1727.36472337 Energy with Large basis = -1727.55732351 Coordinates of Optimized Geometry Atom X Y Z 1 1.204973 1.899661 5.218801 1 3.020063 0.728570 3.981208 1 -0.974175 0.745703 5.573868 6 1.038797 0.901087 4.814680 1 2.630942 -1.534686 3.049355 6 2.050775 0.244304 4.114454 1 -1.330500 -1.536117 4.671509 6 -0.180948 0.252400 5.011496 6 1.831228 -1.033507 3.597510 6 -0.380565 -1.029127 4.498840 6 0.605484 -1.697926 3.758731 1 1.860263 -3.655464 1.956706 8 1.437732 -3.968047 2.768268 1 -0.673502 -4.765116 3.531377 8 -0.690372 -3.850189 3.824459 5 0.319941 -3.157411 3.104341 9 -0.336543 -2.776430 1.656650 17 2.384594 -2.213502 -0.020339 1 1.547483 3.330813 0.541737 1 0.950188 2.431496 1.969877 1 -0.143814 2.760271 0.593404 6 0.885071 2.522843 0.878693 1 0.310823 1.364709 -1.974777 1 1.795277 0.389717 -2.183680 1 1.916717 2.164981 -1.931676 6 1.359155 1.255151 -1.673081 1 3.696694 0.117803 0.021350 1 3.340223 0.860805 1.592326 1 3.650998 1.919199 0.175323 6 3.213229 0.968994 0.509156 7 -2.043145 1.515493 -0.803649 6 -1.753157 0.849756 0.114381 15 1.426795 0.942222 0.123337 1 -2.173237 -1.597111 2.423847 1 -2.667170 -1.643688 0.736430 1 -3.406787 -0.446950 1.826500 6 -2.471044 -0.971715 1.579178 1 -1.131895 0.672674 2.097349 6 -1.376466 0.031725 1.237121 46 0.419794 -0.964544 0.762470 ------------------------------------------------------------------ Complex: 5-trans-FB Charge: 0 Multiplicity: 1 SCF Energy = -1266.98379277 Free Energy = -1266.735188 SCF Energy in THF = -1267.00257581 Energy with Large basis = -1267.22119167 Coordinates of Optimized Geometry Atom X Y Z 7 -3.539304 -0.253524 -1.988200 6 -3.072689 -0.685695 -1.004142 1 -1.821724 -2.967732 1.193343 1 -1.732908 -3.055261 -0.571044 1 -3.303914 -3.157785 0.238342 6 -2.321767 -2.663051 0.267887 1 -2.980474 -0.739121 1.064131 6 -2.441034 -1.143540 0.197055 1 0.991216 3.060138 0.102216 1 0.073429 2.980009 1.617591 1 -0.460477 4.091992 0.321359 1 -1.835665 1.502347 -2.440070 1 -0.137183 2.073303 -2.387363 1 -1.475354 3.224576 -2.093013 1 -2.785044 2.085531 1.521110 1 -3.491300 1.661034 -0.064267 1 -2.909168 3.321391 0.235042 1 2.134169 -2.700951 -2.033292 8 1.403808 -2.680030 -1.411647 6 -0.013127 3.112642 0.534116 6 -1.134753 2.190871 -1.951746 6 -2.727357 2.259185 0.441807 1 4.152397 1.097193 2.174219 1 1.757917 0.514667 2.238227 1 1.696379 0.316880 -2.063885 1 4.091981 0.917441 -2.121963 1 5.336620 1.306873 -0.002519 6 3.613842 0.929437 1.242623 6 2.258445 0.600835 1.271477 6 1.536335 0.364717 0.092937 6 2.224682 0.491079 -1.123013 6 3.582777 0.821176 -1.163239 6 4.281475 1.041619 0.023021 1 3.701353 -2.574043 -0.064031 8 2.928800 -2.646438 0.500120 5 1.719926 -2.572550 -0.097368 15 -1.068682 1.799140 -0.174217 46 -0.432754 -0.320047 0.177710 9 0.654043 -2.459648 0.728896 ------------------------------------------------------------------ Complex: TS45-FB-Ph Charge: 0 Multiplicity: 1 SCF Energy = -1266.96810917 Free Energy = -1266.717537 SCF Energy in THF = -1266.98533601 Energy with Large basis = -1267.20330317 Coordinates of Optimized Geometry Atom X Y Z 9 0.540363 -2.527995 0.653091 46 -0.437630 -0.537895 0.148035 15 -0.953921 1.614922 -0.262179 5 1.576638 -2.222849 -0.255586 8 2.806061 -2.682263 0.191599 1 3.553369 -2.280010 -0.256928 6 4.018516 1.489782 0.255307 6 3.479674 1.201094 -0.999130 6 2.350588 0.387608 -1.095649 6 1.736836 -0.171792 0.040180 6 2.301644 0.149723 1.290201 6 3.426798 0.961469 1.404315 1 4.902396 2.119474 0.337396 1 3.944474 1.605614 -1.897119 1 1.949613 0.140373 -2.080694 1 1.867103 -0.283871 2.193251 1 3.851375 1.178353 2.383068 6 -2.536786 2.267222 0.381470 6 -1.026154 1.966792 -2.048180 6 0.246991 2.823562 0.395618 8 1.171700 -2.333589 -1.586317 1 1.773530 -2.865547 -2.111804 1 -2.605694 3.335616 0.142013 1 -3.382713 1.747794 -0.078452 1 -2.577570 2.141231 1.468353 1 -1.269909 3.024074 -2.212064 1 -0.055776 1.739472 -2.500937 1 -1.797336 1.336431 -2.506733 1 -0.083113 3.838056 0.138475 1 0.312723 2.726526 1.484071 1 1.239160 2.640739 -0.029079 6 -2.482495 -1.072563 0.297448 1 -2.926655 -0.555294 1.157477 6 -2.455888 -2.583221 0.479045 1 -3.473552 -2.997002 0.525946 1 -1.933818 -3.073596 -0.351417 1 -1.937732 -2.852804 1.404680 6 -3.143107 -0.658043 -0.908629 7 -3.644788 -0.272934 -1.891932 ------------------------------------------------------------------ Complex: 4-OB-Ph Charge: 0 Multiplicity: 1 SCF Energy = -1266.99352188 Free Energy = -1266.740446 SCF Energy in THF = -1267.01410204 Energy with Large basis = -1267.22735922 Coordinates of Optimized Geometry Atom X Y Z 7 -3.199695 -0.275659 -2.017778 6 -2.759216 -0.654317 -1.004725 1 -1.930583 -2.821472 1.492855 1 -1.874152 -3.155970 -0.260621 1 -3.419794 -2.825406 0.539167 6 -2.354509 -2.555867 0.518468 1 -2.644516 -0.477442 1.065667 6 -2.198573 -1.068682 0.257208 1 1.262184 2.747303 0.623750 1 0.216033 2.531708 2.040998 1 -0.132049 3.843517 0.871316 1 -1.455233 1.728994 -2.305568 1 0.241435 2.230721 -2.062202 1 -1.089441 3.373841 -1.696808 1 -2.630300 1.890546 1.661739 1 -3.280274 1.677787 0.008465 1 -2.606260 3.246365 0.507119 6 0.231132 2.814291 0.983360 6 -0.779968 2.321474 -1.677416 6 -2.501513 2.159304 0.607879 1 3.920831 2.199981 1.120137 1 2.970658 0.092430 2.048790 1 1.726907 -1.075417 -1.889784 1 2.568686 1.071121 -2.805154 1 3.724699 2.682226 -1.309773 6 3.411822 1.492378 0.467193 6 2.881658 0.319233 0.986619 6 2.270182 -0.645786 0.158068 6 2.149423 -0.330570 -1.213562 6 2.651389 0.866702 -1.738766 6 3.299640 1.766785 -0.901589 1 2.626199 -2.865938 2.446560 8 1.952513 -2.252842 2.143974 1 0.177919 -3.096119 0.807508 5 1.979662 -2.167171 0.709108 8 0.596405 -2.501427 0.174232 15 -0.831974 1.679537 0.028625 46 -0.178028 -0.511989 0.137548 9 2.909253 -3.061098 0.150165 ------------------------------------------------------------------ Complex: 4A-OB Charge: -1 Multiplicity: 1 SCF Energy = -1727.29667123 Free Energy = -1727.048246 SCF Energy in THF = -1727.36627687 Energy with Large basis = -1727.56136683 Coordinates of Optimized Geometry Atom X Y Z 1 -8.720066 -2.614594 4.177054 1 -6.556689 -3.836754 4.318561 1 -8.758364 -0.289814 3.283279 6 -7.797690 -2.138370 3.844958 1 -4.459387 -2.736451 3.569687 6 -6.584632 -2.820469 3.924014 1 -6.660684 0.787061 2.533111 6 -7.817900 -0.837570 3.341095 6 -5.406664 -2.201391 3.502760 6 -6.635135 -0.234605 2.917134 6 -5.399310 -0.898014 2.987755 9 -2.943865 -1.078536 2.589194 1 -4.373697 1.136252 4.001526 8 -3.731881 1.051670 3.285823 5 -4.042842 -0.171258 2.456586 1 -4.404641 -0.426876 0.514350 8 -4.149141 0.301248 1.084081 1 -1.757155 0.694043 1.511540 1 -2.214792 2.815469 0.335776 1 -2.352891 5.593321 0.006675 1 -3.824835 6.471704 -0.495310 1 -3.616459 4.753023 -0.934994 6 -3.430681 5.503859 -0.159063 1 -4.556909 6.252834 3.422080 1 -4.258787 7.361881 2.037203 1 -2.905830 6.429521 2.761337 6 -3.972797 6.412748 2.509556 1 -6.290938 4.442234 0.158279 1 -6.199042 6.205949 0.475507 1 -6.663790 5.048459 1.782447 6 -6.035931 5.206346 0.900223 15 -4.284010 5.006089 1.389168 46 -3.869899 3.005806 2.353055 7 -0.696264 5.030056 1.981934 6 -1.269850 4.041428 1.728728 17 -5.893499 3.346321 3.713200 6 -1.993764 2.836544 1.412040 1 -0.218181 1.596698 1.415340 1 -1.146149 1.532965 2.934169 6 -1.232548 1.591778 1.844478 ------------------------------------------------------------------ Complex: 4B-OB Charge: -1 Multiplicity: 1 SCF Energy = -1727.30523951 Free Energy = -1727.054021 SCF Energy in THF = -1727.37311001 Energy with Large basis = -1727.56911491 Coordinates of Optimized Geometry Atom X Y Z 1 -5.617719 2.674607 -2.682680 1 -7.203188 2.824338 -0.765663 1 -3.586812 1.246851 -2.480309 6 -5.414193 2.135378 -1.757385 1 -6.715782 1.629153 1.346266 6 -6.298265 2.220744 -0.680282 1 -3.147863 0.005106 -0.375014 6 -4.277824 1.334939 -1.641297 6 -6.030070 1.533713 0.503119 6 -4.032211 0.638282 -0.456987 6 -4.885912 0.732999 0.650022 9 -5.744687 -0.537755 2.648914 1 -4.807680 1.151958 3.730026 8 -4.079446 1.033192 3.102698 5 -4.557506 0.002936 2.062062 1 -3.318565 -1.370626 2.733306 8 -3.536090 -0.992946 1.877412 1 -1.930347 0.630890 1.830880 1 -2.240818 2.669596 0.414311 1 -2.280337 5.367817 -0.143594 1 -3.676470 6.384452 -0.598508 1 -3.720342 4.618898 -0.896934 6 -3.371447 5.402835 -0.212833 1 -4.112440 6.495531 3.397679 1 -3.775929 7.483573 1.935448 1 -2.499296 6.428594 2.627986 6 -3.575021 6.531220 2.443682 1 -6.285020 4.765591 0.383622 1 -5.953059 6.518525 0.601237 1 -6.462068 5.486129 1.995740 6 -5.886905 5.525604 1.065997 15 -4.140875 5.123956 1.428026 46 -3.916063 3.091640 2.389344 7 -0.574948 4.901467 1.893561 6 -1.224669 3.944984 1.711033 17 -5.899673 3.538593 3.771886 6 -2.032097 2.773879 1.489268 1 -0.341297 1.423097 1.636104 1 -1.262281 1.600674 3.146772 6 -1.353373 1.532599 2.056586 ------------------------------------------------------------------ Complex: 5-trans-OB Charge: 0 Multiplicity: 1 SCF Energy = -1266.99667578 Free Energy = -1266.746398 SCF Energy in THF = -1267.01296684 Energy with Large basis = -1267.23289899 Coordinates of Optimized Geometry Atom X Y Z 7 -3.481988 -0.566900 -1.731160 6 -3.010537 -0.861694 -0.699870 1 -1.801398 -2.853012 1.779223 1 -1.712270 -3.169822 