37 ./Min_1/3_CH3/ , Etot = -1660.47715372 Hartree, Zero point correction = 0.240358 Hartree C 0.020163 2.667904 -0.519513 C -1.006765 1.979006 0.125324 C -2.339617 2.327544 -0.071467 C -2.677175 3.391207 -0.914356 C -1.645868 4.088379 -1.546783 C -0.312618 3.728584 -1.352960 N -0.734773 0.860843 1.016349 C -0.240978 1.132757 2.388232 C 0.754537 2.240048 2.548125 Pd 0.542247 -0.536132 0.162184 O -0.905418 -1.890012 -0.194162 C -2.150855 -1.806840 0.086010 O -2.765642 -0.912879 0.651120 O 2.390851 0.459139 0.286703 C 2.963353 -0.525179 -0.280382 O 2.316444 -1.538955 -0.618401 C 4.473204 -0.416833 -0.572477 F 4.667611 0.424941 -1.606709 F 5.124056 0.073664 0.493180 F 4.995493 -1.601696 -0.886475 O -0.660844 0.437037 3.268084 C -2.920256 -3.071046 -0.404039 F -4.226937 -2.980023 -0.136530 F -2.778040 -3.224208 -1.734583 F -2.446397 -4.177444 0.196690 H -1.887493 4.915728 -2.204345 H 1.648041 2.026557 1.957666 H 0.339329 3.185299 2.193683 H 1.014211 2.315832 3.601475 H 1.051914 2.374119 -0.385185 H 0.473296 4.273242 -1.862222 C -4.123525 3.750105 -1.136724 H -3.117896 1.756189 0.421977 H -1.601642 0.291118 1.113529 H -4.218907 4.672306 -1.711609 H -4.640242 2.956048 -1.683808 H -4.647392 3.884184 -0.186923 34 ./Min_1/3_Cl/ , Etot = -2080.76694609 Hartree, Zero point correction = 0.203461 Hartree C 0.376854 -2.544915 -0.361890 C 1.217250 -1.626899 0.266404 C 2.600127 -1.685425 0.101407 C 3.134303 -2.692218 -0.695848 C 2.318370 -3.627953 -1.322938 C 0.938830 -3.543609 -1.149755 N 0.695150 -0.560247 1.103402 C 0.219258 -0.875160 2.474711 C -0.524901 -2.161045 2.661513 Pd -0.812880 0.512200 0.155333 O 0.340886 2.117513 -0.223662 C 1.565125 2.300422 0.099999 O 2.323639 1.568951 0.722071 O -2.419927 -0.836670 0.270612 C -3.162321 -0.009503 -0.349127 O -2.722627 1.103159 -0.708993 C -4.609166 -0.433439 -0.670743 F -4.593110 -1.384139 -1.624925 F -5.199022 -0.945984 0.420104 F -5.332911 0.595360 -1.107893 O 0.446834 -0.067234 3.327922 C 2.082444 3.677971 -0.414533 F 3.372459 3.854195 -0.115429 F 1.947965 3.763418 -1.751154 F 1.381542 4.682749 0.141436 H 2.756063 -4.400296 -1.941033 H -1.427089 -2.161237 2.045628 H 0.088201 -3.011396 2.357517 H -0.793166 -2.249714 3.711653 H -0.696206 -2.472763 -0.252557 H 0.294568 -4.259918 -1.644456 Cl 4.868210 -2.774212 -0.912298 H 3.243392 -0.952081 0.569772 H 1.421309 0.184029 1.195378 34 ./Min_1/3_F/ , Etot = -1720.40981033 Hartree, Zero point correction = 0.204843 Hartree C 0.969501 2.507374 -0.347514 C -0.310194 2.268569 0.152852 C -1.373644 3.116115 -0.154447 C -1.147832 4.228417 -0.961743 C 0.122532 4.498459 -1.461314 C 1.152729 3.626411 -1.141239 N -0.587741 1.121408 0.999538 C -0.161433 1.148506 2.422305 C 1.179083 1.744912 2.723070 Pd 0.103466 -0.661611 0.183737 O -1.732002 -1.366177 -0.251877 C -2.859589 -0.788395 -0.075317 O -3.106612 0.302101 0.421982 O 2.179520 -0.445608 0.409978 C 2.361071 -1.576257 -0.145414 O 1.391020 -2.267177 -0.523823 C 3.808420 -2.052553 -0.379505 F 4.304073 -1.439627 -1.471404 F 4.584363 -1.737290 0.667034 F 3.859687 -3.370440 -0.571733 O -0.912328 0.673415 3.224191 C -4.031040 -1.668349 -0.607658 F -5.212752 -1.079346 -0.402124 F -3.894082 -1.877908 -1.931230 F -4.046314 -2.864553 0.005701 H 0.319802 5.355661 -2.091510 H 1.961390 1.201853 2.188266 H 1.217997 2.787729 2.402433 H 1.348028 1.678984 3.795336 H 1.799272 1.843349 -0.151590 F 2.387900 3.868899 -1.628360 H -1.971262 4.888000 -1.205124 H -2.364724 2.896036 0.221184 H -1.616018 0.943344 0.993317 38 ./Min_1/3_OMe/ , Etot = -1735.70822126 Hartree, Zero point correction = 0.245622 Hartree C 0.181580 -2.597872 -0.447425 C 1.077345 -1.748626 0.191435 C 2.456031 -1.852128 -0.005264 C 2.948146 -2.842103 -0.858237 C 2.058335 -3.717197 -1.494543 C 0.693578 -3.587577 -1.287528 N 0.628553 -0.689889 1.082537 C 0.136494 -1.031425 2.439959 C -0.714807 -2.255250 2.574357 Pd -0.791740 0.521442 0.175677 O 0.492833 2.034424 -0.183015 C 1.727577 2.117838 0.136606 O 2.430460 1.327045 0.752341 O -2.503324 -0.697345 0.278559 C -3.179553 0.193689 -0.326887 O -2.657563 1.274892 -0.671972 C -4.655110 -0.112748 -0.651958 F -4.714564 -1.041139 -1.626228 F -5.280985 -0.601918 0.429805 F -5.300213 0.977354 -1.064747 O 0.442564 -0.290976 3.330309 C 2.351308 3.451297 -0.376258 F 3.650822 3.530197 -0.069397 F 2.234651 3.543457 -1.714731 F 1.727502 4.509310 0.171489 H 2.460263 -4.476701 -2.152846 H -1.616217 -2.149983 1.966755 H -0.178069 -3.138424 2.223422 H -0.983589 -2.369760 3.621912 H -0.884840 -2.483923 -0.314480 H 0.011173 -4.257922 -1.795719 O 4.263201 -3.021801 -1.128193 H 3.113304 -1.149512 0.486104 H 1.404710 -0.007803 1.208657 C 5.205053 -2.127040 -0.538582 H 6.178514 -2.436591 -0.911861 H 5.007853 -1.093494 -0.837945 H 5.190923 -2.203395 0.553098 34 ./Min_1/4_Br/ , Etot = -4194.68819647 Hartree, Zero point correction = 0.202984 Hartree C 1.768420 -1.054582 0.368750 C 1.441459 0.216874 0.839387 C 2.370395 1.254671 0.778197 C 3.640725 1.019661 0.262101 C 3.965863 -0.255123 -0.190106 C 3.038072 -1.293444 -0.143942 N 0.131368 0.518586 1.387049 C -0.214015 0.055765 2.755114 C 0.261799 -1.306528 3.155412 Pd -1.409743 -0.078929 0.126663 O -1.857388 1.789402 -0.478701 C -1.304673 2.886801 -0.124001 O -0.402739 3.080265 0.680499 O -1.373012 -2.163800 0.390284 C -2.328504 -2.290334 -0.440864 O -2.843129 -1.290825 -0.985083 C -2.808064 -3.714492 -0.784977 F -1.905531 -4.303863 -1.593387 F -2.918370 -4.454451 0.328309 F -3.985948 -3.694572 -1.406493 O -0.864884 0.797499 3.432572 C -1.924876 4.099470 -0.882079 F -1.357379 5.249092 -0.505402 F -1.746540 3.961645 -2.209939 F -3.245365 4.185891 -0.644197 Br 5.706654 -0.584952 -0.898637 H -0.154151 -2.059228 2.482070 H 1.350082 -1.368376 3.096405 H -0.068017 -1.497079 4.173976 H 1.038209 -1.852270 0.383471 H 3.298784 -2.275942 -0.513574 H 4.364409 1.821776 0.210763 H 2.096724 2.246000 1.118004 H -0.008536 1.552611 1.370837 37 ./Min_1/4_CH3/ , Etot = -1660.47709318 Hartree, Zero point correction = 0.240399 Hartree C 0.249976 3.808358 -0.931852 C 0.376509 2.634855 -0.201199 C -0.761462 2.050757 0.356230 C -2.013679 2.628262 0.164025 C -2.122131 3.803924 -0.573552 C -0.997257 4.414824 -1.130971 N -0.695388 0.823660 1.132955 Pd 0.354054 -0.675132 0.150667 O 1.959313 -1.870234 -0.728682 C 2.753503 -1.007098 -0.299597 C 4.265835 -1.112419 -0.580379 F 4.590028 -2.309056 -1.067972 C -1.113762 5.678326 -1.942476 C -0.192849 0.872095 2.527155 O -0.736437 0.168633 3.329665 C 0.964431 1.781693 2.803548 O -1.287288 -1.743480 -0.320999 C -2.507325 -1.484602 -0.037672 C -3.460781 -2.571499 -0.620714 F -3.209160 -3.767784 -0.057676 O 2.338071 -0.001306 0.358970 O -2.979732 -0.550835 0.596039 F 4.620045 -0.172845 -1.478989 F 4.967197 -0.899541 0.543959 F -4.742490 -2.266957 -0.393826 F -3.291002 -2.691930 -1.950695 H 1.822027 1.489763 2.193680 H 0.711271 2.813241 2.551667 H 1.214833 1.704375 3.859010 H 1.347186 2.173494 -0.079066 H 1.137211 4.256933 -1.365162 H -3.100671 4.246956 -0.719086 H -2.896054 2.153824 0.576162 H -1.645796 0.396685 1.166792 H -0.430767 6.448221 -1.573520 H -0.859440 5.493066 -2.990493 H -2.127577 6.079835 -1.909794 34 ./Min_1/4_Cl/ , Etot = -2080.76769262 Hartree, Zero point correction = 0.203599 Hartree C -0.974709 2.285257 0.097965 C -1.589125 1.132619 0.586990 C -2.960956 0.940464 0.428009 C -3.728652 1.911983 -0.205118 C -3.112002 3.066757 -0.675033 C -1.740072 3.259309 -0.530901 N -0.835109 0.085148 1.252077 