0.044524 1 -3.288414 -3.129173 0.851213 6 -2.294639 -2.658488 0.821056 1 -2.920343 -0.638868 1.353587 6 -2.378125 -1.158680 0.551404 1 0.940105 3.090949 -0.077055 1 0.016598 3.178884 1.434758 1 -0.536205 4.106028 0.008318 1 -1.820726 1.157095 -2.415610 1 -0.137754 1.771911 -2.421254 1 -1.505543 2.917696 -2.283812 1 -2.822271 2.214563 1.436797 1 -3.505930 1.578746 -0.086223 1 -2.960210 3.275104 0.004707 6 -0.067381 3.171925 0.342926 6 -1.142475 1.918568 -2.011407 6 -2.758317 2.251550 0.344478 1 4.199493 1.441881 2.184766 1 1.802926 0.887484 2.344930 1 1.716994 0.076404 -1.887563 1 4.107184 0.665942 -2.042554 1 5.367314 1.345240 -0.008413 6 3.654865 1.144372 1.289635 6 2.299621 0.822105 1.373094 6 1.568350 0.428054 0.242554 6 2.247805 0.383555 -0.983343 6 3.604525 0.708108 -1.076925 6 4.312101 1.089100 0.061030 1 3.583047 -2.907658 -0.069311 8 2.956512 -2.741038 0.640798 1 1.093681 -2.028402 2.007358 5 1.679481 -2.579281 0.237300 8 0.706037 -2.238691 1.148387 15 -1.084743 1.752112 -0.198259 46 -0.382056 -0.291106 0.423626 9 1.283442 -2.805498 -1.011735 ------------------------------------------------------------------ Complex: TS45-OB-Ph Charge: 0 Multiplicity: 1 SCF Energy = -1266.98343173 Free Energy = -1266.731175 SCF Energy in THF = -1266.99988646 Energy with Large basis = -1267.21834083 Coordinates of Optimized Geometry Atom X Y Z 9 1.608080 -2.411187 -1.329153 46 -0.366868 -0.572402 0.324338 15 -0.930711 1.550379 -0.254030 8 0.465806 -2.557042 0.699730 5 1.685020 -2.225476 0.018064 1 0.640673 -2.762511 1.625511 8 2.820471 -2.631177 0.702159 1 3.629035 -2.486553 0.204301 6 3.949265 1.684908 0.134055 6 3.423059 1.238212 -1.077438 6 2.363051 0.330743 -1.080550 6 1.807519 -0.168327 0.111101 6 2.360551 0.311114 1.315522 6 3.415546 1.217833 1.337003 1 4.778648 2.389557 0.142354 1 3.844054 1.591680 -2.017335 1 1.977633 -0.033163 -2.033931 1 1.971942 -0.064249 2.265188 1 3.829121 1.558259 2.284797 6 -2.531218 2.232703 0.315025 6 -1.014346 1.736007 -2.066065 6 0.237017 2.849329 0.281484 1 -2.618882 3.269443 -0.032387 1 -3.364275 1.653665 -0.095052 1 -2.580614 2.219074 1.408845 1 -1.285204 2.766730 -2.327296 1 -0.040492 1.492138 -2.502489 1 -1.769557 1.045854 -2.460303 1 -0.117662 3.824945 -0.074033 1 0.303257 2.863195 1.374200 1 1.234807 2.653155 -0.124114 6 -2.412615 -1.062580 0.643276 1 -2.818915 -0.352792 1.375583 6 -2.518366 -2.495211 1.145573 1 -3.568455 -2.793109 1.276393 1 -2.049701 -3.200335 0.451837 1 -2.021925 -2.597544 2.117168 6 -3.065588 -0.854541 -0.620747 7 -3.561906 -0.631657 -1.655614 ------------------------------------------------------------------ Complex: F- Charge: -1 Multiplicity: 1 SCF Energy = -99.8233711537 Free Energy = -99.837530 SCF Energy in THF = -99.9425163365 Energy with Large basis = -99.8506077986 ------------------------------------------------------------------ Complex: PhBOH2 Charge: 0 Multiplicity: 1 SCF Energy = -408.028496442 Free Energy = -407.936799 SCF Energy in THF = -408.035391922 Energy with Large basis = -408.132236848 Coordinates of Optimized Geometry Atom X Y Z 1 -5.037465 -3.943209 -0.073707 1 -5.106115 -2.518826 1.959817 1 -3.742671 -3.201824 -2.059307 6 -4.501427 -2.996674 -0.053292 1 -3.901246 -0.384737 2.014804 6 -4.540478 -2.198351 1.087599 1 -2.522887 -1.043541 -2.007027 6 -3.774730 -2.580138 -1.167056 6 -3.852352 -0.988762 1.106611 6 -3.090473 -1.369075 -1.137220 6 -3.114814 -0.547987 -0.000376 1 -2.794022 1.406302 1.825075 8 -2.295850 1.679085 1.051141 1 -1.195587 2.001758 -1.031124 8 -1.640497 1.153468 -1.127412 5 -2.333244 0.806854 -0.005023 ------------------------------------------------------------------ Complex: PhBOH2F- Charge: -1 Multiplicity: 1 SCF Energy = -507.932209990 Free Energy = -507.842348 SCF Energy in THF = -508.009076021 Energy with Large basis = -508.063040296 Coordinates of Optimized Geometry Atom X Y Z 9 -1.066702 -0.565450 -1.739883 1 -1.341902 1.315593 -0.301572 8 -1.400807 0.573505 0.303867 1 -2.113153 -1.644423 0.539046 8 -1.184628 -1.785847 0.336092 1 4.797138 -0.126250 0.229848 1 3.771425 -0.070860 -2.039084 1 3.331236 -0.408958 2.225801 6 3.717513 -0.222458 0.110549 1 1.310466 -0.298891 -2.295844 6 3.139475 -0.191246 -1.157398 1 0.873761 -0.626225 1.938927 6 2.892705 -0.380900 1.226837 6 1.755317 -0.317617 -1.300437 6 1.514380 -0.503436 1.064066 6 0.903411 -0.476738 -0.199728 5 -0.724541 -0.579588 -0.320943 ------------------------------------------------------------------ Coordinates of complexes in Figures 7, 8, 9 ------------------------------------------------------------------ Complex: 6-BEP-cis Charge: 0 Multiplicity: 1 SCF Energy = -990.529326943 Free Energy = -990.314533 SCF Energy in THF = -990.541202333 Energy with Large basis = -990.686995690 Coordinates of Optimized Geometry Atom X Y Z 6 1.332109 -1.729261 -0.396241 6 2.315984 -0.747044 -0.225883 46 0.352647 0.218960 -0.137327 1 1.010718 -2.355005 0.434758 15 -1.036881 2.049388 0.087934 6 -0.380060 3.638738 -0.536171 6 -2.701945 1.983342 -0.663181 6 -1.392278 2.410666 1.844340 1 -0.452572 2.580768 2.379575 1 -1.903946 1.552720 2.293393 1 -2.030892 3.298608 1.932021 1 -3.221140 2.935170 -0.494270 1 -2.618781 1.798672 -1.739214 1 -3.276736 1.161479 -0.223343 1 0.553094 3.869042 -0.012551 1 -1.103979 4.448787 -0.381815 1 -0.157092 3.549278 -1.604135 1 2.867709 -0.370569 -1.082715 1 1.516724 1.372526 -0.056599 6 -1.430873 -0.925079 -0.091353 6 -2.008692 -1.243552 1.143653 6 -2.104096 -1.318544 -1.252229 6 -3.233412 -1.912547 1.219584 1 -1.500959 -0.970898 2.072318 6 -3.326585 -1.988593 -1.183669 1 -1.671250 -1.110542 -2.232540 6 -3.900314 -2.280072 0.053029 1 -3.663480 -2.149120 2.192051 1 -3.830115 -2.287818 -2.101704 1 -4.854445 -2.800312 0.106834 1 2.788413 -0.619658 0.743808 6 1.013805 -2.218803 -1.702808 7 0.764800 -2.620744 -2.767569 ------------------------------------------------------------------ Complex: 6-BEP-trans Charge: 0 Multiplicity: 1 SCF Energy = -990.587900389 Free Energy = -990.372376 SCF Energy in THF = -990.597326519 Energy with Large basis = -990.745107137 Coordinates of Optimized Geometry Atom X Y Z 7 0.893809 -1.885879 -3.561943 6 1.240234 -1.589362 -2.487168 1 2.875169 -0.007713 0.084560 1 -3.347215 3.347163 -0.054110 1 -1.471404 3.403962 -1.677544 1 -2.963183 2.532520 2.261469 6 -2.355253 3.016496 0.248327 1 0.816949 2.761380 -0.955516 6 -1.306355 3.047674 -0.662981 1 -0.703828 1.783161 2.955984 6 -2.138918 2.559822 1.551465 6 -0.021366 2.646791 -0.271201 6 -0.874387 2.135845 1.941434 6 0.196016 2.190727 1.037751 1 1.204362 1.954356 1.371919 1 2.554568 0.639771 -1.618195 1 -1.988262 -0.598977 -3.136253 1 -3.650940 -0.917547 -2.556860 1 -2.927261 0.709997 -2.384634 1 -1.650253 -3.097398 0.077996 1 -1.287608 -2.938201 -1.655187 1 -2.985066 -3.048613 -1.111093 1 -4.337109 -1.145604 0.014054 1 -3.228380 -0.905290 1.396775 1 -3.729479 0.486680 0.419505 6 -3.471739 -0.577373 0.380217 6 -1.990805 -2.653367 -0.863696 6 -2.722649 -0.366197 -2.356100 15 -2.013257 -0.818425 -0.720406 1 1.692286 -2.120426 -0.475005 46 0.158469 0.116989 -0.419204 6 2.281475 -0.058268 -0.826855 6 1.633003 -1.265336 -1.149469 ------------------------------------------------------------------ Complex: TS56-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -990.527821053 Free Energy = -990.314109 SCF Energy in THF = -990.540189624 Energy with Large basis = -990.685347850 Coordinates of Optimized Geometry Atom X Y Z 7 0.777249 -2.685330 -2.746229 6 1.066853 -2.235805 -1.710140 1 2.934283 -0.475933 0.532110 1 -4.914117 -2.792595 0.187004 1 -3.854311 -2.377264 -2.025648 1 -3.747606 -2.065705 2.260822 6 -3.956067 -2.280368 0.125744 1 -1.685781 -1.221666 -2.172633 6 -3.362788 -2.042971 -1.113243 1 -1.577838 -0.904347 2.125013 6 -3.303171 -1.869680 1.285759 6 -2.135169 -1.383697 -1.190969 6 -2.074319 -1.209796 1.201006 6 -1.476881 -0.943746 -0.037254 1 1.654901 1.107971 -0.205611 1 2.850596 -0.281139 -1.291145 1 -0.013290 3.589172 -1.462229 1 -0.989315 4.457203 -0.240580 1 0.625112 3.802353 0.177475 1 -3.249499 1.208917 -0.407555 1 -2.465883 1.872513 -1.850943 1 -3.141504 2.987814 -0.623804 1 -2.137829 3.243995 1.898424 1 -2.087823 1.483841 2.205123 1 -0.624973 2.467874 2.455332 6 -1.517067 2.341508 1.833553 6 -2.627953 2.030779 -0.779615 6 -0.287012 3.629743 -0.402994 15 -1.025008 2.030246 0.099238 1 1.251558 -2.312192 0.422351 46 0.310187 0.151337 -0.158505 6 2.356905 -0.607507 -0.379074 6 1.427238 -1.678242 -0.445003 ------------------------------------------------------------------ Complex: TS56-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -990.531871013 Free Energy = -990.317425 SCF Energy in THF = -990.542291130 Energy with Large basis = -990.689675174 Coordinates of Optimized Geometry Atom X Y Z 7 1.087989 -2.067169 -3.369462 6 1.382113 -1.816793 -2.267124 1 3.012263 -0.458788 0.406169 1 -3.139789 4.642868 1.412218 1 -2.384062 4.461604 -0.951683 1 -2.351012 2.973820 3.080746 6 -2.479901 3.833107 1.107938 1 -0.885608 2.631716 -1.643645 6 -2.057095 3.728599 -0.215411 1 -0.866645 1.130826 2.393358 6 -2.037852 2.896142 2.040417 6 -1.210277 2.687610 -0.603427 6 -1.194194 1.856035 1.647213 6 -0.777685 1.725584 0.316962 1 1.598655 1.007576 0.079228 1 2.925803 0.193473 -1.302302 1 -1.355562 -0.791059 -3.285132 1 -3.104776 -0.923800 -2.922874 1 -2.251870 0.629838 -2.682323 1 -1.619865 -3.168029 0.045233 1 -1.070388 -3.132787 -1.650001 1 -2.814608 -3.087063 -1.280185 1 -4.116144 -0.966836 -0.383261 1 -3.124228 -0.765662 1.092984 1 -3.374537 0.617128 0.014529 6 -3.236915 -0.469438 0.044720 6 -1.822731 -2.755229 -0.948482 6 -2.159064 -0.459605 -2.616079 15 -1.737913 -0.923897 -0.898744 1 1.579966 -2.374148 -0.216400 46 0.316136 0.079633 -0.289891 6 2.453566 -0.403600 -0.524654 6 1.676253 -1.532697 -0.901596 ------------------------------------------------------------------ Complex: 6-REP-CN Charge: 0 Multiplicity: 1 SCF Energy = -990.601454416 Free Energy = -990.382124 SCF Energy in THF = -990.610492401 Energy with Large basis = -990.757484001 Coordinates of Optimized Geometry Atom X Y Z 6 1.799688 0.685792 -1.226260 6 2.661891 1.808719 -1.818277 46 -0.181143 -1.726278 -2.178971 1 2.411833 0.088283 -0.533437 15 -1.756844 -2.292266 -0.621416 6 -2.330031 -4.037225 -0.481557 6 -1.297974 -1.933291 1.123658 6 -3.368049 -1.408112 -0.729547 1 -3.843761 -1.619625 -1.692841 1 -3.185292 -0.328974 -0.666633 1 -4.042690 -1.708974 0.083563 1 -2.109144 -2.207080 1.812342 1 -0.392669 -2.490451 1.387262 1 -1.081218 -0.862449 1.224284 1 -2.770646 -4.358649 -1.431137 1 -3.076563 -4.145538 0.316850 1 -1.475614 -4.687560 -0.267012 1 3.523852 1.400123 -2.355473 1 2.071490 2.409406 -2.519618 6 0.624434 1.237696 -0.450714 6 -0.536361 1.663550 -1.101090 6 0.717673 1.382362 0.933070 6 -1.587410 2.215537 -0.375209 1 -0.623437 1.544554 -2.181171 6 -0.333490 1.935529 1.662914 1 1.620449 1.050705 1.446655 6 -1.490749 2.350368 1.009648 1 -2.487913 2.539932 -0.892928 1 -0.248503 2.036767 2.742650 1 -2.314420 2.779513 1.575629 1 3.016609 2.465884 -1.016588 6 1.394330 -0.245386 -2.302861 7 1.434096 -0.762495 -3.375084 ------------------------------------------------------------------ Complex: 6-REP-Ph Charge: 0 Multiplicity: 1 SCF Energy = -990.604255679 Free Energy = -990.385133 SCF Energy in THF = -990.612347448 Energy with Large basis = -990.760850957 Coordinates of Optimized Geometry Atom X Y Z 6 1.658541 0.168591 -0.003605 6 3.107554 0.381490 -0.460916 46 -1.129687 0.871193 1.070423 15 -2.842447 -0.577799 0.546868 6 -3.336987 -0.538863 -1.223988 6 -2.432293 -2.360996 0.739830 6 -4.484698 -0.501256 1.377652 6 0.930720 1.486601 0.207443 6 0.629421 2.313164 -0.896908 6 0.774814 2.011492 1.514381 6 0.193888 3.615306 -0.708360 6 0.291149 3.325873 1.685691 6 0.015770 4.124308 0.584632 1 1.659251 -0.374625 0.952911 1 -4.928325 0.488108 1.224911 1 -4.361661 -0.656086 2.454669 1 -5.163590 -1.266928 0.978217 1 -3.264265 -2.995886 0.405764 1 -1.544259 -2.585569 0.137713 1 -2.206822 -2.580895 1.788525 1 -3.725625 0.452834 -1.477641 1 -4.102186 -1.297217 -1.439275 1 -2.451083 -0.731364 -1.840305 1 3.634867 -0.572244 -0.565611 1 3.136534 0.901153 -1.424918 1 0.747921 1.914569 -1.904690 1 1.143946 1.451444 2.374952 1 -0.026114 4.238509 -1.572001 1 0.165954 3.716197 2.692961 1 -0.341870 5.141211 0.725797 1 3.632701 0.998238 0.276202 6 0.937776 -0.682379 -0.956834 7 0.398697 -1.362727 -1.730636 ------------------------------------------------------------------ Complex: 5-cis-alpha Charge: 0 Multiplicity: 1 SCF Energy = -990.552011709 Free Energy = -990.335127 SCF Energy in THF = -990.569510257 Energy with Large basis = -990.707968187 Coordinates of Optimized Geometry Atom X Y Z 7 1.003129 1.448067 -3.539251 6 1.377900 0.885630 -2.585061 1 2.832426 0.537885 0.480520 1 -1.546861 4.576618 1.649063 1 -0.583280 2.810029 3.110926 1 -1.749396 4.175867 -0.797371 6 -1.232591 3.626562 1.222902 1 0.143590 0.650834 2.144470 6 -0.695210 2.635613 2.042019 1 -1.015498 2.028456 -1.780036 6 -1.349377 3.400024 -0.147114 6 -0.289397 1.414463 1.498407 6 -0.945429 2.184121 -0.703230 6 -0.431859 1.191986 0.128297 1 2.194375 2.017810 -0.248879 1 3.640011 1.252768 -0.931867 1 -2.108884 -3.852268 -0.346644 1 -3.763497 -3.252085 -0.052839 1 -2.935152 -2.897028 -1.593283 1 -1.896320 -0.909989 2.548462 1 -1.445222 -2.604281 2.256918 1 -3.170008 -2.135377 2.296930 1 -4.416709 -0.720181 0.389279 1 -3.253143 0.635165 0.532840 1 -3.612668 -0.046073 -1.062287 6 -3.485228 -0.292858 -0.002863 6 -2.162635 -1.818947 1.997684 6 -2.795853 -3.016163 -0.513882 15 -2.095339 -1.471375 0.196486 1 2.266999 -0.741428 -1.644361 46 -0.013617 -0.616065 -0.621982 6 2.661959 1.052361 -0.472175 6 1.775427 0.211570 -1.380105 ------------------------------------------------------------------ Complex: 5-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -990.553942599 Free Energy = -990.337270 SCF Energy in THF = -990.567974404 Energy with Large basis = -990.710452270 Coordinates of Optimized Geometry Atom X Y Z 7 1.202229 -2.301214 -2.770151 6 1.409637 -1.843124 -1.715158 1 3.264974 -0.137224 0.464792 1 -4.560173 -3.417693 0.059316 1 -3.385587 -2.962019 -2.085915 1 -3.670793 -2.456908 2.174787 6 -3.675342 -2.784983 0.043290 1 -1.366556 -1.545445 -2.130343 6 -3.019178 -2.525394 -1.158386 1 -1.667513 -1.013976 2.141718 6 -3.179202 -2.242734 1.226883 6 -1.882642 -1.714781 -1.184354 6 -2.046464 -1.425696 1.205828 6 -1.403928 -1.145105 -0.003554 1 2.044934 0.921444 -0.238466 1 3.137746 0.065647 -1.312016 1 -0.556661 3.663384 -1.310497 1 -1.694881 4.365331 -0.127980 1 -0.028238 3.949133 0.359403 1 -3.448142 0.822345 -0.489598 1 -2.681517 1.643846 -1.858173 1 -3.608455 2.600404 -0.660390 1 -2.819973 3.018016 1.882113 1 -2.575746 1.280759 2.212233 1 -1.276887 2.439702 2.576038 6 -2.086210 2.201959 1.878141 6 -2.938344 1.742478 -0.798053 6 -0.876634 3.646491 -0.263457 15 -1.410621 1.947691 0.191589 1 1.714654 -1.983720 0.367714 46 0.131989 0.172541 -0.072871 6 2.576716 -0.078823 -0.382952 6 1.622770 -1.250406 -0.434553 ------------------------------------------------------------------ Complex: 5-cis-CN Charge: 0 Multiplicity: 1 SCF Energy = -990.562570622 Free Energy = -990.345732 SCF Energy in THF = -990.571505244 Energy with Large basis = -990.719222387 Coordinates of Optimized Geometry Atom X Y Z 7 1.832377 -2.193305 -2.078344 6 2.056727 -1.049200 -1.855609 1 1.254470 2.258628 -1.872532 1 -2.697241 3.634736 1.880929 1 -1.365900 2.029569 3.237209 1 -2.758032 3.392588 -0.594649 6 -2.153001 2.827291 1.395916 1 -0.133998 0.192958 2.142857 6 -1.409485 1.925389 2.154001 1 -1.533346 1.558470 -1.699159 6 -2.185983 2.689779 0.009398 6 -0.713772 0.885966 1.532271 6 -1.489327 1.652662 -0.613163 6 -0.753759 0.732659 0.142147 1 1.054007 1.098559 -3.195346 1 2.664282 1.740677 -2.814943 1 -0.886712 -4.320955 -1.048728 1 -2.666842 -4.345258 -0.834197 1 -1.922285 -3.516723 -2.235333 1 -1.744589 -1.887963 2.181880 1 -0.798276 -3.326492 1.736403 1 -2.585450 -3.390465 1.702764 1 -4.119334 -2.153081 -0.142240 1 -3.406804 -0.553816 0.245273 1 -3.479105 -1.099522 -1.439800 6 -3.335066 -1.432608 -0.406479 6 -1.707850 -2.758139 1.517170 6 -1.810859 -3.746253 -1.170654 15 -1.676179 -2.184052 -0.222377 1 2.547634 0.513627 -0.530027 46 0.143505 -0.830460 -0.771134 6 1.715898 1.401810 -2.375908 6 1.910887 0.279282 -1.385995 ------------------------------------------------------------------ Complex: 5-cis-Ph Charge: 0 Multiplicity: 1 SCF Energy = -990.551476675 Free Energy = -990.333669 SCF Energy in THF = -990.563351023 Energy with Large basis = -990.707399912 Coordinates of Optimized Geometry Atom X Y Z 7 4.306103 -0.384383 -2.885406 6 3.538904 0.293531 -2.321976 1 0.981310 2.527881 -2.080183 1 0.319134 3.771086 3.498377 1 -1.305858 3.384911 1.658159 1 2.490274 2.562102 3.502306 6 0.553972 3.068513 2.701549 1 -0.771102 1.805522 -0.164098 6 -0.356599 2.851598 1.669461 1 3.039801 0.983173 1.682036 6 1.771745 2.390601 2.702409 6 -0.051308 1.956838 0.642209 6 2.078093 1.497334 1.675088 6 1.157373 1.250372 0.650173 1 1.157653 1.267514 -3.318208 1 2.327963 2.596996 -3.237764 1 3.109429 -3.647949 -0.819622 1 2.901621 -4.225387 -2.498975 1 3.850195 -2.744034 -2.163997 1 -0.839123 -3.058863 -1.856204 1 0.178346 -3.832692 -0.625216 1 0.246166 -4.399606 -2.314637 1 1.337585 -3.080088 -4.327602 1 0.403509 -1.576761 -4.079246 1 2.181107 -1.511388 -4.198912 6 1.333340 -2.100477 -3.832694 6 0.139172 -3.515690 -1.672824 6 2.978892 -3.335715 -1.860958 15 1.476762 -2.296373 -2.013064 1 3.065327 1.766327 -0.932022 46 1.391165 -0.282289 -0.636510 6 1.706719 1.921867 -2.631293 6 2.565603 1.123461 -1.663551 ------------------------------------------------------------------ Complex: 5-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -990.550640413 Free Energy = -990.333438 SCF Energy in THF = -990.562845336 Energy with Large basis = -990.707780561 Coordinates of Optimized Geometry Atom X Y Z 7 0.752631 -2.387641 -3.160858 6 1.239292 -1.822514 -2.257661 1 3.283899 0.335376 -0.748252 1 -3.660802 4.069803 1.900194 1 -3.660622 3.515116 -0.524581 1 -2.061596 2.922405 3.421218 6 -2.969748 3.326319 1.508263 1 -2.104001 1.826512 -1.415358 6 -2.969423 3.012560 0.150806 1 -0.514922 1.216962 2.544444 6 -2.073795 2.680767 2.359117 6 -2.084885 2.052863 -0.347081 6 -1.195704 1.720241 1.854664 6 -1.180547 1.387963 0.492548 1 1.683516 1.052348 -0.772753 