C -0.368113 0.291413 2.646225 C 0.128843 1.657724 3.005627 Pd 0.809406 -0.529895 0.139571 O -0.002500 -2.294913 -0.390599 C -1.158304 -2.752621 -0.089968 O -2.037151 -2.255822 0.602059 O 2.106959 1.109092 0.376861 C 2.972730 0.534295 -0.357647 O 2.756501 -0.597187 -0.840658 C 4.281159 1.288667 -0.667031 F 4.037826 2.238585 -1.591162 F 4.749949 1.889542 0.436495 F 5.216520 0.466104 -1.139384 O -0.405596 -0.654837 3.378417 C -1.399262 -4.145523 -0.746979 F -2.603790 -4.630093 -0.430875 F -1.326637 -4.050610 -2.088410 F -0.471599 -5.029308 -0.339243 Cl -4.071934 4.293422 -1.471428 H 0.977412 1.926045 2.372414 H -0.652402 2.404773 2.852944 H 0.433967 1.645630 4.049362 H 0.094324 2.419811 0.188283 H -1.274512 4.156229 -0.916916 H -4.793256 1.771135 -0.335063 H -3.424034 0.028253 0.783594 H -1.400886 -0.791651 1.246584 38 ./Min_1/4_OMe/ , Etot = -1735.70744902 Hartree, Zero point correction = 0.245416 Hartree C 0.846530 2.306759 0.127754 C -0.390146 1.904758 0.621830 C -1.505204 2.736624 0.479569 C -1.374470 3.969629 -0.134685 C -0.128559 4.387027 -0.620447 C 0.982952 3.547060 -0.488843 N -0.581782 0.621080 1.272115 C -0.103491 0.426978 2.662275 C 1.209377 1.049574 3.025807 Pd 0.166518 -0.950448 0.141715 O -1.647627 -1.629546 -0.421402 C -2.795679 -1.160324 -0.110658 O -3.083045 -0.217797 0.615094 O 2.239857 -0.692573 0.408041 C 2.468611 -1.690053 -0.347889 O 1.534860 -2.339169 -0.862461 C 3.939169 -2.055951 -0.632117 F 4.496031 -1.104624 -1.407805 F 4.635640 -2.119555 0.513931 F 4.039992 -3.226499 -1.259720 O -0.792295 -0.227494 3.391483 C -3.937524 -1.948175 -0.821551 F -5.140422 -1.567432 -0.380163 F -3.891584 -1.723113 -2.151132 F -3.817299 -3.270686 -0.619202 O -0.100712 5.608715 -1.205847 H 2.001032 0.646775 2.390316 H 1.177362 2.130226 2.875941 H 1.417787 0.821879 4.068605 H 1.705167 1.653428 0.202973 H 1.951114 3.838237 -0.870273 H -2.226833 4.625576 -0.255753 H -2.472435 2.406555 0.838586 H -1.598365 0.388861 1.266747 C 1.130126 6.077324 -1.748561 H 0.914586 7.059285 -2.163776 H 1.895251 6.169551 -0.971287 H 1.488275 5.415383 -2.543130 34 ./Min_1/H/ , Etot = -1621.14315696 Hartree, Zero point correction = 0.213295 Hartree Pd 0.270599 -0.478789 0.162728 O 2.302481 0.047137 0.303906 C 2.633301 -1.082727 -0.178245 C 4.130791 -1.361685 -0.415935 F 4.861135 -0.932221 0.623793 N -0.646917 1.244139 0.876026 C -0.595566 2.332545 -0.086974 C -1.795807 2.967937 -0.402950 C -1.795028 4.013855 -1.321909 C -0.605033 4.419121 -1.920996 C 0.587985 3.769528 -1.605983 C 0.599556 2.720854 -0.692273 O -0.763859 0.947149 3.145713 C -0.151433 1.465471 2.256775 C 1.083854 2.297092 2.414976 O 1.768477 -1.931561 -0.480890 O -1.456383 -1.460782 -0.166391 C -2.649866 -1.054564 0.050412 C -3.694498 -2.121166 -0.398165 F -3.607413 -2.327366 -1.727205 F 4.361224 -2.661736 -0.595018 F 4.537343 -0.698449 -1.516442 O -3.039457 0.003465 0.525373 F -3.479000 -3.294573 0.221116 F -4.941527 -1.727568 -0.122109 H -0.607022 5.231389 -2.637637 H 1.916750 1.830907 1.884127 H 0.935267 3.293381 1.994505 H 1.312909 2.368739 3.475665 H 1.522015 2.203134 -0.467524 H 1.513786 4.071714 -2.080252 H -2.727333 4.506129 -1.570141 H -2.718830 2.633968 0.055057 H -1.632132 0.912327 0.957263 37 ./Min_2a/3_CH3/ , Etot = -1660.48371420 Hartree, Zero point correction = 0.240532 Hartree C -4.958835 -1.240630 -1.150373 C -3.755598 -0.728033 -0.658191 C -2.856149 -1.556139 0.009684 C -3.125781 -2.913893 0.178429 C -4.329213 -3.423793 -0.295986 C -5.237672 -2.595606 -0.951750 N -1.627151 -0.984676 0.455534 C -1.093616 -1.057261 1.671499 O 0.015236 -0.514177 1.949263 Pd 1.381531 0.192520 0.618650 O 3.068432 0.435156 -0.629457 C 3.393899 -0.755268 -0.373259 C 4.701127 -1.331919 -0.950901 F 5.704188 -1.128935 -0.075804 H -6.168114 -3.008702 -1.324450 C -1.783275 -1.771664 2.796454 O 2.676689 -1.469532 0.379866 O 0.524689 2.017702 0.575693 C -0.487237 2.209613 -0.178658 O -1.109687 1.403321 -0.858945 F 4.588291 -2.648670 -1.162482 F 5.020507 -0.737635 -2.104241 C -0.972262 3.687866 -0.130347 F -1.657278 3.892331 1.018175 F 0.045239 4.559002 -0.166224 F -1.794268 3.964872 -1.150213 H -1.398278 -2.791698 2.870327 H -1.535122 -1.254199 3.722077 H -2.861547 -1.813721 2.654079 H -2.398806 -3.562661 0.649425 H -4.551122 -4.476783 -0.169761 C -5.924165 -0.338180 -1.874917 H -1.218003 -0.276853 -0.172603 H -3.503611 0.317208 -0.799262 H -6.812720 -0.884094 -2.195408 H -6.246214 0.487926 -1.234796 H -5.457144 0.101353 -2.760626 34 ./Min_2a/3_Cl/ , Etot = -2080.77469844 Hartree, Zero point correction = 0.203802 Hartree C -4.821352 0.669364 -1.419476 C -3.537128 0.793107 -0.900670 C -2.994382 -0.262594 -0.166234 C -3.711696 -1.442688 0.024094 C -5.000082 -1.531258 -0.490395 C -5.569334 -0.487372 -1.211091 N -1.666983 -0.125365 0.327733 C -1.230852 -0.353187 1.566373 O -0.018598 -0.192373 1.883220 Pd 1.561945 0.019114 0.614580 O 3.290120 -0.311662 -0.548014 C 3.210235 -1.538231 -0.267793 C 4.287455 -2.515750 -0.776524 F 5.208337 -2.706054 0.186656 H -6.571436 -0.583943 -1.606591 C -2.153825 -0.794515 2.664058 O 2.269953 -1.969913 0.454804 O 1.336740 2.020361 0.507994 C 0.467820 2.508378 -0.288686 O -0.363423 1.927378 -0.976964 F 3.744502 -3.701540 -1.079651 F 4.901697 -2.034647 -1.860027 C 0.491315 4.064652 -0.290458 F -0.133397 4.517493 0.820553 F 1.738208 4.553961 -0.294008 F -0.154916 4.559742 -1.352888 H -2.132352 -1.884456 2.742509 H -1.776454 -0.386524 3.600481 H -3.180365 -0.476362 2.491274 H -3.273975 -2.285325 0.540047 Cl -5.912165 -3.007048 -0.236142 H -5.248939 1.485516 -1.988738 H -1.027788 0.410526 -0.281001 H -2.949741 1.688327 -1.061612 34 ./Min_2a/3_F/ , Etot = -1720.41690341 Hartree, Zero point correction = 0.205141 Hartree C -4.945626 -1.228197 -1.163141 C -3.769177 -0.674362 -0.688200 C -2.883589 -1.508060 -0.002517 C -3.167048 -2.862334 0.172889 C -4.367577 -3.377829 -0.308593 C -5.273489 -2.563780 -0.982546 N -1.660444 -0.940640 0.451229 C -1.127725 -1.024626 1.669528 O -0.018138 -0.487279 1.946515 Pd 1.367404 0.191974 0.616853 O 3.062540 0.394940 -0.623874 C 3.365392 -0.799444 -0.358241 C 4.664667 -1.405144 -0.923824 F 5.660983 -1.233033 -0.034954 F -5.810444 -0.430449 -1.823963 C -1.820499 -1.740610 2.791377 O 2.630130 -1.494577 0.395963 O 0.549743 2.033679 0.552170 C -0.472025 2.240096 -0.184009 O -1.134090 1.437182 -0.831493 F 4.519989 -2.717342 -1.144399 F 5.012645 -0.812490 -2.069154 C -0.904451 3.735359 -0.165268 F -1.514813 4.007368 1.010073 F 0.142002 4.563210 -0.290974 F -1.770567 4.004477 -1.148601 H -1.439269 -2.762399 2.861521 H -1.568775 -1.227910 3.718668 H -2.899291 -1.777034 2.651570 H -2.448699 -3.510661 0.656096 H -4.591080 -4.428753 -0.173236 H -1.253963 -0.218117 -0.165338 H -3.541985 0.371468 -0.851386 H -6.207146 -2.946542 -1.372946 38 ./Min_2a/3_OMe/ , Etot = -1735.71322755 Hartree, Zero point correction = 0.245650 Hartree C -3.600131 -0.557253 -0.370470 C -2.684693 -1.413708 0.225886 C -2.974009 -2.768591 0.407891 C -4.217685 -3.242589 0.012370 C -5.159968 -2.399611 -0.576194 C -4.844240 -1.052025 -0.776253 N -1.414553 -0.878607 0.594290 C -0.824884 -0.959269 1.783738 C -1.485807 -1.635624 2.949129 O 0.315338 -0.456925 2.001966 Pd 1.653227 0.176734 0.606922 O 2.865317 -1.542930 0.333584 C 3.577284 -0.868630 -0.460090 C 4.828511 -1.509183 -1.092070 F 4.644131 -2.820161 -1.289815 O 0.873700 2.035741 0.572706 C -0.162650 2.257538 -0.139957 C -0.571477 3.759256 -0.110532 F 