1 2.409675 0.550066 -2.297871 1 -1.827304 -1.822861 -2.412886 1 -3.270677 -2.380418 -1.508348 1 -2.966912 -0.629345 -1.723941 1 -0.356078 -3.405563 1.061038 1 -0.332992 -3.564062 -0.715199 1 -1.813994 -3.977225 0.195950 1 -3.479045 -2.184645 1.248190 1 -2.253393 -1.372842 2.269899 1 -3.258113 -0.403810 1.177603 6 -2.749009 -1.366696 1.293658 6 -0.952081 -3.299497 0.149192 6 -2.495781 -1.605791 -1.570297 15 -1.514143 -1.569843 -0.034554 1 2.240849 -1.821614 -0.403999 46 0.128553 -0.042590 -0.235637 6 2.323079 0.220324 -1.258393 6 1.736043 -1.154572 -1.105309 ------------------------------------------------------------------ Complex: 5-trans-CN Charge: 0 Multiplicity: 1 SCF Energy = -990.552365364 Free Energy = -990.333779 SCF Energy in THF = -990.565440519 Energy with Large basis = -990.710040835 Coordinates of Optimized Geometry Atom X Y Z 7 2.132015 1.239999 -0.392246 6 2.202371 0.053557 -0.473542 1 1.615739 -3.071110 0.732322 1 -4.077901 4.222593 0.801177 1 -3.346860 3.672890 -1.511977 1 -3.054404 3.028205 2.728020 6 -3.324801 3.455577 0.632710 1 -1.652310 1.923782 -1.900447 6 -2.915738 3.143790 -0.663137 1 -1.348216 1.288655 2.350650 6 -2.752900 2.783165 1.710431 6 -1.954451 2.155352 -0.877835 6 -1.789646 1.795581 1.490268 6 -1.377868 1.464093 0.194352 1 2.161363 -1.645570 1.630298 1 3.292750 -2.533217 0.593951 1 -3.274631 -0.734842 -1.601641 1 -4.001350 -1.858339 -0.411562 1 -3.664030 -0.148466 0.023371 1 -0.431735 -3.536104 -0.456366 1 -1.240335 -2.901099 -1.902552 1 -2.193568 -3.768495 -0.662428 1 -2.709087 -2.757833 1.819620 1 -0.993378 -2.393748 2.182511 1 -2.224058 -1.119390 2.348004 6 -1.922837 -1.994338 1.762231 6 -1.355205 -3.079835 -0.828481 6 -3.310433 -1.016150 -0.544019 15 -1.640603 -1.486361 0.028700 1 1.856777 -1.770143 -1.466939 46 0.033174 0.008793 -0.150063 6 2.255278 -2.180526 0.677783 6 1.837623 -1.303290 -0.479424 ------------------------------------------------------------------ Complex: TS56-cis-CN Charge: 0 Multiplicity: 1 SCF Energy = -990.538317178 Free Energy = -990.321350 SCF Energy in THF = -990.548823065 Energy with Large basis = -990.694974838 Coordinates of Optimized Geometry Atom X Y Z 7 2.877967 -1.845176 -2.075788 6 2.457455 -0.810958 -1.707760 1 1.647441 2.472991 -2.067152 1 -1.913020 3.686386 1.426732 1 -0.296332 2.301052 2.718134 1 -2.176758 3.299738 -1.017493 6 -1.332362 2.913839 0.928209 1 1.038974 0.560256 1.583376 6 -0.425831 2.137607 1.649687 1 -0.857503 1.554767 -2.155346 6 -1.475091 2.699001 -0.441247 6 0.326986 1.154746 1.010414 6 -0.727811 1.713732 -1.085458 6 0.166017 0.914608 -0.361712 1 1.323633 1.175826 -3.237702 1 2.993119 1.570855 -2.805050 1 -1.502084 -4.514909 -1.066687 1 -3.176686 -4.060945 -0.635680 1 -2.457793 -3.522084 -2.180342 1 -1.316929 -1.821844 2.056079 1 -0.792647 -3.456558 1.604370 1 -2.537766 -3.098307 1.770672 1 -3.962951 -1.614862 0.079551 1 -2.864525 -0.208918 0.254949 1 -3.298649 -0.787006 -1.362380 6 -3.083497 -1.106255 -0.336877 6 -1.567182 -2.698867 1.448029 6 -2.253606 -3.720871 -1.123297 15 -1.606921 -2.198565 -0.319992 1 2.488671 0.801388 -0.397575 46 0.327104 -1.063335 -0.983051 6 1.972654 1.486820 -2.411185 6 1.928345 0.476217 -1.277727 ------------------------------------------------------------------ Complex: TS56-cis-alpha Charge: 0 Multiplicity: 1 SCF Energy = -990.537157578 Free Energy = -990.320192 SCF Energy in THF = -990.548361870 Energy with Large basis = -990.693694873 Coordinates of Optimized Geometry Atom X Y Z 7 1.555552 1.447039 -3.410466 6 1.624518 0.882560 -2.392213 1 2.875074 0.069273 0.676072 1 -0.473704 4.621609 1.913859 1 0.392792 2.640385 3.147375 1 -0.849448 4.469934 -0.541032 1 0.885889 0.541661 1.945898 1 -0.369274 2.374049 -1.753336 1 2.953070 1.657407 -0.111617 1 3.826306 0.274410 -0.806457 1 -3.159472 -3.297729 -0.661409 1 -4.565161 -2.304694 -0.183882 1 -3.740631 -2.017574 -1.741965 1 -1.992929 -0.882915 2.477463 1 -2.066698 -2.590372 1.997028 1 -3.580546 -1.663161 2.214902 1 -4.455640 0.251646 0.579362 1 -2.938016 1.196020 0.727903 1 -3.584574 0.823534 -0.877945 1 1.728727 -0.891972 -1.332805 6 -0.269013 3.694025 1.384381 6 0.220551 2.584842 2.073856 6 -0.479384 3.607701 0.010474 6 0.497135 1.398578 1.396914 6 -0.213346 2.422306 -0.676637 6 0.256714 1.307496 0.019770 6 -3.466685 0.435951 0.139580 6 -2.540021 -1.611650 1.868362 6 -3.592492 -2.292670 -0.692783 15 -2.451222 -1.093186 0.107608 46 -0.283802 -0.562293 -0.617665 6 2.905147 0.578578 -0.292772 6 1.688174 0.204660 -1.123967 ------------------------------------------------------------------ Complex: TS56-cis-Ph Charge: 0 Multiplicity: 1 SCF Energy = -990.538137967 Free Energy = -990.320542 SCF Energy in THF = -990.547295310 Energy with Large basis = -990.694573608 Coordinates of Optimized Geometry Atom X Y Z 7 4.749737 0.530053 -2.097157 6 3.845707 1.106037 -1.626698 1 1.289061 3.368212 -1.678114 1 0.041975 2.482658 3.939813 1 -1.149897 3.097587 1.850403 1 2.164660 1.194897 3.822683 6 0.447400 2.188042 2.974561 1 -0.224418 2.446189 -0.351962 6 -0.217529 2.538089 1.802526 1 3.114444 0.558489 1.620404 6 1.640599 1.466723 2.908397 6 0.304734 2.172539 0.560323 6 2.170259 1.100801 1.674675 6 1.485761 1.428392 0.496245 1 1.758182 2.245181 -2.970702 1 2.855119 3.557032 -2.483894 1 3.160067 -3.279010 -1.467087 1 3.376771 -3.411842 -3.237758 1 4.131715 -2.063396 -2.328648 1 -0.472767 -2.409019 -3.240493 1 0.261132 -3.475384 -2.028767 1 0.757972 -3.603788 -3.738820 1 2.240763 -1.829484 -5.043717 1 1.204405 -0.421652 -4.664334 1 2.948103 -0.360713 -4.309536 6 2.065960 -1.011214 -4.332697 6 0.455809 -2.908343 -2.944963 6 3.251106 -2.713270 -2.400153 15 1.769315 -1.657002 -2.637355 1 3.216122 2.515568 -0.271613 46 1.579445 0.048744 -0.991497 6 2.129331 2.819330 -2.114879 6 2.777430 1.918562 -1.075543 ------------------------------------------------------------------ Calculated Geometries with P(tBu)_{3} and DMAP-P-tBu_{2} Ligands ------------------------------------------------------------------ DMAP - denotes ligand p-Me_{2}NPh-P(tBu)_{2} tBu - denotes ligand P(tBu)_{3} Complex: 2DMAP-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1780.45380632 Free Energy = -1780.044625 SCF Energy in THF = -1780.47404796 Energy with Large basis = -1780.72029298 Coordinates of Optimized Geometry Atom X Y Z 1 1.802825 2.631969 -4.395100 1 0.029388 2.661092 -4.385178 1 0.922091 1.843918 -3.079200 6 0.926275 2.715349 -3.749245 1 2.734358 4.479507 -4.020404 1 2.599767 5.192800 -2.407860 1 1.627448 5.839140 -3.752932 6 2.031870 4.916846 -3.307803 7 0.995191 3.955144 -3.008306 1 0.780011 6.238924 -1.606698 1 -1.128098 2.432396 -2.366256 6 -0.003371 4.276954 -2.120366 1 -0.971606 6.798712 -0.052076 6 -0.007029 5.510859 -1.433945 1 -2.864937 3.005127 -0.773554 6 -1.066781 3.389307 -1.856716 6 -1.014959 5.825338 -0.535977 6 -2.056465 3.720298 -0.943123 6 -2.064012 4.940088 -0.252161 1 -4.067557 4.952685 3.729003 1 -4.749755 6.521575 3.298861 1 -3.415344 6.437360 4.463685 6 -3.814635 6.003170 3.535755 1 -1.641876 7.806961 1.515197 1 -2.015162 7.990468 3.229760 1 -3.286967 8.233557 2.029377 6 -2.411459 7.621291 2.272474 1 -1.176076 5.749182 3.833493 1 -0.684714 5.473726 2.149352 1 -1.721292 4.296255 2.979729 6 -1.513202 5.368465 2.858948 1 -3.376316 8.201504 -0.174535 1 -4.628966 8.081579 -1.415962 1 -3.156165 7.111621 -1.563292 6 -3.887769 7.502564 -0.846279 1 -5.301613 7.721873 1.496632 1 -6.230647 6.199422 1.363454 1 -6.438628 7.488741 0.165294 6 -5.700628 6.975637 0.798427 1 -4.541911 4.993530 -1.798922 1 -5.954095 6.060441 -1.761791 1 -5.873292 4.675663 -0.651749 6 -5.279256 5.461773 -1.133443 6 -3.106777 1.149752 2.135139 1 -2.669439 0.444422 1.421945 1 -2.642913 1.058455 3.119919 1 -2.688228 2.170582 1.740629 6 -4.594022 1.138585 2.170744 17 -6.593908 3.620941 1.858731 6 -5.262808 0.416773 1.134407 7 -5.770124 -0.182019 0.271607 46 -4.322106 3.117767 1.597988 15 -3.456504 5.265079 0.894092 6 -2.762581 6.141456 2.427875 6 -4.617188 6.383652 -0.103728 1 -5.092658 1.110451 3.140068 ------------------------------------------------------------------ Complex: 2DMAP-cis-Cl Charge: 0 Multiplicity: 1 SCF Energy = -1780.46493560 Free Energy = -1780.054900 SCF Energy in THF = -1780.48871073 Energy with Large basis = -1780.73046392 Coordinates of Optimized Geometry Atom X Y Z 1 -0.556742 7.458782 -3.788898 1 -1.727763 7.691203 -2.480769 1 -1.702786 6.166188 -3.400838 6 -1.071090 6.955426 -2.967851 1 1.805545 7.182460 -1.500442 1 1.446380 7.162309 -3.234427 1 1.848987 5.649684 -2.407513 6 1.319132 6.607765 -2.302561 7 -0.091779 6.416268 -2.049840 1 -2.633600 5.918774 -1.327254 1 1.494358 5.334576 -0.171338 6 -0.503009 5.732874 -0.933454 1 -3.339446 4.689113 0.648592 6 -1.872083 5.530276 -0.657898 1 0.769904 4.136029 1.788856 6 0.428244 5.202954 -0.012549 6 -2.272197 4.825729 0.466271 6 0.006075 4.509803 1.109996 6 -1.352593 4.293768 1.380991 1 1.063394 3.057170 3.446844 1 1.010059 1.452905 4.180470 1 0.252494 2.813781 5.008387 6 0.429155 2.372452 4.021009 1 -2.584500 0.689009 3.737479 1 -1.943692 1.517640 5.169751 1 -1.044633 0.177303 4.444114 6 -1.668255 1.053165 4.216669 1 0.027282 0.343631 2.272480 1 0.074535 1.842643 1.324800 1 -1.435692 0.915806 1.482157 6 -0.537438 1.249782 2.013523 1 -1.594615 3.537506 5.955065 1 -3.314521 3.619878 5.509967 1 -2.526433 5.003103 6.282796 6 -2.377287 4.192776 5.555626 1 -4.093766 5.344833 3.763937 1 -2.892858 6.259846 2.824428 1 -3.127889 6.608809 4.546002 6 -3.093760 5.801632 3.800625 1 0.156515 4.922654 4.615983 1 -0.785618 6.348382 5.065754 1 -0.415360 6.045166 3.361490 6 -0.679603 5.558408 4.308188 6 -5.242516 2.206548 0.051173 1 -6.180121 1.846162 0.480002 1 -5.089483 1.735666 -0.931459 1 -5.333016 3.286790 -0.100350 6 -4.061798 1.883125 0.947379 17 -6.527437 2.598153 3.183754 6 -3.972272 0.498064 1.336628 7 -3.856336 -0.624574 1.631827 46 -4.254906 2.876954 2.752295 15 -2.006311 3.454859 2.861423 6 -0.871706 1.998244 3.308026 6 -2.002672 4.802188 4.203915 1 -3.111715 2.191937 0.493637 ------------------------------------------------------------------ Complex: 2DMAP-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -1780.46648673 Free Energy = -1780.053963 SCF Energy in THF = -1780.48607992 Energy with Large basis = -1780.73243704 Coordinates of Optimized Geometry Atom X Y Z 1 3.957038 7.962062 -0.118114 1 2.880475 7.909355 1.292618 1 2.395434 8.787047 -0.180233 6 2.912410 7.891909 0.192295 1 2.817300 5.394697 -1.953327 1 3.290014 4.786829 -0.346354 1 4.187878 6.117299 -1.104255 6 3.191427 5.693005 -0.964265 7 2.333656 6.682940 -0.351593 1 0.563817 8.230031 0.951796 1 1.049694 4.414258 -1.021573 6 1.020564 6.378144 -0.087323 1 -1.729002 7.701611 1.403213 6 0.181109 7.275764 0.603080 1 -1.254069 3.886001 -0.525993 6 0.452650 5.152098 -0.494092 6 -1.142701 6.962155 0.866665 6 -0.869431 4.854996 -0.210527 6 -1.709267 5.743033 0.476460 1 -2.622031 6.759564 -1.778190 1 -3.910069 7.701986 -1.001450 1 -4.195233 6.946100 -2.575302 6 -3.702873 6.808825 -1.602208 1 -2.793811 4.244180 -2.002551 1 -4.325349 4.486790 -2.846950 1 -4.265607 3.392881 -1.447774 6 -3.876360 4.334099 -1.855394 1 -6.129772 6.494886 -0.372982 1 -6.202106 4.707189 -0.412819 1 -6.162397 5.643092 -1.916342 6 -5.773559 5.596712 -0.889367 1 -3.559264 8.304060 1.334072 1 -4.867956 8.331469 2.518294 1 -5.205898 7.868764 0.850154 6 -4.467087 7.783233 1.654133 1 -3.215733 5.250163 3.685662 1 -3.839208 6.847421 4.125052 1 -2.345211 6.696706 3.182667 6 -3.345154 6.277548 3.325971 1 -6.009182 6.335474 3.288955 1 -5.493790 4.695315 2.835441 1 -6.318633 5.714252 1.658314 6 -5.592074 5.725614 2.475308 6 -2.215849 1.449019 2.752445 1 -2.299170 1.528561 3.839474 1 -1.625884 0.565230 2.484475 1 -3.250766 1.193791 2.381345 6 -1.696930 2.715880 2.111355 17 -5.862937 2.494210 0.876209 6 -1.065849 3.665810 2.976846 7 -0.541474 4.444029 3.670568 46 -3.623398 3.063811 1.441430 15 -3.446569 5.242112 0.740674 6 -4.248552 5.525624 -0.968514 6 -4.238034 6.329487 2.081974 1 -1.081063 2.548964 1.221327 ------------------------------------------------------------------ Complex: 2tBu-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1572.81745871 Free Energy = -1572.439804 SCF Energy in THF = -1572.83530683 Energy with Large basis = -1573.03658348 Coordinates of Optimized Geometry Atom X Y Z 17 -1.904890 -2.032772 -0.232708 7 1.045751 -3.895649 -2.316027 6 0.993742 -3.582520 -1.193821 1 0.377111 4.176359 1.002955 1 1.896912 3.707814 0.219346 1 1.859393 4.026850 1.953008 1 2.214171 0.374828 1.986372 1 2.996815 1.934432 2.258650 1 2.897087 1.284692 0.620244 1 1.130531 2.374912 3.575681 1 0.126282 0.993034 3.110963 1 -0.499744 2.652631 2.965753 6 1.289719 3.584474 1.122657 6 2.352915 1.377564 1.563016 6 0.387720 2.025287 2.844516 6 1.011130 2.113727 1.446522 1 -1.701339 3.888277 -0.130383 1 -1.622745 3.622833 1.623861 1 -3.162684 3.494514 0.779976 1 -2.443287 -0.079472 1.490192 1 -3.555679 1.273171 1.756147 1 -2.008630 1.242881 2.600302 1 -3.833731 1.601613 -0.491855 1 -2.718824 0.323266 -0.985910 1 -2.560576 1.978882 -1.648701 6 -2.087874 3.279013 0.694224 6 -2.495019 1.003347 1.651955 6 -2.787062 1.391444 -0.753274 6 -1.922248 1.775729 0.454207 1 2.324288 0.557772 -1.407493 1 2.512474 2.317205 -1.170291 1 2.232312 1.659205 -2.782234 1 -1.043498 3.207138 -2.118195 1 0.442218 3.246644 -3.065110 1 0.443158 3.866018 -1.409315 1 0.203306 0.880441 -3.586259 1 -1.234932 0.617041 -2.591786 1 0.194876 -0.382045 -2.339727 6 1.964750 1.546398 -1.722449 6 0.041403 3.077750 -2.055063 6 -0.143733 0.637079 -2.571830 6 0.442157 1.672861 -1.598908 6 0.983124 -3.158672 0.172227 6 2.220068 -2.506021 0.676657 46 0.245357 -1.219120 0.245256 1 0.408807 -3.793089 0.847526 15 -0.110952 1.193724 0.178579 1 3.093170 -2.639544 0.030215 1 2.108015 -1.345628 0.678815 1 2.453082 -2.750690 1.715188 ------------------------------------------------------------------ Complex: 3tBu-cis-Cl Charge: 0 Multiplicity: 1 SCF Energy = -1572.82840776 Free Energy = -1572.448816 SCF Energy in THF = -1572.84996639 Energy with Large basis = -1573.04657473 Coordinates of Optimized Geometry Atom X Y Z 1 0.755545 4.985534 2.508252 1 1.275263 4.252297 0.986411 1 1.034152 3.235200 2.405532 6 0.637008 4.103677 1.869252 1 -1.869302 2.527788 0.071319 1 -0.625115 1.715087 1.046701 1 -0.154030 2.751170 -0.299311 6 -0.875896 2.640140 0.521874 1 -0.537296 5.029983 -0.402569 1 -1.069010 6.043212 0.936566 1 -2.226567 4.962979 0.114686 6 -1.195081 5.058334 0.477152 1 0.066864 1.475488 2.964801 1 -1.569376 0.763647 2.934352 1 -0.562347 0.617603 4.370018 6 -0.838671 1.298101 3.553306 1 -3.399976 1.665387 4.492600 1 -3.011800 2.933298 5.663556 1 -2.212819 1.366766 5.766882 6 -2.587034 2.125383 5.065542 1 0.543627 3.530820 4.484176 1 0.002212 2.462582 5.783908 1 -0.704567 4.067697 5.624662 6 -0.335865 3.210629 5.052620 1 -2.519987 4.969669 5.711849 1 -4.051007 4.685378 4.843449 1 -3.516843 6.330286 5.204476 6 -3.167237 5.331799 4.907494 1 -0.716030 6.616746 2.824891 1 -0.475520 5.905634 4.432524 1 -1.539727 7.301402 4.225182 6 -1.216318 6.357240 3.763343 1 -3.689734 7.154504 3.050718 1 -4.408560 5.636643 2.554631 1 -3.069912 6.336022 1.613352 6 -3.442274 6.170838 2.625851 6 -4.652096 1.133423 0.056644 1 -5.732267 1.291449 0.038266 1 -4.431751 0.098480 -0.244651 1 -4.199642 1.806141 -0.679323 6 -4.078754 1.383499 1.438739 17 -6.492340 3.580822 1.345016 6 -4.734201 0.662908 2.501714 7 -5.217267 0.049957 3.368342 46 -4.254415 3.373025 1.980604 15 -2.096348 3.732288 2.808331 6 -0.804824 3.897907 1.399751 6 -2.443584 5.468083 3.562438 6 -1.418388 2.573077 4.176978 1 -3.008077 1.156108 1.471528 ------------------------------------------------------------------ Complex: 2tBu-OP2-beta Charge: 0 Multiplicity: 1 SCF Energy = -1572.82304413 Free Energy = -1572.443395 SCF Energy in THF = -1572.84010691 Energy with Large basis = -1573.04194459 Coordinates of Optimized Geometry Atom X Y Z 1 -1.259840 3.506583 -0.044849 1 0.210477 4.486686 -0.186556 1 -0.993221 4.505335 -1.471481 6 -0.869501 4.469541 -0.386495 1 0.300742 6.084248 1.362123 1 -0.799496 5.095561 2.322884 1 -1.089909 6.829063 2.143197 6 -0.756121 5.929494 1.618424 1 -1.741226 7.818312 -0.149620 1 -1.746560 6.765768 -1.581461 1 -0.249441 7.051421 -0.701956 6 -1.331283 6.898650 -0.578131 1 -3.297886 3.542642 -1.664013 1 -2.700597 5.073927 -2.357620 1 -4.257720 4.421966 -2.858570 6 -3.588405 4.546908 -1.996794 1 -3.694590 7.350277 -1.501008 1 -5.305381 7.290133 -0.761475 1 -5.062424 6.688467 -2.398481 6 -4.602047 6.748774 -1.402029 1 -6.355755 5.041692 -0.011790 1 -5.606874 3.551865 -0.561939 1 -6.226707 4.721771 -1.747523 6 -5.709943 4.618363 -0.782809 1 -2.562720 8.146362 1.827587 1 -4.151361 8.634888 2.406879 1 -3.914516 8.322817 0.685793 6 -3.636085 7.981830 1.688744 1 -4.029119 5.164380 3.671508 1 -4.012985 6.885389 4.092012 1 -2.535357 6.102552 3.520615 6 -3.619411 6.141672 3.385038 1 -5.948525 7.112249 2.811843 1 -5.987881 5.476502 2.138178 1 -6.046059 6.903602 1.065055 6 -5.601092 6.489781 1.975683 6 -2.427214 1.216546 2.640317 1 -2.211303 0.792084 3.627611 1 -2.179501 0.501680 1.853009 1 -3.556624 1.293523 2.646323 6 -1.778946 2.561241 2.416131 17 -6.027275 2.883966 1.987276 6 -1.418068 3.251416 3.621889 7 -1.136319 3.813320 4.605206 46 -3.667575 3.187222 1.809731 15 -3.365088 5.245906 0.740199 6 -4.353193 5.315656 -0.913928 6 -4.068722 6.539964 1.972788 6 -1.526893 5.670393 0.319632 1 -0.975689 2.581288 1.677799 ------------------------------------------------------------------ Complex: 5DMAP-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1551.72000937 Free Energy = -1551.228634 SCF Energy in THF = -1551.73660929 Energy with Large basis = -1552.00796986 Coordinates of Optimized Geometry Atom X Y Z 1 -9.670970 2.775419 -0.661850 1 -7.778380 1.360676 -1.444068 1 -9.337400 4.314349 1.265639 6 -8.701254 2.838400 -0.172893 1 -5.584945 1.474599 -0.323428 6 -7.640679 2.049342 -0.612306 1 -7.138151 4.483295 2.359818 6 -8.513964 3.699367 0.905860 6 -6.394784 2.121457 0.014604 6 -7.268719 3.787765 1.532103 6 -6.203773 3.011493 1.071031 1 -7.580398 10.293471 5.840933 1 -6.488623 8.925472 6.104431 1 -7.989140 8.703866 5.171666 6 -7.160874 9.399623 5.374476 1 -7.004679 11.761247 4.452903 1 -6.976375 11.265858 2.751573 1 -5.452855 11.555323 3.627382 6 -6.470839 11.149819 3.722333 7 -6.460633 9.774743 4.166931 1 -5.142297 10.168575 