0.485217 4.573587 -0.243791 O 3.293102 0.332396 -0.715363 O -0.851840 1.465730 -0.770504 F -1.444038 4.046652 -1.083305 F -1.165531 4.036226 1.072550 F 5.123015 -0.936002 -2.262527 F 5.879121 -1.350572 -0.264721 H -1.138656 -2.669728 3.014090 H -1.170964 -1.120561 3.855600 H -2.570564 -1.635645 2.860759 H -2.233013 -3.437296 0.824629 H -4.457402 -4.290560 0.146866 H -1.014090 -0.190763 -0.062114 H -3.360452 0.485946 -0.532836 H -6.116389 -2.799839 -0.880783 O -5.675527 -0.143457 -1.345828 C -6.958907 -0.576153 -1.782168 H -7.441301 0.305221 -2.199194 H -6.875460 -1.346617 -2.555311 H -7.554283 -0.956602 -0.945857 34 ./Min_2a/4_Br/ , Etot = -4194.69520922 Hartree, Zero point correction = 0.203227 Hartree C -4.381060 0.374764 -0.642166 C -3.048608 0.570765 -0.296868 C -2.354255 -0.425616 0.391256 C -2.982329 -1.629137 0.707090 C -4.319717 -1.823834 0.376448 C -5.009176 -0.817665 -0.292750 N -0.983016 -0.200755 0.700156 C -0.390630 -0.323799 1.886451 O 0.843124 -0.097447 2.040466 Pd 2.247807 0.053439 0.573494 O 3.829249 -0.328290 -0.770511 C 3.817880 -1.532464 -0.398581 C 4.837484 -2.532559 -0.977782 F 5.774275 -2.807302 -0.052211 Br -6.843826 -1.085895 -0.754000 C -1.154593 -0.720096 3.115619 O 2.988311 -1.928166 0.466488 O 1.954460 2.037238 0.354002 C 0.969392 2.448994 -0.344065 O 0.069477 1.803695 -0.870269 F 4.228203 -3.679312 -1.312384 F 5.441767 -2.037117 -2.059128 C 0.928424 4.001046 -0.451339 F 0.268610 4.493991 0.623193 F 2.147886 4.551261 -0.475561 F 0.270784 4.392807 -1.549871 H -1.075668 -1.800372 3.261414 H -0.686262 -0.234486 3.970409 H -2.207340 -0.451045 3.049332 H -2.428329 -2.423319 1.190701 H -4.812021 -2.755202 0.621533 H -4.924464 1.144414 -1.173608 H -0.447353 0.316431 -0.015637 H -2.540218 1.489432 -0.563561 37 ./Min_2a/4_CH3/ , Etot = -1660.48327283 Hartree, Zero point correction = 0.240622 Hartree Pd 1.431858 0.123421 0.599902 O -0.015681 -0.397750 1.930315 C -1.189003 -0.789539 1.663365 N -1.712471 -0.673152 0.446478 C -3.012246 -1.076765 0.019104 C -3.474059 -2.375593 0.215224 C -4.741461 -2.731817 -0.237157 C -5.554842 -1.817239 -0.910736 C -5.055619 -0.527655 -1.127076 C -3.799476 -0.151752 -0.668335 O 0.791088 2.034610 0.500691 C -0.175465 2.322458 -0.282419 C -0.465268 3.851857 -0.297933 F -1.315813 4.177422 -1.278923 O 3.154557 0.139616 -0.627355 C 3.337064 -1.072126 -0.334033 C 4.578235 -1.814612 -0.865914 F 4.287131 -3.094410 -1.132213 O 2.529669 -1.678637 0.422702 C -6.932847 -2.200187 -1.385013 O -0.878618 1.574694 -0.950336 F -1.030436 4.215387 0.874999 F 0.654072 4.572601 -0.460162 F 5.046168 -1.240720 -1.977345 F 5.548033 -1.788047 0.067835 C -1.966008 -1.379525 2.803728 H -1.734731 -2.443971 2.891239 H -1.637798 -0.890462 3.719687 H -3.039906 -1.264833 2.667761 H -2.842197 -3.111661 0.696021 H -5.092919 -3.745439 -0.079703 H -5.659377 0.196254 -1.663270 H -7.046268 -3.284120 -1.444555 H -7.699059 -1.823410 -0.699547 H -7.143186 -1.780449 -2.371378 H -1.211013 -0.048164 -0.202097 H -3.416259 0.845559 -0.847673 34 ./Min_2a/4_Cl/ , Etot = -2080.77454629 Hartree, Zero point correction = 0.203809 Hartree C -3.572797 0.171886 -0.503238 C -2.837213 -0.801154 0.175703 C -3.390724 -2.057164 0.418247 C -4.696720 -2.329736 0.024643 C -5.428750 -1.347411 -0.634036 C -4.872698 -0.101799 -0.911285 N -1.498671 -0.492406 0.550686 C -0.942726 -0.626953 1.753434 C -1.716750 -1.146970 2.929291 O 0.261079 -0.310625 1.970788 Pd 1.701073 0.087271 0.586728 O 2.668275 -1.786144 0.420301 C 3.491368 -1.251901 -0.373537 C 4.663869 -2.086690 -0.923796 F 4.272768 -3.342478 -1.175957 O 1.194221 2.036382 0.455623 C 0.215599 2.375368 -0.289838 C 0.028844 3.919975 -0.335645 F 1.194011 4.568084 -0.465827 O 3.379102 -0.036808 -0.688867 O -0.573286 1.664168 -0.901409 F -0.766993 4.283840 -1.348430 F -0.552646 4.330555 0.814440 F 5.150809 -1.554311 -2.047094 F 5.649850 -2.126910 -0.008232 H -1.557402 -2.224061 3.023665 H -1.320543 -0.672307 3.825626 H -2.784486 -0.957583 2.833694 H -2.801877 -2.830370 0.894294 H -5.135178 -3.300852 0.211374 H -5.451054 0.646446 -1.436573 H -0.979205 0.095106 -0.120490 H -3.120215 1.132965 -0.714822 Cl -7.071873 -1.689794 -1.136019 34 ./Min_2a/4_H/ , Etot = -1621.14982049 Hartree, Zero point correction = 0.213417 Hartree C -3.931301 -0.748001 -0.929218 C -3.045266 -1.584289 -0.248274 C -3.302197 -2.950113 -0.137550 C -4.474968 -3.473373 -0.675220 C -5.373126 -2.643038 -1.342010 C -5.093415 -1.283828 -1.474995 N -1.845706 -1.013212 0.270047 C -1.370890 -1.115909 1.508369 C -2.108404 -1.867472 2.577593 O -0.282121 -0.572944 1.855421 Pd 1.144024 0.186845 0.619005 O 2.479464 -1.446983 0.422901 C 3.227202 -0.704390 -0.270855 C 4.579643 -1.243064 -0.776232 F 4.514335 -2.560728 -1.000113 O 0.258907 1.999327 0.566330 C -0.704332 2.187859 -0.248190 C -1.248029 3.645559 -0.229700 F -0.421039 4.515045 0.359018 O 2.894032 0.485025 -0.522596 O -1.263703 1.383145 -0.984801 F -1.489924 4.076919 -1.476686 F -2.419624 3.662627 0.448682 F 4.948458 -0.632944 -1.906371 F 5.524706 -1.018739 0.156289 H -1.718955 -2.886538 2.641176 H -1.909793 -1.375484 3.528671 H -3.178263 -1.912492 2.382337 H -2.583426 -3.600640 0.344261 H -4.675807 -4.534343 -0.587595 H -5.782042 -0.635548 -2.003226 H -1.412185 -0.287099 -0.321506 H -3.698306 0.305046 -1.030278 H -6.280748 -3.055103 -1.766083 38 ./Min_2a/4_OMe/ , Etot = -1735.71354517 Hartree, Zero point correction = 0.245648 Hartree C -3.588607 0.016332 -0.400882 C -2.793574 -0.945831 0.213718 C -3.291607 -2.235671 0.412556 C -4.589000 -2.544140 0.038808 C -5.398506 -1.574118 -0.565508 C -4.888617 -0.292772 -0.794048 N -1.454537 -0.601433 0.569955 C -0.887615 -0.719598 1.766122 C -1.644735 -1.261736 2.943070 O 0.311854 -0.377379 1.981176 Pd 1.716085 0.101966 0.591164 O 2.773628 -1.721959 0.388063 C 3.558398 -1.137539 -0.408500 C 4.761861 -1.906646 -0.987186 F 4.443282 -3.187684 -1.211922 O 1.106670 2.024292 0.496666 C 0.128177 2.325187 -0.266652 C -0.138544 3.858756 -0.281859 F 0.990302 4.566574 -0.430239 O 3.385571 0.074886 -0.705481 O -0.603904 1.587116 -0.913683 F -0.975835 4.198594 -1.269879 F -0.711414 4.225544 0.887152 F 5.178461 -1.360737 -2.132844 F 5.778775 -1.873187 -0.105139 H -1.463763 -2.335963 3.030186 H -1.256826 -0.783430 3.841090 H -2.716433 -1.095196 2.848376 H -2.658923 -3.001289 0.843740 H -4.991624 -3.537985 0.186834 H -5.486861 0.469780 -1.271905 H -0.950115 -0.021707 -0.115856 H -3.184465 1.004714 -0.583071 O -6.652028 -1.975146 -0.901868 C -7.513032 -1.039876 -1.542362 H -8.444894 -1.571272 -1.723469 H -7.705489 -0.174392 -0.900239 H -7.092808 -0.704137 -2.495734 37 ./Min_2b/3_CH3/ , Etot = -1660.50212159 Hartree, Zero point correction = 0.239938 Hartree C -2.005617 1.423384 2.354767 C -2.414474 1.986223 1.143529 C -1.432302 2.466483 0.271492 C -0.087027 2.370303 0.607696 C 0.318666 1.823558 1.825111 C -0.654922 1.348155 2.696659 N 0.899716 2.875735 -0.308424 C 1.374531 2.252458 -1.382356 C 2.407444 2.960891 -2.206091 O 1.019250 1.108224 -1.776702 Pd 0.088731 -0.388298 -0.734360 O -1.277583 -1.863150 0.058769 C -2.230033 -1.242029 -0.485626 C -3.669496 -1.740784 -0.248379 F -3.746999 -3.070611 -0.407523 O -2.031877 -0.215377 -1.183783 O 1.856823 -1.161522 -0.117864 C 2.877941 -0.494570 0.279819 C 4.032198 -1.476172 0.661232 F 4.452649 -2.167982 -0.420763 F -4.051284 -1.449200 1.011109 F -4.533210 -1.160913 -1.089843 O 3.055317 0.702720 0.385870 F 3.634666 -2.373460 1.587392 F 5.092645 -0.823522 1.159938 H 1.373045 1.748338 2.053336 H -0.360869 0.906528 3.641194 H -2.752748 1.036960 3.038907 C -3.870839 2.080018 0.769855 H -1.711303 2.897783 -0.682720 H 2.127971 2.898682 -3.258007 H 2.526444 4.004426 -1.917915 H 3.356394 2.436547 -2.074340 H 1.316404 3.769969 -0.087320 H -4.494884 1.519091 1.466670 H -4.208760 3.120662 0.776783 H -4.039387 1.689124 -0.236390 34 ./Min_2b/3_Cl/ , Etot = -2080.77406575 Hartree, Zero point correction = 0.203419 Hartree C 2.477487 1.770317 0.994188 C 2.120881 1.126850 2.174822 C 0.776028 1.056058 2.531192 C -0.205229 1.612965 1.716552 C 0.179582 2.242388 0.533056 C 1.517674 2.337075 0.163387 N -0.816675 2.828431 -0.321139 C -1.419393 2.222109 -1.351401 O -1.135388 1.079365 -1.775539 Pd -0.285003 -0.476743 -0.747129 O 0.954350 -1.991736 0.055527 C 1.941157 -1.444381 -0.505802 C 3.351610 -2.019443 -0.273217 F 4.235659 -1.496361 -1.125166 Cl 4.162948 1.860360 0.533591 C -2.506748 2.976067 -2.056867 O -2.086910 -1.092202 -0.107464 C -3.021046 -0.326935 0.323776 C -4.269917 -1.175594 0.722327 F -3.959348 -2.069880 1.680937 O 1.785224 -0.418809 -1.222066 O -3.051766 0.883487 0.455423 F 3.348735 -3.351154 -0.419521 F 3.751183 -1.735897 0.982802 F -5.256281 -0.399512 1.191057 F -4.748950 -1.852975 -0.339378 H -2.471575 4.048037 -1.860486 H -2.434582 2.790850 -3.127847 H -3.458172 2.573808 -1.699546 H -1.256090 1.541510 1.960786 H -1.216118 3.707202 -0.024479 H 1.800449 2.817317 -0.763085 H 2.885167 0.683814 2.799087 H 0.492099 0.548816 3.444715 34 ./Min_2b/3_F1/ , Etot = -1720.41538688 Hartree, Zero point correction = 0.204896 Hartree C 0.745051 1.424586 2.445921 C -0.276757 1.797718 1.589204 C 0.078999 2.400247 0.381886 C 1.410001 2.637648 0.053136 C 2.409181 2.241962 0.938874 C 2.084014 1.627685 2.144425 N -0.956868 2.803632 -0.528605 C -1.431741 2.077933 -1.548271 O -0.974959 0.972151 -1.916776 Pd 0.072158 -0.395713 -0.805302 O 2.115930 -0.085316 -1.299672 C 2.409889 -1.037631 -0.527215 C 3.891736 -1.375865 -0.275594 F 0.422561 0.829640 3.612899 C -2.592099 2.640256 -2.313888 O 1.510110 -1.682451 0.072493 O -1.627499 -1.234610 -0.145287 C -2.681434 -0.598036 0.213323 C -3.818837 -1.601511 0.584029 O -2.893930 0.599285 0.281139 F -4.250934 -2.241452 -0.523715 H -2.711056 3.714426 -2.169276 H -2.464672 2.418607 -3.372657 H -3.488639 2.125899 -1.958205 H -1.311852 1.594402 1.825108 H 3.448725 2.399700 0.682318 H -1.491609 3.623052 -0.278493 F -3.399616 -2.528552 1.461968 F -4.868316 -0.967936 1.124349 H 1.655599 3.095490 -0.895699 F 4.046090 -2.648665 0.093900 F 4.627470 -1.150846 -1.370731 F 4.366254 -0.587687 0.714620 H 2.845497 1.302863 2.841263 38 ./Min_2b/3_OMe/ , Etot = -1735.71538373 Hartree, Zero point correction = 0.245797 Hartree C 2.104965 1.623817 1.373697 C 1.601006 0.993311 2.518098 C 0.237331 0.989430 2.768550 C -0.655156 1.593614 1.881612 C -0.141044 2.206971 0.745677 C 1.228982 2.253192 0.487058 N -1.036525 2.807118 -0.205018 C -1.438628 2.247637 -1.352506 O -1.002169 1.168899 -1.818044 Pd -0.145536 -0.390021 -0.802316 O 1.131863 -1.874436 -0.002043 C 2.116535 -1.274793 -0.507523 C 3.532993 -1.832369 -0.267396 F 4.467027 -1.017209 -0.773342 O 3.447410 1.552959 1.194576 C 4.010523 2.159193 0.031901 C -2.476269 2.977308 -2.151912 O -1.914517 -1.137771 -0.218960 C -2.967254 -0.473363 0.087618 C -4.087133 -1.430256 0.607026 F -3.858786 -1.719370 1.909271 O 1.952245 -0.232942 -1.199163 O -3.182923 0.724491 0.071775 F 3.761688 -1.980093 1.044992 F 3.659280 -3.033947 -0.856230 F -5.293924 -0.851582 0.525108 F -4.139473 -2.587971 -0.068688 H -2.572548 4.023442 -1.859777 H -2.229198 2.907821 -3.210688 H -3.426269 2.464368 -1.983098 H -1.724446 1.553133 2.035539 H -1.568753 3.606194 0.107791 H 1.579239 2.730959 -0.415644 H 2.298330 0.503295 3.185622 H -0.142315 0.489028 3.650754 H 5.078685 1.962526 0.087553 H 3.601735 1.709908 -0.876095 H 3.837162 3.240292 0.033180 34 ./Min_2b/4_Br/ , Etot = -4194.69463782 Hartree, Zero point correction = 0.202768 Hartree C 0.905011 1.988136 1.195449 C -0.237829 2.148107 0.419629 C -0.136347 2.115811 -0.971878 C 1.098352 1.954866 -1.592405 C 2.245064 1.794391 -0.821156 C 2.133901 1.802544 0.565579 N -1.317778 2.261929 -1.776590 C -2.081925 1.262271 -2.235133 O -1.826568 0.043789 -2.103463 Pd -0.665946 -0.855823 -0.671183 O 1.230660 -1.139936 -1.577589 C 1.620887 -1.689777 -0.510845 C 3.070929 -2.202008 -0.418888 Br 3.697123 1.534681 1.628882 C -3.333143 1.632922 -2.974171 O 0.835128 -1.832291 0.462326 O -2.230245 -0.997499 0.579302 C -3.116153 -0.090032 0.767581 C -4.186797 -0.587795 1.789522 O -3.214936 1.026108 0.290638 F -4.800070 -1.700216 1.340787 H -3.326962 2.666632 -3.321108 H -3.463856 0.957532 -3.818784 H -4.167754 1.488004 -2.283508 H -1.210560 2.262069 0.879020 H 0.837674 1.988280 2.274857 H 3.205355 1.641753 -1.293767 H -1.700105 3.192017 -1.869702 F -3.620394 -0.875407 2.977777 F -5.128279 0.341879 1.999438 H 1.158780 1.921572 -2.672694 F 3.428794 -2.428575 0.845332 F 3.189549 -3.351341 -1.109659 F 3.917298 -1.305825 -0.951902 37 ./Min_2b/4_CH3/ , Etot = -1660.48359522 Hartree, Zero point correction = 0.240499 Hartree C 2.170837 1.285711 2.125367 C 0.833128 1.051904 2.471642 C -0.207668 1.565695 1.709529 C 0.086795 2.325559 0.575159 C 1.405214 2.590471 0.225802 C 2.437816 2.068384 1.000227 N -0.981258 2.848404 -0.234574 C -1.534453 2.245854 -1.292538 C -2.702956 2.924993 -1.943040 C 3.286519 0.695019 2.947858 O -1.146218 1.163348 -1.791152 Pd -0.102313 -0.325044 -0.848750 O -1.791279 -1.175763 -0.171282 C -2.816002 -0.549596 0.278532 O -3.020837 0.644001 0.403758 O 1.924248 -0.005773 -1.397391 C 2.237028 -0.998386 -0.686902 O 1.354268 -1.678969 -0.101565 C 3.719255 -1.393145 -0.542550 F 4.047379 -2.298383 -1.481679 F 4.516592 -0.325786 -0.692558 F 3.955973 -1.930531 0.661489 C -3.905735 -1.564819 0.748228 F -3.495735 -2.198652 1.868498 F -5.059508 -0.944449 1.030755 F -4.159042 -2.498094 -0.185890 H -2.783807 3.977401 -1.669170 H -2.618378 2.827517 -3.024741 H -3.601580 2.395726 -1.616535 H -1.241065 1.363352 1.957514 H 0.604100 0.441759 3.338187 H 3.464772 2.255504 0.709414 H 3.262687 1.078243 3.972115 H 3.195509 -0.392897 3.003656 H 4.262486 0.930345 2.521140 H -1.460512 3.668656 0.107853 H 1.619902 3.170025 -0.663257 34 ./Min_2b/4_Cl/ , Etot = -2080.77406788 Hartree, Zero point correction = 0.203340 Hartree C 0.889039 1.339209 2.178678 C -0.191654 1.773176 1.419925 C 0.033278 2.366924 0.176717 C 1.327146 2.556048 -0.298370 C 2.411881 2.126541 0.458477 C 2.179810 1.510979 1.683927 N -1.081914 2.797101 -0.621247 C -1.716228 2.062720 -1.544210 O -1.371634 0.917015 -1.913622 Pd -0.274390 -0.458272 -0.859305 O 1.722724 -0.245764 -1.551058 C 2.058248 -1.168810 -0.759315 C 3.535392 -1.601102 -0.688476 Cl 3.540241 0.929130 2.619326 C -2.925909 2.666765 -2.193042 O 1.197974 -1.745343 -0.043117 O -1.935878 -1.185405 0.004733 C -2.906182 -0.478024 0.454278 C -4.010453 -1.400357 1.061188 O -3.053547 0.730798 0.482874 F -4.406509 -2.339316 0.182861 H -2.969859 3.749987 -2.075675 H -2.934348 2.405977 -3.250560 H -3.800953 2.215728 -1.718088 H -1.207252 1.626145 1.761838 H 0.732997 0.854388 3.132830 H 3.421899 2.243126 0.090523 H -1.529953 3.663291 -0.358744 F -3.544963 -2.028380 2.160841 F -5.090579 -0.693887 1.420785 H 1.483914 3.007517 -1.269601 F 3.808598 -2.205958 0.468701 F 3.804995 -2.457050 -1.692178 F 4.343065 -0.537122 -0.818945 34 ./Min_2b/4_H/ , Etot = -1621.14858933 Hartree, Zero point correction = 0.213153 Hartree C 0.736682 1.175905 2.715093 C -0.262946 1.641808 1.866161 C 0.095864 2.368460 0.730412 C 1.429410 2.647838 0.446288 C 2.421475 2.174425 1.300053 C 2.076376 1.437233 2.430293 N -0.929415 2.859105 -0.151577 C -1.391653 2.238568 -1.241858 O -0.934775 1.169740 -1.709249 Pd 0.088765 -0.300385 -0.716010 O 2.137655 0.053530 -1.149979 C 2.422026 -0.967646 -0.467518 C 3.899889 -1.329617 -0.225165 C -2.537477 2.877559 -1.968925 O 1.515042 -1.668494 0.053455 O -1.621328 -1.191894 -0.155258 C -2.683914 -0.592226 0.239305 C -3.807603 -1.633995 0.541216 O -2.910671 0.594078 0.393454 F -4.168605 -2.281564 -0.585462 H -2.664620 3.929635 -1.711954 H -2.384914 2.772350 -3.042352 H -3.439315 2.325861 -1.691758 H -1.307460 1.426421 2.046631 H 0.468995 0.595597 3.589512 H 3.462250 2.368745 1.073275 H -1.460544 3.658391 0.162685 F -3.396909 -2.553375 1.435014 F -4.900946 -1.040264 1.038706 H 1.682246 3.202976 -0.448114 F 4.055883 -2.644338 -0.049529 F 4.665525 -0.937524 -1.250230 F 4.338145 -0.700836 0.887373 H 2.852067 1.059563 3.085238 38 ./Min_2b/4_OMe/ , Etot = -1735.71473231 Hartree, Zero point correction = 0.245594 Hartree C 1.001816 0.868147 2.274467 C -0.109036 1.443096 1.662619 C 0.059486 2.321433 0.595258 C 1.340940 2.664126 0.162378 C 2.448841 2.101584 0.771430 C 2.285694 1.182713 1.816060 N -1.087172 2.879383 -0.068313 C -1.742999 2.332100 -1.097538 O -1.410275 1.277924 -1.689206 Pd -0.280488 -0.257327 -0.937557 O 1.706176 0.106157 -1.604274 C 2.066268 -0.928818 -0.983348 C 3.553380 -1.332161 -0.964934 O 3.428112 0.643380 2.308507 C 3.324615 -0.414312 3.259213 C -2.970257 3.039586 -1.591106 O 1.223659 -1.648163 -0.382765 O -1.923744 -1.161678 -0.216613 C -2.898013 -0.569504 0.370715 C -3.991619 -1.608352 0.775322 O -3.059146 0.606301 0.642730 F -4.431126 -2.296670 -0.295379 H -3.019087 4.077910 -1.261589 H -2.998717 2.992776 -2.679036 H -3.832279 2.494517 -1.198373 H -1.109639 1.189821 1.986535 H 0.852574 0.164263 3.080253 H 3.450565 2.326920 0.429979 H -1.520188 3.689512 0.351451 F -3.500465 -2.494765 1.665890 F -5.049442 -1.008875 1.338090 H 1.461930 3.340850 -0.674220 F 3.798550 -2.215628 -1.950821 F 4.343795 -0.268928 -1.148303 F 3.875516 -1.907616 0.202255 H 4.345237 -0.737930 3.450600 H 2.871219 -0.065159 4.192102 H 2.746654 -1.248988 2.852292 37 ./Min_3/3_CH3/ , Etot = -1660.48906538 Hartree, Zero point correction = 0.239786 Hartree Pd 0.511516 -0.411208 0.069940 O 2.426796 0.351932 0.542274 C 2.948880 -0.551536 -0.174722 O 2.242068 -1.407564 -0.758440 O -1.083169 -1.401443 -0.696180 C -1.758132 -2.159015 0.070148 C -2.876117 -2.923723 -0.694039 F -3.881920 -2.062883 -0.979099 N -0.658906 0.918955 1.027281 C -1.135394 0.791815 2.228702 O -1.142499 -0.349863 2.866329 C -0.772918 2.140773 0.291285 C 0.306264 3.025761 0.247670 C 0.182570 4.190954 -0.499418 C -0.994125 4.461190 -1.198054 C -2.070412 3.570280 -1.170515 C -1.943062 2.399632 -0.417156 C -1.714633 1.929395 3.010650 C 4.480363 -0.555576 -0.353097 F 4.916103 -1.734275 -0.802391 F 4.827926 0.394204 -1.244488 F 5.095725 -0.283855 0.806625 O -1.661670 -2.318883 1.284921 F -2.431910 -3.436119 -1.850470 F -3.383242 -3.919397 0.037422 H -2.804670 1.843687 3.003751 H -1.384022 1.835888 4.045873 H -1.429191 2.895545 2.603401 H -2.748463 1.674061 -0.388028 C -3.337957 3.843977 -1.938725 H 1.218292 2.788281 0.780404 H -1.120964 -1.145070 2.248092 H -1.073723 5.372061 -1.780705 H 1.008433 4.890964 -0.541941 H -3.282764 4.796584 -2.467394 H -3.524540 3.057983 -2.675902 H -4.204095 3.876813 -1.271759 34 ./Min_3/3_Cl/ , Etot = -2080.77982442 Hartree, Zero point correction = 0.203081 Hartree Pd -0.739009 0.340047 0.078826 O -2.340833 -0.963960 0.526202 C -3.087870 -0.286917 -0.240484 O -2.654095 0.727886 -0.836543 O 0.490312 1.754406 -0.688288 C 0.838667 2.732065 0.046364 C 1.649834 3.803091 -0.736956 F 2.915833 3.356372 -0.905923 N 0.742223 -0.527889 1.138439 C 1.132107 -0.192404 2.333350 O 0.794130 0.936114 2.894099 C 1.214540 -1.717436 0.501865 C 0.419486 -2.864577 0.497009 C 0.882786 -4.005699 -0.149651 C 2.119821 -4.009597 -0.790737 C 2.888375 -2.849139 -0.782931 C 2.447847 -1.693460 -0.148474 C 1.998702 -1.062244 3.190784 C -4.537627 -0.759806 -0.467477 F -5.314802 0.240410 -0.887439 F -4.546453 -1.728533 -1.404877 F -5.057056 -1.264934 0.659524 O 0.653454 2.899849 1.250131 F 1.128957 4.038541 -1.948688 F 1.706073 4.960408 -0.072692 H 3.026647 -0.692043 3.143947 H 1.661526 -0.969265 4.223458 H 1.981916 -2.101881 2.874467 H 3.040676 -0.788766 -0.165551 Cl 4.441590 -2.836752 -1.592665 H -0.547433 -2.847243 0.982643 H 0.533615 1.656446 2.234460 H 2.482706 -4.894890 -1.295555 H 0.275487 -4.902492 -0.157584 34 ./Min_3/3_F/ , Etot = -1720.42223922 Hartree, Zero point correction = 0.204419 Hartree Pd 0.073116 -0.555317 0.054425 O 2.098739 -0.756496 0.602884 C 2.143395 -1.866768 -0.005838 O 1.128446 -2.331721 -0.577387 O -1.776989 -0.738185 -0.750595 C -2.755730 -1.010960 0.013315 C -4.083879 -1.223170 -0.766913 F -4.629199 -0.011108 -1.028639 N -0.324926 1.256936 0.847770 C -0.851491 1.482528 2.015531 O -1.452827 0.553485 2.707184 C 0.215778 2.313493 0.051597 C 1.596670 2.520383 0.037295 C 2.089296 3.533711 -0.767388 C 1.270465 4.332322 -1.552766 C -0.102225 4.097321 -1.530636 C -0.636744 3.086729 -0.735872 C -0.816920 2.817895 2.692152 C 3.485618 -2.622740 -0.069465 F 3.297519 -3.925003 -0.294818 F 4.231855 -2.120339 -1.072652 F 4.168686 -2.478003 1.073605 O -2.785694 -1.076772 1.240756 F -3.893412 -1.850021 -1.934653 F -4.966551 -1.926232 -0.052192 H -1.798185 3.289842 2.591971 H -0.636595 2.656867 3.755579 H -0.060870 3.475800 2.272108 H -1.699901 2.883422 -0.729551 H -0.758425 4.702642 -2.143538 F 3.421536 3.751518 -0.785290 H 2.263829 1.902841 0.623889 H -1.799009 -0.208498 2.141236 H 1.707574 5.108849 -2.166698 38 ./Min_3/3_OMe/ , Etot = -1735.71888879 Hartree, Zero point correction = 0.244990 Hartree Pd 0.302504 0.657298 0.075529 O -1.497613 1.573707 0.692899 C -1.202654 2.593018 0.002675 O -0.128018 2.652360 -0.641609 O 2.054438 0.154666 -0.810986 C 3.109097 0.103713 -0.103794 C 4.381661 -0.194335 -0.946328 F 4.468811 -1.531871 -1.142732 N 0.111334 -1.139501 0.968742 C 0.584310 -1.466044 2.133862 O 1.494237 -0.756465 2.747929 C -0.779559 -1.997610 0.249303 C -2.141667 -1.724641 0.258756 C -3.010303 -2.539307 -0.475080 C -2.503457 -3.616233 -1.210173 C -1.130317 -3.864338 -1.209310 C -0.255461 -3.061219 -0.490222 C 0.134973 -2.673004 2.897156 C -2.215137 3.753472 -0.070425 F -1.619127 4.897950 -0.414121 F -3.152916 3.468521 -0.996175 F -2.830386 3.926623 1.107073 O 3.232924 0.210849 1.114774 F 4.347705 0.396276 -2.147895 F 5.491737 0.201925 -0.316568 H 0.891664 -3.456043 2.798286 H 0.073144 -2.405488 3.952648 H -0.819337 -3.052590 2.541783 H 0.812876 -3.233173 -0.506216 H -0.743123 -4.694134 -1.788315 O -4.323518 -2.202295 -0.408780 H -2.536681 -0.882860 0.812231 H 2.051012 -0.198534 2.118638 H -3.158809 -4.254669 -1.785326 C -5.260259 -2.968243 -1.158517 H -6.230866 -2.515156 -0.968669 H -5.039911 -2.923370 -2.229728 H -5.273893 -4.011928 -0.828328 34 ./Min_3/4_Br/ , Etot = -4194.70063712 Hartree, Zero point correction = 0.202377 Hartree C -2.030060 -1.665350 0.146357 C -1.453410 -0.561011 0.772724 C -2.161285 0.636865 0.888732 C -3.460176 0.721829 0.400343 C -4.034505 -0.392391 -0.207459 C -3.330158 -1.585870 -0.342084 N -0.107933 -0.639572 