1.859284 1 -6.344359 7.141660 4.705585 6 -5.843249 8.810804 3.405958 1 -4.049886 8.479869 0.533474 6 -5.177752 9.139481 2.204610 1 -5.254034 5.450231 3.331917 6 -5.847291 7.454741 3.792163 6 -4.554816 8.162876 1.443571 6 -5.226203 6.493697 3.008581 6 -4.562545 6.811317 1.816113 1 -4.374384 3.513424 -1.191805 1 -2.747133 4.080469 -1.612974 1 -4.106396 4.418154 -2.694256 6 -3.810984 4.340815 -1.638130 1 -3.496185 7.771833 -1.225094 1 -3.637376 6.813730 -2.699332 1 -2.240749 6.585543 -1.643980 6 -3.320507 6.775957 -1.646766 1 -5.873609 5.966455 -2.141733 1 -5.892257 6.926515 -0.648382 1 -6.220015 5.181983 -0.590432 6 -5.610697 5.956344 -1.074357 1 -1.452596 7.476764 0.178511 1 -0.323445 7.089902 1.483561 1 -1.916958 7.759956 1.870006 6 -1.385336 7.077202 1.196404 1 -1.039690 5.040131 -0.612446 1 -1.463326 3.680860 0.452876 1 -0.049057 4.690004 0.808553 6 -1.082094 4.711208 0.432604 1 -2.393424 5.800760 3.445685 1 -0.733448 5.286656 3.084594 1 -2.066602 4.138722 2.895077 6 -1.781638 5.195704 2.764545 6 -3.652705 1.493653 3.953564 1 -3.604481 0.548024 4.514190 1 -3.915208 2.288250 4.662051 1 -2.635623 1.686125 3.582081 6 -4.660486 1.432899 2.810927 6 -4.338364 0.440998 1.824503 7 -4.057165 -0.334893 0.996295 46 -4.369927 3.283028 1.852228 15 -3.760727 5.440414 0.907923 6 -4.110289 5.673483 -0.941861 6 -1.914589 5.649586 1.306246 1 -5.691510 1.307576 3.156947 ------------------------------------------------------------------ Complex: 5DMAP-cis-Ph Charge: 0 Multiplicity: 1 SCF Energy = -1551.71452477 Free Energy = -1551.224196 SCF Energy in THF = -1551.73023694 Energy with Large basis = -1552.00259862 Coordinates of Optimized Geometry Atom X Y Z 1 -10.054186 2.336819 3.830249 1 -9.127433 4.434297 2.869728 1 -8.570208 0.372581 4.170157 6 -8.999760 2.397705 3.568407 1 -6.739046 4.566897 2.245432 6 -8.479921 3.573251 3.029352 1 -6.180844 0.488589 3.545475 6 -8.166645 1.296364 3.758564 6 -7.129575 3.645905 2.683289 6 -6.815726 1.366474 3.413837 6 -6.283401 2.550030 2.895496 1 -0.583562 7.246888 -3.896339 1 -1.834401 7.445091 -2.657347 1 -1.606965 5.870358 -3.456967 6 -1.081257 6.751285 -3.060164 1 1.669268 7.402927 -1.486937 1 1.407921 7.226520 -3.230081 1 1.934474 5.829583 -2.278330 6 1.293904 6.723876 -2.267334 7 -0.096881 6.386361 -2.066658 1 -2.603513 5.659080 -1.416308 1 1.499858 5.613608 -0.049393 6 -0.488756 5.737859 -0.919823 1 -3.269886 4.490814 0.614858 6 -1.839010 5.404644 -0.688284 1 0.811172 4.476979 1.962005 6 0.447043 5.377486 0.074788 6 -2.216049 4.737975 0.468223 6 0.045766 4.721065 1.227673 6 -1.293706 4.376630 1.459546 1 1.169314 3.063439 3.359191 1 1.115728 1.469788 4.115793 1 0.432293 2.859401 4.964090 6 0.548989 2.401838 3.974564 1 -2.520004 0.801908 3.816760 1 -1.760104 1.549557 5.236748 1 -0.959396 0.205812 4.409428 6 -1.561045 1.112240 4.251769 1 -0.007461 0.408044 2.196758 1 0.045956 1.940446 1.299236 1 -1.490475 1.069711 1.504380 6 -0.549672 1.343356 1.999388 1 -1.407610 3.576788 6.022637 1 -3.136781 3.615714 5.610713 1 -2.374318 5.009847 6.395335 6 -2.216926 4.216450 5.650662 1 -3.996009 5.345387 3.925954 1 -2.848923 6.294081 2.954439 1 -3.045482 6.637800 4.684721 6 -3.007705 5.832065 3.937248 1 0.279002 4.995876 4.648730 1 -0.667222 6.389712 5.187744 1 -0.350768 6.159016 3.461294 6 -0.576768 5.631508 4.395750 6 -5.469589 1.976723 -0.006471 1 -6.449359 1.657977 0.360178 1 -5.260743 1.443987 -0.945775 1 -5.528526 3.048091 -0.229260 6 -4.371784 1.704217 1.008642 6 -4.343187 0.351848 1.499413 7 -4.313451 -0.741367 1.910019 46 -4.306298 2.884286 2.750566 15 -1.944399 3.525483 2.942216 6 -0.793506 2.066144 3.327826 6 -1.885685 4.851997 4.300271 1 -3.385520 1.951832 0.592366 ------------------------------------------------------------------ Complex: 5DMAP-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -1551.70524659 Free Energy = -1551.207568 SCF Energy in THF = -1551.72007772 Energy with Large basis = -1551.99426432 Coordinates of Optimized Geometry Atom X Y Z 1 -3.327917 4.313888 0.641689 1 -2.892914 2.603162 2.397957 1 -1.673548 4.624760 -1.195327 6 -2.427489 3.703519 0.603533 1 -0.888113 1.208233 2.307467 6 -2.181309 2.746189 1.585415 1 0.350275 3.238710 -1.291619 6 -1.502093 3.875207 -0.423574 6 -1.029674 1.960022 1.532096 6 -0.349853 3.087198 -0.465804 6 -0.092448 2.102993 0.502287 1 -7.177953 -1.119156 -0.166945 1 -6.058534 -1.055260 1.212668 1 -6.005919 -2.418261 0.067064 6 -6.154831 -1.333327 0.150269 1 -5.373917 0.418076 -2.534913 1 -5.405418 1.467194 -1.096011 1 -6.813881 0.464550 -1.513047 6 -5.722001 0.490454 -1.495771 7 -5.232272 -0.612044 -0.696444 1 -4.022279 -2.311045 1.008782 1 -3.282500 0.780414 -1.924075 6 -3.876965 -0.748745 -0.494997 1 -1.662567 -2.527196 1.367087 6 -3.357898 -1.674753 0.431711 1 -0.921618 0.584798 -1.510545 6 -2.947637 0.035956 -1.208146 6 -1.989459 -1.790607 0.638689 6 -1.590224 -0.084985 -0.974810 6 -1.065650 -0.991922 -0.042383 1 -0.628408 -2.999293 -1.715236 1 0.409546 -3.990256 -0.669830 1 0.768628 -3.852207 -2.395939 6 0.407902 -3.297188 -1.518161 1 0.205834 -0.908871 -2.778097 1 1.616652 -1.766661 -3.414274 1 1.854127 -0.296661 -2.465096 6 1.238547 -1.199162 -2.552508 1 2.861549 -3.325426 -0.352733 1 3.450874 -1.736865 -0.913160 1 3.102878 -3.009109 -2.075774 6 2.763949 -2.560420 -1.131973 1 -0.126506 -3.648189 1.624763 1 1.104041 -3.726599 2.889219 1 1.567981 -3.926040 1.198502 6 0.903116 -3.370097 1.868732 1 0.626381 -0.085015 2.961524 1 0.667690 -1.587867 3.898047 1 -0.705081 -1.251080 2.828108 6 0.380362 -1.153768 2.929962 1 2.875973 -2.097943 3.110700 1 2.887174 -0.568719 2.206198 1 3.323843 -2.086894 1.397535 6 2.653960 -1.637853 2.137283 6 3.721322 2.398804 0.153987 1 4.018079 3.043167 -0.679467 1 4.252746 2.690472 1.064140 1 2.644772 2.761601 0.375862 6 3.832840 0.928853 -0.150247 6 4.191479 0.592283 -1.486404 7 4.456980 0.302412 -2.588467 46 1.703447 1.096669 0.204604 15 0.752636 -1.019337 0.165980 6 1.321910 -2.087727 -1.307174 6 1.169996 -1.862212 1.824102 1 4.369845 0.334031 0.591001 ------------------------------------------------------------------ Complex: 5tBu-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1344.08562863 Free Energy = -1343.625988 SCF Energy in THF = -1344.09851004 Energy with Large basis = -1344.32625487 Coordinates of Optimized Geometry Atom X Y Z 1 -8.717383 4.130527 4.958774 1 -9.316363 3.481647 2.631825 1 -6.323875 4.213797 5.631912 6 -7.937474 3.898431 4.236914 1 -7.552311 2.949656 0.989328 6 -8.271711 3.535839 2.933578 1 -4.549158 3.702369 3.997470 6 -6.597077 3.947186 4.611991 6 -7.274317 3.234199 2.004695 6 -5.592007 3.654304 3.686604 6 -5.930046 3.320548 2.374366 1 -2.629602 7.238645 -1.790511 1 -2.283243 6.030098 -3.033706 1 -1.331642 6.055215 -1.548694 6 -2.342337 6.193031 -1.947472 1 -3.668216 3.039213 -1.324824 1 -1.949235 3.501990 -1.161835 1 -2.777202 3.636974 -2.714649 6 -2.898594 3.770947 -1.629961 1 -4.509352 5.102569 -3.160315 1 -5.071586 6.388594 -2.093232 1 -5.453736 4.683072 -1.727824 6 -4.682187 5.365885 -2.107345 1 -0.630716 4.782504 -0.131713 1 -1.343128 3.548151 0.942657 1 -0.065001 4.617733 1.529314 6 -0.959320 4.576437 0.891669 1 -2.543387 4.201159 3.004441 1 -2.861481 5.890957 3.433929 1 -1.200427 5.290108 3.413950 6 -2.172584 5.229706 2.903669 1 -1.186765 7.300939 0.284060 1 -0.382699 6.987482 1.827703 1 -1.968564 7.757810 1.809625 6 -1.358993 6.990522 1.320847 1 -3.800264 7.609800 2.730491 1 -5.015743 6.325759 2.997864 1 -5.519690 7.965213 2.575466 6 -4.754762 7.199066 2.385993 1 -4.516873 8.016545 -0.973368 1 -3.363881 8.462342 0.299399 1 -5.058303 8.954608 0.417640 6 -4.392114 8.136019 0.108212 1 -6.865498 7.357282 0.804719 1 -6.562527 5.650970 1.178287 1 -6.395966 6.244554 -0.482187 6 -6.225117 6.495822 0.566547 6 -3.715683 0.337395 0.829445 1 -3.860138 -0.723750 0.577390 1 -3.157850 0.389542 1.770418 1 -3.082687 0.764247 0.036856 6 -5.038507 1.081351 0.956565 6 -5.832450 1.067558 -0.241663 7 -6.446094 1.119206 -1.236869 46 -4.511549 3.116003 0.967093 15 -3.660754 5.352797 0.539351 6 -3.355364 5.213991 -1.353682 6 -4.772701 6.875232 0.887495 6 -1.974452 5.594025 1.424832 1 -5.628300 0.762962 1.820817 ------------------------------------------------------------------ Complex: 5tBu-cis-Ph Charge: 0 Multiplicity: 1 SCF Energy = -1344.08011081 Free Energy = -1343.619606 SCF Energy in THF = -1344.09258442 Energy with Large basis = -1344.32088407 Coordinates of Optimized Geometry Atom X Y Z 1 -9.493821 4.714219 0.239714 1 -8.108123 3.383559 -1.338837 1 -8.642614 5.196796 2.524332 6 -8.514274 4.352084 0.545213 1 -5.894470 2.534907 -0.639315 6 -7.737322 3.605649 -0.339199 1 -6.434760 4.349061 3.240107 6 -8.036029 4.622298 1.826062 6 -6.485607 3.132509 0.057910 6 -6.784286 4.150458 2.225752 6 -5.992866 3.418865 1.337102 1 1.181017 2.310012 0.420272 1 0.946134 0.597260 0.044468 1 1.010362 1.122213 1.726706 6 0.649617 1.403574 0.731518 1 -2.632127 0.322582 1.033391 1 -1.305023 -0.030293 2.157904 1 -1.194371 -0.556001 0.477331 6 -1.540283 0.257975 1.130601 1 -1.017530 0.850316 -1.337392 1 -0.802979 2.598265 -1.271368 1 -2.383558 1.872830 -0.873323 6 -1.295968 1.754792 -0.778302 1 -0.041149 0.895660 3.495626 1 -1.715540 1.130007 4.065395 1 -0.352848 