1.246233 C 0.181639 -1.156623 2.404125 C -0.854708 -1.595491 3.392169 Br -5.818853 -0.277251 -0.877802 Pd 1.157504 0.375202 0.046773 O 1.825122 -1.303902 -0.868785 C 2.629221 -2.070154 -0.250513 O 3.002328 -2.020259 0.919914 O 0.705587 2.358701 0.620844 C 1.541713 2.781812 -0.231546 C 1.790275 4.299991 -0.334288 F 0.650589 4.982047 -0.152499 O 2.183753 1.986961 -0.958843 C 3.130492 -3.245776 -1.136433 F 4.237190 -3.802061 -0.637026 F 2.167873 -4.197426 -1.179078 F 3.384165 -2.858877 -2.393381 O 1.409433 -1.333259 2.809139 F 2.661823 4.675239 0.621567 F 2.300157 4.628389 -1.523446 H -0.959719 -2.682516 3.334414 H -0.498110 -1.351668 4.393243 H -1.822286 -1.136113 3.207763 H -1.456593 -2.577243 0.033568 H -3.785678 -2.438618 -0.827252 H -4.017622 1.644669 0.488427 H -1.688496 1.496134 1.347528 H 2.078513 -1.391876 2.054016 37 ./Min_3/4_CH3/ , Etot = -1660.48901639 Hartree, Zero point correction = 0.239826 Hartree Pd -0.166105 -0.610784 -0.063803 O -2.205487 -0.719137 -0.620510 C -2.334260 -1.753417 0.098600 O -1.363092 -2.231381 0.731299 O 1.659784 -0.854000 0.783752 C 2.623307 -1.270397 0.067167 C 3.918044 -1.509560 0.894790 F 4.507129 -0.314807 1.139053 N 0.374014 1.079082 -1.016690 C 0.926597 1.153296 -2.190448 O 1.461336 0.120449 -2.786120 C -0.095069 2.241082 -0.328152 C -1.452609 2.566561 -0.355035 C -1.901574 3.679358 0.344830 C -1.019798 4.478455 1.083196 C 0.332216 4.122967 1.108904 C 0.797440 3.010070 0.415844 C -1.517663 5.695673 1.818157 C 1.002508 2.420293 -2.985016 C -3.729733 -2.400780 0.204758 F -3.669835 -3.599676 0.786450 F -4.537620 -1.611029 0.939597 F -4.278568 -2.541149 -1.011843 O 2.663744 -1.455526 -1.147534 F 3.662542 -2.091797 2.074453 F 4.793365 -2.271410 0.233024 H 2.007846 2.839216 -2.886860 H 0.848297 2.174952 -4.036225 H 0.277118 3.157786 -2.651884 H 1.841637 2.724593 0.458859 H 1.030290 4.717691 1.687377 H -2.956801 3.928683 0.322633 H -0.815262 6.007497 2.592991 H -1.649019 6.537841 1.130719 H -2.484568 5.505896 2.289697 H -2.140776 1.939331 -0.908017 H 1.744112 -0.607013 -2.146790 34 ./Min_3/4_Cl/ , Etot = -2080.78009707 Hartree, Zero point correction = 0.202972 Hartree Pd -0.626889 -0.535407 0.074932 O 0.338036 -2.320885 0.660155 C -0.412175 -2.971098 -0.126987 O -1.294570 -2.393928 -0.805446 O -1.742922 0.896868 -0.825481 C -2.664121 1.468401 -0.161606 C -3.501502 2.451508 -1.027885 F -2.814888 3.612312 -1.153103 N 0.438127 0.807345 1.137246 C 0.118583 1.290663 2.301702 O -1.079892 1.178080 2.806078 C 1.714726 1.052771 0.545084 C 2.708413 0.073687 0.603477 C 3.939343 0.302983 0.000364 C 4.160513 1.507887 -0.662399 C 3.170016 2.483031 -0.739124 C 1.939124 2.248515 -0.136691 C 1.085998 2.015125 3.185871 C -0.190922 -4.490448 -0.267726 F -1.255248 -5.089668 -0.804358 F 0.871798 -4.713037 -1.066577 F 0.060158 -5.046886 0.925588 O -2.928981 1.374639 1.035347 F -3.730489 1.973179 -2.257659 F -4.678028 2.728379 -0.459648 H 0.913933 3.091002 3.092116 H 0.878557 1.737262 4.219584 H 2.120050 1.798348 2.930908 H 1.146755 2.983862 -0.202534 H 3.357506 3.407236 -1.269253 H 4.719647 -0.445249 0.040605 H 2.508357 -0.862677 1.108851 H -1.798104 1.039356 2.109276 Cl 5.711897 1.798429 -1.420297 34 ./Min_3/4_H/ , Etot = -1621.15527292 Hartree, Zero point correction = 0.212669 Hartree C -1.369766 2.945347 -0.842381 C -0.318515 2.461909 -0.063615 C 0.951029 3.038281 -0.138595 C 1.156287 4.124000 -0.984168 C 0.106395 4.624568 -1.753740 C -1.154063 4.033330 -1.683155 N -0.533921 1.326736 0.780031 C -1.064691 1.440936 1.960912 C -1.368599 2.758589 2.603937 Pd 0.302042 -0.337954 0.011839 O -1.459657 -1.024121 -0.718554 C -2.306394 -1.524926 0.086634 O -2.281247 -1.560546 1.315190 O 2.330676 0.009891 0.485689 C 2.639568 -1.073323 -0.093026 C 4.117648 -1.512138 -0.095461 F 4.924514 -0.457453 -0.284334 O 1.765081 -1.793949 -0.630153 C -3.547856 -2.109750 -0.644804 F -4.236236 -2.942261 0.140923 F -4.369122 -1.090926 -0.993159 F -3.211360 -2.768358 -1.762033 O -1.373284 0.407589 2.698335 F 4.423283 -2.066940 1.093183 F 4.357184 -2.409550 -1.054098 H -2.443612 2.945867 2.534154 H -1.114931 2.688549 3.662346 H -0.832680 3.579521 2.135231 H -2.337406 2.461133 -0.791554 H -1.968619 4.413322 -2.287863 H 2.138555 4.577005 -1.043945 H 1.759573 2.626852 0.452589 H -1.522845 -0.434514 2.162974 H 0.272294 5.468564 -2.412332 38 ./Min_3/4_OMe/ , Etot = -1735.71960960 Hartree, Zero point correction = 0.244964 Hartree Pd 0.822357 -0.215908 -0.067311 O 0.848820 -2.259976 -0.624914 C 1.790046 -2.460242 0.198020 O 2.266980 -1.525548 0.883859 O 1.094319 1.593835 0.811084 C 1.634943 2.531273 0.145313 C 1.863590 3.807811 1.003792 F 0.673819 4.423559 1.202378 N -0.720702 0.436329 -1.183029 C -0.632118 0.981956 -2.359329 O 0.493387 1.436365 -2.843660 C -1.977628 0.067666 -0.614369 C -2.405694 -1.264764 -0.662597 C -3.610818 -1.621539 -0.085386 C -4.400426 -0.657083 0.557883 C -3.963638 0.670004 0.621352 C -2.748526 1.023348 0.039162 O -5.563772 -1.108307 1.089851 C -1.799690 1.139776 -3.283550 C 2.318713 -3.898417 0.371497 F 3.510044 -3.911477 0.972870 F 1.453834 -4.605151 1.126843 F 2.431336 -4.511065 -0.816127 O 1.945163 2.560937 -1.044049 F 2.382584 3.516943 2.205324 F 2.677315 4.675126 0.395708 H -2.149852 2.174716 -3.237598 H -1.457347 0.952654 -4.301883 H -2.620371 0.475786 -3.025544 H -2.391679 2.044242 0.102312 H -4.548289 1.427700 1.123139 H -3.963295 -2.644693 -0.113282 H -1.782117 -2.007913 -1.143794 H 1.163311 1.679726 -2.129513 C -6.400517 -0.185504 1.779381 H -7.259246 -0.761181 2.117816 H -5.885801 0.244875 2.644134 H -6.737807 0.615985 1.114347 37 ./Min_4a/3_CH3/ , Etot = -1660.48055366 Hartree, Zero point correction = 0.240037 Hartree C -2.342604 -1.908512 -1.185292 C -3.150319 -1.570776 -0.113988 C -2.688690 -1.709434 1.202983 C -1.397800 -2.201530 1.425440 C -0.573908 -2.526879 0.358854 C -1.030572 -2.380707 -0.980502 C -3.515678 -1.235116 2.359500 N 0.731481 -3.039093 0.614456 C 1.836630 -2.671817 -0.070337 C 3.151391 -3.250789 0.337645 Pd 0.246864 -0.462019 -0.968176 O 1.616454 1.025664 -0.665191 C 2.376262 0.838787 0.353814 O 2.409449 -0.083068 1.150159 O -1.185537 0.930166 -1.003864 C -1.634080 1.376521 0.118513 O -1.322452 1.080088 1.252192 O 1.790594 -1.852988 -1.010643 C -2.795142 2.387510 -0.126247 F -2.507631 3.294197 -1.071001 F -3.902768 1.708356 -0.532351 F -3.119946 3.042304 0.994664 C 3.411643 1.998386 0.487897 F 4.033193 1.964680 1.675208 F 4.359394 1.879236 -0.471178 F 2.843091 3.207716 0.355593 H 3.742831 -3.457397 -0.553984 H 3.665931 -2.475752 0.913758 H 3.051381 -4.153827 0.939848 H 0.861993 -3.563658 1.466973 H -1.012093 -2.259976 2.436564 H -2.706806 -1.801012 -2.199113 H -0.489408 -2.845614 -1.795385 H -4.140004 -1.169318 -0.291034 H -3.362768 -1.854542 3.245509 H -3.207680 -0.213525 2.608011 H -4.578347 -1.219986 2.114431 34 ./Min_4a/3_Cl/ , Etot = -2080.76669695 Hartree, Zero point correction = 0.202891 Hartree C -2.269510 -1.664642 -1.488162 C -3.140812 -1.269006 -0.488756 C -2.773668 -1.469078 0.843808 C -1.548125 -2.029847 1.195441 C -0.672146 -2.412396 0.187350 C -1.020208 -2.238452 -1.181114 Cl -3.850678 -0.960657 2.103952 N 0.563592 -3.023887 0.537781 C 1.742263 -2.758196 -0.073315 C 2.968898 -3.443368 0.430854 Pd 0.406521 -0.426802 -1.056482 O 1.865900 0.936185 -0.622456 C 2.531790 0.665523 0.442923 O 2.430499 -0.272341 1.214114 O -0.915997 1.063737 -1.133333 C -1.343024 1.535296 -0.008195 O -1.065044 1.201361 1.121602 