1.624785 5.070603 6 -0.711817 1.573367 4.033381 1 -2.631152 3.477057 4.452192 1 -1.597691 4.890776 4.195302 1 -1.180601 3.714762 5.439298 6 -1.590171 3.823542 4.425096 1 1.376176 2.965089 2.816713 1 1.102508 3.473956 4.488434 1 0.756833 4.589296 3.167720 6 0.703248 3.536632 3.465425 1 -0.690788 5.909071 2.596887 1 -2.449855 5.752312 2.360601 1 -1.484360 6.757265 1.271417 6 -1.482757 5.820695 1.846913 1 0.306151 4.110755 -0.574888 1 0.926840 4.750896 0.957233 1 0.177443 5.834533 -0.222149 6 0.114120 4.831934 0.226331 1 -2.261823 5.795540 -0.677648 1 -3.372375 4.791794 0.246935 1 -2.321956 4.056212 -0.986472 6 -2.358504 4.810520 -0.197753 6 -5.818832 0.559408 2.431944 1 -6.786259 1.063612 2.355001 1 -5.932093 -0.306026 3.101031 1 -5.555117 0.187477 1.435447 6 -4.737799 1.492711 2.952212 6 -5.076069 2.164062 4.179659 7 -5.341257 2.717914 5.173224 46 -4.048679 3.018284 1.682470 15 -1.594857 2.984967 1.751766 6 -0.870056 1.565679 0.682047 6 -1.261556 4.660112 0.870013 6 -0.727681 2.995350 3.461170 1 -3.793982 0.951003 3.099597 ------------------------------------------------------------------ Complex: 5tBu-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -1344.06576842 Free Energy = -1343.602407 SCF Energy in THF = -1344.07788415 Energy with Large basis = -1344.30764942 Coordinates of Optimized Geometry Atom X Y Z 1 -9.307117 1.712911 0.438565 1 -8.879657 3.258811 2.339205 1 -7.399193 0.902822 -0.937565 6 -8.294512 2.046109 0.656089 1 -6.591455 4.024305 2.832597 6 -8.053411 2.915805 1.717923 1 -5.108190 1.677109 -0.466450 6 -7.224909 1.596352 -0.115959 6 -6.754374 3.348429 1.990427 6 -5.928471 2.035391 0.158873 6 -5.673446 2.935126 1.202866 1 -1.480222 3.341458 0.117911 1 -0.134075 4.199309 -0.660404 1 -1.691384 4.071088 -1.480648 6 -1.221993 4.206407 -0.503350 1 0.332572 5.556987 1.091417 1 -0.903811 4.904996 2.168702 1 -0.790574 6.649819 1.892789 6 -0.711699 5.669601 1.414015 1 -1.483641 7.663416 -0.355753 1 -1.717897 6.589516 -1.754763 1 -0.161474 6.649608 -0.935762 6 -1.248068 6.677348 -0.770510 1 -3.996701 3.856687 -1.712019 1 -3.080647 5.216527 -2.414427 1 -4.779395 4.985881 -2.824497 6 -4.049259 4.912637 -2.006660 1 -3.450626 7.668997 -1.394044 1 -5.019155 7.925232 -0.608144 1 -4.947444 7.356151 -2.272289 6 -4.462356 7.272427 -1.289182 1 -6.485176 5.936953 0.194207 1 -6.190742 4.389921 -0.598500 1 -6.543395 5.827385 -1.565135 6 -6.017434 5.464602 -0.670367 1 -2.091618 8.101812 1.775783 1 -3.505586 8.830069 2.528638 1 -3.491368 8.559261 0.784051 6 -3.184848 8.130660 1.743353 1 -3.865705 5.338141 3.680547 1 -3.584059 7.025250 4.148860 1 -2.276221 6.069486 3.450608 6 -3.349246 6.263644 3.391857 1 -5.521200 7.600216 3.047631 1 -5.883883 6.039218 2.299654 1 -5.776790 7.513620 1.305059 6 -5.342008 6.981720 2.157232 6 -2.798556 1.506752 3.037368 1 -2.994667 1.307766 4.095556 1 -2.444699 0.599679 2.539566 1 -3.872221 1.615756 2.618176 6 -1.909247 2.696378 2.802581 6 -1.536447 3.434086 3.961255 7 -1.242523 4.070247 4.898051 46 -3.730948 3.313674 1.767774 15 -3.466276 5.413805 0.716069 6 -4.530565 5.801537 -0.854292 6 -3.829841 6.770743 2.028888 6 -1.606274 5.528255 0.178005 1 -1.063064 2.518168 2.135599 ------------------------------------------------------------------ Complex: TS23-tBu3-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1572.80364863 Free Energy = -1572.428856 SCF Energy in THF = -1572.82220078 Energy with Large basis = -1573.02373518 Coordinates of Optimized Geometry Atom X Y Z 1 -2.119152 0.747093 0.459546 1 -2.476766 2.489199 -0.720577 1 -1.348580 0.910569 -1.204715 15 -4.292417 4.489810 -1.175913 1 -4.040897 -0.491113 -0.557300 46 -3.965967 2.108306 -1.105999 6 -2.254374 0.763014 -0.619625 6 -3.321171 0.034731 -1.182058 6 -3.753563 4.971519 -2.954427 6 -4.328722 3.926749 -3.922877 6 -4.187441 6.370562 -3.401480 6 -2.229440 4.882719 -3.086312 1 -3.962088 2.915576 -3.699950 1 -5.419429 3.880558 -3.926187 1 -4.001385 4.183558 -4.940374 1 -3.790399 7.165402 -2.761283 1 -3.800753 6.545475 -4.415625 1 -5.274516 6.481834 -3.452459 1 -1.973705 4.997896 -4.148619 1 -1.701320 5.673262 -2.542677 1 -1.842322 3.907069 -2.766961 6 -6.116401 5.039384 -0.884334 6 -6.983352 4.676933 -2.097397 6 -6.674596 4.239806 0.301995 6 -6.298691 6.536361 -0.614597 1 -6.767126 5.288400 -2.978965 1 -6.912668 3.615273 -2.354196 1 -8.028937 4.874633 -1.822661 1 -6.172481 4.452789 1.248674 1 -7.731720 4.513831 0.427467 1 -6.633635 3.161775 0.109744 1 -7.377095 6.732567 -0.532297 1 -5.846360 6.868822 0.324981 1 -5.918703 7.167046 -1.425949 6 -3.179627 5.427348 0.094041 6 -3.789110 5.299130 1.495153 6 -1.790511 4.783408 0.202885 6 -2.977173 6.912153 -0.232487 1 -4.701141 5.886645 1.630758 1 -4.004075 4.253465 1.751106 1 -3.055670 5.671195 2.224340 1 -1.261853 4.689675 -0.748243 1 -1.174774 5.415149 0.858658 1 -1.843310 3.792850 0.669164 1 -2.447142 7.384815 0.606722 1 -2.356242 7.059244 -1.123072 1 -3.912552 7.459441 -0.373955 6 -3.262070 -0.348164 -2.559902 7 -3.171950 -0.653520 -3.680105 17 -6.166412 1.312489 -1.678300 ------------------------------------------------------------------ Complex: TS56-tBu3-trans-beta Charge: 0 Multiplicity: 1 SCF Energy = -1344.04716044 Free Energy = -1343.589295 SCF Energy in THF = -1344.05765981 Energy with Large basis = -1344.28999743 Coordinates of Optimized Geometry Atom X Y Z 1 -9.394310 1.956722 0.395261 1 -8.873763 3.341840 2.393339 1 -7.539204 0.966020 -0.931889 6 -8.360088 2.143431 0.676512 1 -6.528533 3.765597 3.037834 6 -8.066631 2.921576 1.795322 1 -5.190703 1.404028 -0.304867 6 -7.319539 1.590975 -0.067683 6 -6.740293 3.160786 2.154486 6 -5.994250 1.837621 0.292316 6 -5.685265 2.656023 1.385761 1 -1.344879 3.444716 0.100748 1 -0.023377 4.348911 -0.668624 1 -1.570958 4.170724 -1.497262 6 -1.112016 4.320222 -0.517456 1 0.382777 5.691823 1.110619 1 -0.845800 4.955734 2.145285 1 -0.789735 6.715271 1.934273 6 -0.669495 5.756864 1.420913 1 -1.499461 7.765561 -0.336832 1 -1.677291 6.699062 -1.746926 1 -0.127895 6.815773 -0.917394 6 -1.216014 6.795198 -0.758606 1 -3.858738 3.860797 -1.716895 1 -3.001482 5.255511 -2.428070 1 -4.688309 4.949166 -2.838912 6 -3.956892 4.912279 -2.019493 1 -3.514772 7.678262 -1.505452 1 -5.035927 7.891114 -0.619413 1 -5.056681 7.300045 -2.278528 6 -4.504176 7.247561 -1.328861 1 -6.431485 5.864323 0.169207 1 -5.990359 4.265869 -0.437353 1 -6.485798 5.539421 -1.562784 6 -5.923110 5.337534 -0.639919 1 -2.113470 8.182565 1.768841 1 -3.557300 8.860800 2.514867 1 -3.522066 8.589419 0.768862 6 -3.207392 8.172582 1.731614 1 -3.805113 5.344267 3.646219 1 -3.567407 7.033797 4.130561 1 -2.233040 6.115369 3.430647 6 -3.310127 6.285020 3.367606 1 -5.524498 7.547357 3.029899 1 -5.821657 5.973350 2.276669 1 -5.778171 7.455421 1.287177 6 -5.320340 6.939375 2.137239 6 -2.976759 1.582352 2.948685 1 -3.412756 1.464551 3.942216 1 -2.887027 0.646537 2.395912 1 -4.349365 1.911772 2.328847 6 -1.888322 2.520262 2.816975 6 -1.505512 3.313672 3.933631 7 -1.184214 3.984515 4.834945 46 -3.679169 3.292938 1.748553 15 -3.397356 5.442467 0.692920 6 -4.473511 5.785814 -0.870691 6 -3.800983 6.788186 2.004418 6 -1.545172 5.623545 0.170220 1 -1.087611 2.293773 2.114036 ------------------------------------------------------------------ Complex: TS23-DMAP-cis-beta Charge: 0 Multiplicity: 1 SCF Energy = -1780.44053234 Free Energy = -1780.034341 SCF Energy in THF = -1780.46131795 Energy with Large basis = -1780.70801279 Coordinates of Optimized Geometry Atom X Y Z 1 1.658947 5.631229 -4.104984 1 2.009161 7.149656 -4.941675 1 0.642836 6.150618 -5.471837 6 1.201029 6.504130 -4.591449 1 -0.252621 9.266108 -3.864711 1 1.488091 8.960068 -4.008763 1 0.719816 8.904478 -2.416825 6 0.581444 8.659295 -3.479556 7 0.361842 7.244120 -3.675310 1 -1.443936 8.398103 -2.052431 1 -0.370772 4.672691 -3.969591 6 -0.724852 6.632593 -3.098009 1 -3.351445 7.324961 -1.051599 6 -1.606062 7.343519 -2.254787 1 -2.273278 3.601658 -2.913406 6 -1.005949 5.268853 -3.321381 6 -2.698954 6.718135 -1.675479 6 -2.095123 4.660072 -2.717165 6 -2.972690 5.358544 -1.877301 17 -6.104180 1.237273 -1.641421 7 -2.907255 -0.875171 -3.341465 6 -3.054796 -0.432148 -2.274500 1 -6.364770 6.464067 0.316063 1 -4.767022 7.238941 0.315419 1 -5.458644 6.635431 1.821135 1 -2.840307 4.087087 1.206772 1 -3.509663 5.252250 2.361753 1 -2.674639 5.828028 0.904799 1 -5.748334 4.286565 2.311715 1 -5.146716 3.003649 1.234674 1 -6.586821 3.921259 0.790955 6 -5.358651 6.424125 0.746783 6 -3.349055 5.055969 1.292304 6 -5.600439 4.002833 1.259905 6 -4.706101 5.049624 0.584293 1 -5.679214 3.144601 -3.519795 1 -4.631425 4.468394 -4.108901 1 -6.378400 4.528075 -4.386727 1 -5.962441 7.114256 -1.768127 1 -6.667902 6.707740 -3.336385 1 -4.909392 6.803852 -3.168743 1 -7.965584 4.778534 -2.546834 1 -7.475415 5.191992 -0.902340 1 -7.240378 3.529461 -1.522884 6 -5.606263 4.229024 -3.663729 6 -5.828677 6.491450 -2.659987 6 -7.200129 4.593997 -1.779654 6 -5.840664 4.992360 -2.355795 6 -3.184728 0.104375 -0.954862 6 -2.178921 0.951710 -0.443292 46 -3.944311 2.131912 -1.103435 1 -3.887565 -0.399122 -0.293132 15 -4.424821 4.471343 -1.201750 1 -1.269394 1.101666 -1.022068 1 -2.510282 2.648584 -0.640294 1 -2.065745 1.036963 