O 1.827993 -1.950411 -1.019313 C -2.419875 2.633795 -0.257681 F -2.050882 3.519104 -1.195897 F -3.570183 2.042879 -0.682387 F -2.703736 3.305581 0.861176 C 3.650043 1.728070 0.676857 F 4.177950 1.620341 1.903840 F 4.650232 1.538503 -0.215380 F 3.199931 2.983876 0.529788 H 3.613107 -3.689926 -0.412583 H 3.493237 -2.715102 1.057322 H 2.749051 -4.339336 1.011448 H 0.593417 -3.540397 1.404719 H -1.263297 -2.106559 2.235921 H -2.543042 -1.527785 -2.526366 H -0.452665 -2.739727 -1.955024 H -4.083772 -0.796899 -0.724155 34 ./Min_4a/3_F2/ , Etot = -1720.40925681 Hartree, Zero point correction = 0.204431 Hartree C 3.250894 1.448185 -0.140962 C 2.787071 1.690332 1.147691 C 1.522436 2.193311 1.422392 C 0.687302 2.486170 0.353610 C 1.124710 2.280300 -0.985995 C 2.418626 1.760962 -1.200673 Pd -0.225213 0.425689 -0.969009 O 1.148081 -1.023083 -0.987180 C 1.588897 -1.430109 0.156306 C 2.707437 -2.496766 -0.040754 F 3.845791 -1.874380 -0.453933 N -0.597971 3.033448 0.611420 C -1.720109 2.707033 -0.074449 O -1.706286 1.889914 -1.014587 O -1.657912 -0.997103 -0.657434 C -2.417747 -0.764160 0.352367 C -3.520590 -1.860497 0.479118 F -4.476287 -1.649663 -0.456773 O -2.409848 0.163827 1.142260 C -3.008678 3.335528 0.341655 O 1.294938 -1.057099 1.270690 F 2.988650 -3.130047 1.101119 F 2.392988 -3.417101 -0.964092 F -3.037097 -3.099411 0.301002 F -4.114965 -1.818675 1.679512 H -3.604200 3.549113 -0.545463 H -3.540690 2.584535 0.934000 H -2.871502 4.242276 0.930729 H -0.711894 3.556707 1.467323 H 1.191401 2.282839 2.448373 H 2.755292 1.601374 -2.216662 H 0.590840 2.741108 -1.807851 H 4.230097 1.014167 -0.287199 F 3.582358 1.400236 2.179762 38 ./Min_4a/3_OMe/ , Etot = -1735.71492147 Hartree, Zero point correction = 0.245455 Hartree C -2.173908 -1.631270 -1.398104 C -3.043712 -1.385165 -0.356859 C -2.657432 -1.723979 0.952896 C -1.406106 -2.319121 1.199776 C -0.533428 -2.527077 0.157660 C -0.885701 -2.172338 -1.183034 Pd 0.450877 -0.370328 -1.023299 O 1.874087 1.033572 -0.551672 C 2.569133 0.747397 0.487951 O 2.505250 -0.214204 1.235876 N 0.739150 -3.099139 0.426574 C 1.891984 -2.716436 -0.170468 C 3.162505 -3.367585 0.269257 O -0.908171 1.106764 -1.104063 C -1.521357 1.451485 -0.030198 O -1.443237 1.000582 1.095094 O 1.927474 -1.832187 -1.047031 C -2.574086 2.569451 -0.298616 F -2.595233 3.467399 0.695148 F -2.402101 3.225510 -1.450753 F -3.813089 1.991828 -0.345790 C 3.667378 1.828162 0.733053 F 4.242963 1.682456 1.935587 F 4.641840 1.712890 -0.199738 F 3.177690 3.077462 0.661652 H 3.802413 -3.524705 -0.598580 H 3.661264 -2.654534 0.933000 H 3.000901 -4.309860 0.792921 H 0.814268 -3.682385 1.247135 H -1.118906 -2.504921 2.226475 H -2.469169 -1.386775 -2.410637 H -0.349507 -2.612489 -2.015380 O -3.397138 -1.494631 2.036069 H -3.994484 -0.911614 -0.548612 C -4.567414 -0.668933 1.923593 H -4.923036 -0.537746 2.942117 H -4.304965 0.296698 1.490579 H -5.335063 -1.167217 1.326126 34 ./Min_4a/4_Br/ , Etot = -4194.68528724 Hartree, Zero point correction = 0.202294 Hartree C 2.804197 1.208191 0.204150 C 2.280245 1.283304 1.496117 C 1.039495 1.867426 1.715777 C 0.319060 2.392211 0.644758 C 0.859628 2.345031 -0.667174 C 2.113412 1.743292 -0.873002 Pd -0.625425 0.543707 -0.844083 O 0.653097 -0.986178 -0.837073 C 0.861540 -1.570803 0.296302 C 1.813304 -2.796789 0.153736 F 2.479780 -2.826921 -1.010852 N -0.934757 3.028090 0.878179 C -2.027816 2.845257 0.103779 O -2.006628 2.102532 -0.899198 O -2.154965 -0.800163 -0.769788 C -2.973437 -0.599368 0.202585 C -4.144194 -1.629650 0.162425 F -5.038616 -1.256690 -0.783858 O -2.970284 0.262348 1.062623 C -3.293936 3.538093 0.484243 O 0.431108 -1.290140 1.393746 F 2.726428 -2.789261 1.144197 F 1.105203 -3.937700 0.254457 F -3.730313 -2.871110 -0.129681 F -4.791305 -1.674765 1.334779 H 2.818250 0.840354 2.323046 H -3.795855 3.886613 -0.418103 H -3.930000 2.782763 0.955737 H -3.135899 4.369486 1.171155 H -1.057700 3.501286 1.761412 H 0.607531 1.860131 2.708328 H 2.527870 1.698780 -1.870658 H 0.407844 2.920487 -1.465471 Br 4.473790 0.345046 -0.083170 37 ./Min_4a/4_CH3/ , Etot = -1660.47763869 Hartree, Zero point correction = 0.239973 Hartree C 3.334538 1.382829 0.023253 C 2.827712 1.382094 1.334083 C 1.566982 1.871939 1.638094 C 0.768605 2.397315 0.620759 C 1.256572 2.432524 -0.711451 C 2.540665 1.921881 -0.980976 Pd -0.175528 0.594175 -0.815589 O 1.170043 -0.883539 -0.814818 C 1.340693 -1.503807 0.304282 C 2.404582 -2.636074 0.183010 F 2.727016 -2.950329 -1.079924 N -0.494165 2.984811 0.943241 C -1.613445 2.805595 0.211350 O -1.615583 2.094849 -0.816659 O -1.645639 -0.818685 -0.788359 C -2.480717 -0.685790 0.181592 C -3.595306 -1.774498 0.102332 F -4.495477 -1.431562 -0.850071 O -2.529049 0.149453 1.065492 C -2.879560 3.453391 0.664012 O 0.844391 -1.293256 1.389068 F 3.549831 -2.229287 0.798213 F 1.992186 -3.751705 0.796844 F -3.111702 -2.987107 -0.208737 F -4.256520 -1.880421 1.263073 H 3.423664 0.949241 2.129194 H -3.414986 3.838174 -0.203854 H -3.487171 2.662244 1.113591 H -2.715481 4.251515 1.388001 H -0.580533 3.436997 1.841450 H 1.179863 1.803441 2.646830 H 2.905644 1.952967 -2.000443 H 0.739807 3.013517 -1.464908 C 4.685417 0.793658 -0.276558 H 5.430744 1.126885 0.449565 H 4.642896 -0.297128 -0.226091 H 5.027254 1.073188 -1.273993 34 ./Min_4a/4_Cl/ , Etot = -2080.76463120 Hartree, Zero point correction = 0.202922 Hartree C 3.113013 1.306438 0.140291 C 2.600470 1.318387 1.439528 C 1.344450 1.851600 1.690688 C 0.595200 2.389256 0.644060 C 1.123647 2.404339 -0.673686 C 2.394825 1.854060 -0.910980 Pd -0.322153 0.563002 -0.841487 O 1.010669 -0.919833 -0.841193 C 1.218502 -1.514082 0.287227 C 2.266735 -2.660574 0.163157 F 2.887410 -2.699221 -1.025360 N -0.670244 2.989479 0.915419 C -1.770596 2.801361 0.153663 O -1.746644 2.081767 -0.866563 O -1.808498 -0.828534 -0.785797 C -2.630267 -0.669094 0.191832 C -3.763713 -1.739860 0.140888 F -4.671014 -1.389682 -0.801736 O -2.654351 0.180631 1.063088 C -3.045911 3.456740 0.567520 O 0.737291 -1.283793 1.375254 F 3.215345 -2.509565 1.111396 F 1.673783 -3.851756 0.359928 F -3.305460 -2.962698 -0.163887 F -4.408487 -1.820210 1.312515 H 3.165224 0.863723 2.242075 H -3.567023 3.817087 -0.319191 H -3.659287 2.675893 1.027356 H -2.896562 4.273608 1.273515 H -0.786819 3.443113 1.809662 H 0.923043 1.797060 2.686136 H 2.804370 1.855274 -1.911722 H 0.641552 2.986274 -1.448909 Cl 4.669187 0.584024 -0.162212 34 ./Min_4a/4_H/ , Etot = -1621.14186132 Hartree, Zero point correction = 0.212548 Hartree C 3.197110 1.829993 0.154461 C 2.670257 1.848887 1.446813 C 1.346178 2.207427 1.678483 C 0.535284 2.564614 0.605016 C 1.057736 2.574728 -0.716997 C 2.399993 2.201252 -0.917927 Pd -0.089632 0.556421 -0.862491 O 1.432746 -0.732976 -0.861327 C 1.760940 -1.259253 0.271698 C 3.010590 -2.176526 0.111943 F 4.131578 -1.405827 0.188961 N -0.810435 2.969806 0.844425 C -1.861007 2.590793 0.083451 O -1.720172 1.852953 -0.913357 O -1.369754 -1.029129 -0.750318 C -2.196832 -0.961843 0.231912 C -3.169098 -2.181871 0.219634 F -4.109802 -2.000109 -0.737615 O -2.332839 -0.103467 1.084891 C -3.225698 3.053366 0.473996 O 1.287620 -1.080473 1.371922 F 3.080241 -3.083947 1.091264 F 3.050134 -2.824283 -1.060852 F -2.540756 -3.339380 -0.036780 F -3.805769 -2.309538 1.391911 H 3.284450 1.537046 2.282069 H -3.792182 3.295926 -0.424767 H -3.711831 2.203440 0.962598 H -3.208841 3.908218 1.150091 H -1.007921 3.416423 1.727946 H 0.929263 2.154534 2.676297 