0.635215 ------------------------------------------------------------------ Coordinates of Geometries reported in Supplemental Information ------------------------------------------------------------------ Complex: Molybdenum-acetonitrile (Supporting Info) Atom X Y Z 1 -0.147534 5.582139 -1.447885 1 1.087999 4.624921 -2.316272 1 0.847035 4.365229 -0.594850 6 0.323832 4.595281 -1.530542 7 -1.883659 3.432435 -2.019078 6 -0.675048 3.542762 -1.829674 1 -0.377607 -1.124182 -3.626411 1 1.647868 0.675097 -3.606777 1 -2.658761 0.153319 -4.342378 6 -0.472707 -0.064413 -3.822805 1 0.588451 3.065618 -4.262568 6 0.604297 0.881376 -3.807983 1 -2.046062 2.749150 -4.655057 6 -1.682020 0.601877 -4.214763 6 0.047968 2.129589 -4.187154 6 -1.344510 1.953433 -4.435528 42 -0.927812 1.439437 -2.179763 1 -0.689152 -1.451073 -1.433383 1 -3.131062 -0.342121 -1.039655 1 -2.738579 2.029082 0.158158 1 -0.113268 2.339177 0.614390 1 1.185543 0.196302 -0.378890 6 -0.879389 -0.488983 -0.976333 6 -2.176800 0.084978 -0.759477 6 -1.970717 1.302144 -0.077346 6 -0.572309 1.486297 0.128788 6 0.119157 0.377739 -0.422984 ------------------------------------------------------------------ Complex: cis-me-Pd-Br(c) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -3198.91459701 Free Energy = -3198.805366 SCF Energy in THF = -3198.93432514 Energy with Large basis = -3201.74552179 Coordinates of Optimized Geometry Atom X Y Z 35 -0.406295 -2.394569 0.172291 1 0.229104 2.734793 -2.203022 1 -0.606863 4.178103 -1.556025 1 -1.542109 2.782990 -2.163450 6 -0.634938 3.083524 -1.628540 1 0.933412 2.777834 1.855763 1 0.836482 4.164199 0.731930 1 1.775114 2.708676 0.294986 6 0.874554 3.069649 0.802290 1 -2.012320 2.874560 1.939400 1 -2.937697 2.913688 0.425318 1 -1.850628 4.269154 0.831186 6 -1.982455 3.181590 0.888934 1 -2.755977 0.818575 -1.220167 1 -3.124015 0.306901 0.485287 1 -2.797949 -0.936105 -0.788156 6 -2.582957 0.074009 -0.437026 15 -0.611551 2.318682 0.035623 46 -0.609458 0.027182 0.082900 ------------------------------------------------------------------ Complex: cis-me-Pd-Br (b) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -3198.89464891 Free Energy = -3198.786808 SCF Energy in THF = -3198.90761610 Energy with Large basis = -3201.72586204 Coordinates of Optimized Geometry Atom X Y Z 35 -2.737222 -0.112424 -1.073622 1 -0.740850 -2.474954 -1.069245 1 -1.567014 -2.477424 0.532510 1 0.249533 -2.328398 0.455896 6 -0.713257 -2.108727 -0.040462 1 0.288825 2.831711 -2.173003 1 -0.706754 4.171411 -1.530023 1 -1.473382 2.646474 -2.079535 6 -0.598986 3.080452 -1.582285 1 1.052823 3.077809 1.871883 1 0.744059 4.398405 0.713933 1 1.866996 3.077827 0.295071 6 0.932361 3.321395 0.811082 1 -1.873387 2.832449 2.014406 1 -2.817137 2.647711 0.523303 1 -1.924494 4.172250 0.830364 6 -1.905438 3.081300 0.948553 15 -0.457216 2.349046 0.093867 46 -0.562377 -0.082277 0.039354 ------------------------------------------------------------------ Complex: cis-me-Pd-Cl (c) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -1087.82414159 Free Energy = -1087.713468 SCF Energy in THF = -1087.84524377 Energy with Large basis = -1087.92361675 Coordinates of Optimized Geometry Atom X Y Z 17 -0.428469 -2.269159 0.145287 1 0.231036 2.737167 -2.201652 1 -0.606890 4.179896 -1.555746 1 -1.540211 2.783408 -2.163381 6 -0.633781 3.085277 -1.627957 1 0.929912 2.781137 1.858852 1 0.833448 4.167405 0.734879 1 1.774418 2.713038 0.299468 6 0.872575 3.072913 0.805284 1 -2.018654 2.870804 1.936852 1 -2.938332 2.916173 0.419425 1 -1.851332 4.268988 0.833964 6 -1.984575 3.181407 0.887568 1 -2.756129 0.802473 -1.230561 1 -3.119577 0.323796 0.485117 1 -2.779950 -0.944568 -0.760621 6 -2.576555 0.075906 -0.432073 15 -0.611407 2.320334 0.036093 46 -0.604039 0.037029 0.078428 ------------------------------------------------------------------ Complex: cis-me-Pd-Cl (b) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -1087.79948200 Free Energy = -1087.690692 SCF Energy in THF = -1087.81387783 Energy with Large basis = -1087.89888241 Coordinates of Optimized Geometry Atom X Y Z 17 -2.605320 -0.060354 -1.014210 1 -0.772265 -2.443531 -1.088922 1 -1.588431 -2.445812 0.519398 1 0.235294 -2.376865 0.433548 6 -0.719986 -2.107922 -0.050692 1 0.299686 2.824596 -2.169229 1 -0.726423 4.147011 -1.538736 1 -1.457607 2.597018 -2.067397 6 -0.592405 3.058441 -1.578902 1 1.062324 3.127217 1.875001 1 0.724494 4.429003 0.704156 1 1.876135 3.129601 0.297817 6 0.936471 3.357407 0.811852 1 -1.862612 2.815974 2.018979 1 -2.796399 2.594890 0.525924 1 -1.942353 4.143731 0.823117 6 -1.897460 3.054625 0.950897 15 -0.431915 2.348797 0.104418 46 -0.535813 -0.089790 0.047342 ------------------------------------------------------------------ Complex: cis-me-Pd-F (c) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -727.442180767 Free Energy = -727.329884 SCF Energy in THF = -727.466273837 Energy with Large basis = -727.539485406 Coordinates of Optimized Geometry Atom X Y Z 9 -0.571150 -1.916342 0.104088 1 0.235146 2.745756 -2.199951 1 -0.607964 4.184116 -1.551261 1 -1.536257 2.782255 -2.155183 6 -0.629519 3.089374 -1.623264 1 0.939025 2.807832 1.861105 1 0.826367 4.188727 0.732818 1 1.782934 2.744204 0.300654 6 0.877422 3.094980 0.806444 1 -2.014617 2.867408 1.938697 1 -2.928492 2.912786 0.417928 1 -1.847130 4.268602 0.839408 6 -1.977487 3.180545 0.890247 1 -2.762781 0.744787 -1.268794 1 -3.129276 0.343732 0.464432 1 -2.703889 -0.980690 -0.699401 6 -2.563307 0.069046 -0.431086 15 -0.599854 2.323985 0.040801 46 -0.603061 0.062281 0.080734 ------------------------------------------------------------------ Complex: cis-me-Pd-F (b) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -727.407108534 Free Energy = -727.296816 SCF Energy in THF = -727.424658670 Energy with Large basis = -727.503639620 Coordinates of Optimized Geometry Atom X Y Z 1 -0.861181 -2.280059 -1.182470 1 -1.708760 -2.289850 0.409172 1 0.097023 -2.568219 0.347604 6 -0.772782 -2.074023 -0.112488 9 -2.172421 0.156734 -0.802731 1 0.346367 2.788297 -2.146102 1 -0.805648 4.027412 -1.566913 1 -1.379986 2.384755 -2.009562 6 -0.562233 2.957165 -1.558783 1 1.084156 3.325696 1.885735 1 0.628165 4.540778 0.663040 1 1.895658 3.338154 0.307455 6 0.938377 3.498709 0.814333 1 -1.807475 2.753207 2.047971 1 -2.699443 2.361305 0.560496 1 -2.017594 4.006720 0.789975 6 -1.861074 2.935292 0.969565 15 -0.331775 2.342034 0.152179 46 -0.398521 -0.100067 0.096880 ------------------------------------------------------------------ Complex: trans-me-Pd-Br (a) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -3198.91453626 Free Energy = -3198.805424 SCF Energy in THF = -3198.93335058 Energy with Large basis = -3201.74586817 Coordinates of Optimized Geometry Atom X Y Z 35 1.821449 0.120588 -1.177398 1 0.757528 2.866102 -2.033848 1 -0.145585 4.329083 -1.496153 1 -0.968119 3.036662 -2.425355 6 -0.203054 3.247010 -1.671828 1 0.457337 2.497611 2.050179 1 0.688492 4.013783 1.123690 1 1.633916 2.535328 0.718037 6 0.667445 2.917978 1.061983 1 -2.417236 2.834699 1.445550 1 -2.950144 3.041380 -0.236783 1 -1.940909 4.296508 0.535835 6 -2.127059 3.217724 0.462430 1 -3.217396 0.548867 -0.440302 1 -2.663602 0.331360 1.253503 1 -2.653000 -1.060148 0.119760 6 -2.508438 0.027499 0.212288 15 -0.611753 2.384216 -0.120171 46 -0.558263 0.190370 -0.400424 ------------------------------------------------------------------ Complex: trans-me-Pd-Cl (a) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -1087.82379491 Free Energy = -1087.713161 SCF Energy in THF = -1087.84378157 Energy with Large basis = -1087.92386218 Coordinates of Optimized Geometry Atom X Y Z 1 0.738663 2.852009 -2.041277 1 -0.135837 4.328992 -1.494875 1 -0.987590 3.052275 -2.419434 6 -0.212934 3.248413 -1.671947 1 0.469001 2.488578 2.042288 1 0.713173 4.000613 1.112326 1 1.632393 2.508134 0.697310 6 0.675486 2.905239 1.051808 1 -2.410194 2.837651 1.461553 1 -2.955711 3.051723 -0.215882 1 -1.937341 4.301699 0.553461 6 -2.126847 3.223659 0.477587 17 1.707272 0.198282 -1.152100 1 -3.226096 0.544006 -0.445163 1 -2.668751 0.305254 1.243712 1 -2.659790 -1.070724 0.092530 6 -2.513502 0.015669 0.198190 15 -0.619301 2.387494 -0.119400 46 -0.568814 0.197654 -0.412011 ------------------------------------------------------------------ Complex: trans-me-Pd-F (a) (Supporting Info) Charge: 0 Multiplicity: 1 SCF Energy = -727.441274569 Free Energy = -727.328457 SCF Energy in THF = -727.462174371 Energy with Large basis = -727.539120068 Coordinates of Optimized Geometry Atom X Y Z 9 1.318322 0.595186 -1.094444 1 0.679118 2.817297 -2.054941 1 -0.062751 4.351581 -1.463206 1 -1.038685 3.164989 -2.385775 6 -0.229029 3.284628 -1.659669 1 0.500653 2.441686 2.021981 1 0.828660 3.932657 1.083328 1 1.617811 2.373772 0.633297 6 0.709446 2.843106 1.025816 1 -2.382989 2.830385 1.514026 1 -2.963119 3.100439 -0.142779 1 -1.921804 4.322312 0.643783 6 -2.118534 3.248070 0.537530 1 -3.274770 0.458291 -0.482637 1 -2.695766 0.182548 1.187999 1 -2.667069 -1.155470 -0.001169 6 -2.535523 -0.069540 0.132436 15 -0.636987 2.411878 -0.117507 46 -0.619144 0.242807 -0.480384 ------------------------------------------------------------------