H 2.798400 2.202788 -1.924430 H 0.502842 3.048565 -1.517223 H 4.217788 1.512145 -0.010341 38 ./Min_4a/4_Ome/ , Etot = -1735.70836247 Hartree, Zero point correction = 0.244774 Hartree C 2.701382 1.112237 1.305941 C 1.516062 1.769248 1.508315 C 0.833000 2.355709 0.408776 C 1.428801 2.307686 -0.878454 C 2.627132 1.623477 -1.076523 C 3.255325 1.009943 0.008499 Pd -0.425711 0.649948 -0.418589 O -1.880900 -0.723981 -0.747843 C -2.799111 -0.736024 0.161209 O -2.897425 -0.073745 1.171246 N -0.210822 3.322111 0.680974 C -1.463315 3.196311 0.213211 C -2.466283 4.271371 0.491798 H 3.209134 0.612200 2.120012 O -1.802872 2.188743 -0.439985 O 0.926020 -0.825160 -0.498838 C 1.083307 -1.553937 0.555577 O 0.555028 -1.467119 1.640768 C 2.151784 -2.668677 0.336416 F 3.063374 -2.634594 1.329544 F 1.575734 -3.882020 0.345187 F 2.829004 -2.547284 -0.825315 C -3.907555 -1.768880 -0.210075 F -3.394111 -2.988099 -0.457100 F -4.809278 -1.895430 0.771853 F -4.568520 -1.368708 -1.321072 H -2.936851 4.567536 -0.446757 H -3.243608 3.847973 1.132027 H -2.028765 5.144297 0.976047 H 0.034467 4.144698 1.212530 H 1.070134 1.818175 2.493322 H 3.038470 1.558840 -2.072548 H 0.979006 2.862017 -1.692727 O 4.386338 0.296242 -0.071503 C 4.909454 -0.027785 -1.364033 H 5.750549 -0.690583 -1.177898 H 4.154939 -0.547987 -1.957649 H 5.255761 0.871779 -1.880683 37 ./Min_4b/3_CH3/ , Etot = -1660.46984583 Hartree, Zero point correction = 0.239778 Hartree C -2.343693 -1.765996 0.715678 C -2.120492 -0.386969 0.909613 C -2.928437 0.517029 0.198256 C -3.920292 0.058800 -0.660408 C -4.151687 -1.309000 -0.825624 C -3.340125 -2.218880 -0.129481 Pd -0.082326 -0.231170 -0.274210 O 1.869584 -0.151480 -0.827593 C 2.689833 -0.647785 0.033037 O 2.483839 -1.092515 1.144670 N -1.465898 -2.711747 1.343163 C -0.235705 -2.936855 0.840220 C 0.635094 -3.977710 1.464428 O 0.188020 -2.287580 -0.137164 O -0.139721 1.766640 -0.475037 C -0.276360 2.471743 0.593184 O -0.448164 2.109774 1.740996 C -0.304488 3.991993 0.254027 F -0.099896 4.741652 1.342027 F 0.601621 4.339816 -0.669068 F -1.534323 4.306475 -0.234827 C 4.136281 -0.672783 -0.553743 F 4.482726 0.501182 -1.107197 F 5.041063 -0.965141 0.390144 F 4.224745 -1.624374 -1.511925 H 1.002005 -4.643868 0.682094 H 1.500144 -3.455306 1.882903 H 0.129744 -4.554584 2.239219 H -1.805703 -3.286102 2.100745 H -1.491928 -0.026266 1.720869 H -2.786600 1.578098 0.348191 C -5.202158 -1.809234 -1.777590 H -3.467649 -3.284978 -0.279492 H -4.527887 0.772887 -1.203461 H -5.695992 -2.703311 -1.391357 H -5.959239 -1.047837 -1.969277 H -4.747137 -2.074003 -2.737829 34 ./Min_4b/3_Cl/ , Etot = -2080.75820042 Hartree, Zero point correction = 0.202660 Hartree C -2.349150 -1.336657 0.935305 C -1.909870 -0.005553 1.085878 C -2.604932 1.006570 0.401135 C -3.706280 0.709296 -0.392747 C -4.130630 -0.612011 -0.489967 C -3.452106 -1.647306 0.157963 Pd 0.055413 -0.190216 -0.236176 O 1.959847 -0.426854 -0.886738 C 2.734053 -1.015153 -0.040378 O 2.507057 -1.395083 1.090766 N -1.590699 -2.399369 1.526453 C -0.448362 -2.825266 0.947036 C 0.285919 -3.982470 1.539839 O 0.002403 -2.264320 -0.071104 O 0.308148 1.785725 -0.476767 C 0.341024 2.512823 0.585208 O 0.176886 2.189073 1.745653 C 0.522157 4.018195 0.229107 F 0.979960 4.715946 1.273220 F 1.347193 4.221130 -0.804912 F -0.693913 4.528967 -0.105643 C 4.138780 -1.262114 -0.674961 F 4.629319 -0.160253 -1.265549 F 5.023744 -1.664560 0.246184 F 4.054168 -2.233166 -1.612643 H 0.510595 -4.698769 0.748257 H 1.238767 -3.593582 1.910806 H -0.260845 -4.473410 2.344993 H -1.967810 -2.906367 2.314049 H -1.178396 0.264270 1.844365 H -2.288800 2.033724 0.518123 Cl -5.511421 -1.002268 -1.476124 H -3.761104 -2.675125 0.023522 H -4.234915 1.490280 -0.922008 34 ./Min_4b/3_F/ , Etot = -1720.40121397 Hartree, Zero point correction = 0.204230 Hartree C -2.334653 -1.814955 0.661456 C -2.127986 -0.432251 0.849081 C -2.954369 0.470167 0.154493 C -3.960860 0.017114 -0.688751 C -4.144629 -1.351018 -0.813436 C -3.341361 -2.284983 -0.164816 Pd -0.073934 -0.233853 -0.308912 O 1.884683 -0.117939 -0.823067 C 2.691656 -0.609292 0.053748 O 2.462812 -1.069207 1.154566 N -1.442688 -2.750411 1.278070 C -0.204164 -2.953088 0.779049 C 0.672176 -3.992143 1.397284 O 0.217595 -2.286473 -0.185686 O -0.158856 1.763551 -0.492426 C -0.322354 2.452744 0.582810 O -0.511412 2.070343 1.721501 C -0.364414 3.977299 0.266507 F -0.168469 4.711371 1.366052 F 0.537838 4.347350 -0.650563 F -1.597895 4.284206 -0.218003 C 4.153071 -0.604672 -0.495076 F 4.489076 0.574820 -1.041677 F 5.037134 -0.876879 0.473538 F 4.284521 -1.556311 -1.447778 H 1.056841 -4.641072 0.609049 H 1.525289 -3.464532 1.833686 H 0.166092 -4.587071 2.157662 H -1.784332 -3.351977 2.013613 H -1.493453 -0.063935 1.652963 H -2.815362 1.531234 0.305249 F -5.115707 -1.806954 -1.617875 H -3.485436 -3.342518 -0.342160 H -4.599568 0.699848 -1.233047 38 ./Min_4b/3_OMe/ , Etot = -1735.70355674 Hartree, Zero point correction = 0.245068 Hartree C -2.222178 -1.584946 0.943107 C -1.871890 -0.215653 1.041903 C -2.669809 0.713051 0.348731 C -3.759391 0.313236 -0.411381 C -4.096164 -1.044447 -0.466101 C -3.308902 -1.998592 0.210123 Pd 0.102855 -0.202745 -0.182159 O 2.011882 -0.280930 -0.894684 C 2.858614 -0.823465 -0.091485 O 2.708382 -1.237263 1.041826 N -1.370161 -2.565033 1.549054 C -0.183278 -2.877355 0.986885 C 0.653276 -3.957457 1.591061 O 0.225884 -2.277824 -0.026349 O 0.184061 1.798723 -0.397371 C 0.103316 2.528000 0.658912 O -0.082744 2.200231 1.815414 C 0.170408 4.041241 0.293906 F 0.431724 4.795448 1.366724 F 1.087421 4.316217 -0.642648 F -1.042216 4.425687 -0.190461 C 4.251368 -0.959813 -0.782981 F 4.640004 0.182077 -1.375455 F 5.201634 -1.310112 0.094805 F 4.201549 -1.922015 -1.733832 H 0.930992 -4.665232 0.808500 H 1.573217 -3.482232 1.943755 H 0.158586 -4.480570 2.409647 H -1.714224 -3.117408 2.320830 H -1.200483 0.136238 1.823196 H -2.437638 1.765429 0.432934 O -5.127925 -1.547036 -1.162098 H -3.548470 -3.048036 0.098708 H -4.338894 1.054109 -0.942334 C -5.945383 -0.658560 -1.931997 H -6.689513 -1.290216 -2.410356 H -6.440383 0.071473 -1.286506 H -5.350681 -0.146404 -2.692612 34 ./Min_4b/4_Br/ , Etot = -4194.67718444 Hartree, Zero point correction = 0.201900 Hartree C -1.075321 -2.500859 0.875396 C -1.263738 -1.140844 1.187747 C -2.363954 -0.462342 0.639897 C -3.255408 -1.144171 -0.183949 C -3.082924 -2.498379 -0.455846 C -1.979883 -3.173302 0.066306 Pd 0.494378 -0.322816 -0.231193 O 2.275234 0.367354 -0.901173 C 3.264816 0.104889 -0.117364 O 3.275319 -0.431261 0.972281 N 0.108206 -3.171434 1.327070 C 1.278978 -2.999068 0.680770 C 2.480531 -3.768022 1.122882 O 1.374096 -2.204099 -0.276076 O -0.164969 1.568651 -0.292680 C -0.379703 2.158197 0.831949 O -0.311239 1.709451 1.959931 C -0.887520 3.614717 0.616457 F -0.672919 4.370663 1.698498 F -0.323369 4.220156 -0.435625 F -2.228608 3.574328 0.401253 C 4.611576 0.534936 -0.778929 F 4.534202 1.733661 -1.376278 F 5.599536 0.586223 0.123728 F 4.961513 -0.375236 -1.717953 H 2.933540 -4.243902 0.251924 H 3.197623 -3.038153 1.509461 H 2.256455 -4.516188 1.883362 H 0.047758 -3.850198 2.072189 H -0.665747 -0.645868 1.949198 H -2.526077 0.576823 0.885789 H -3.783886 -3.017421 -1.096022 H -1.810098 -4.213088 -0.184500 Br -4.732966 -0.212168 -0.936537 37 ./Min_4b/4_CH3/ , Etot = -1660.46958149 Hartree, Zero point correction = 0.239636 Hartree C -1.426534 -2.702651 0.554180 C -1.765507 -1.376223 0.891518 C -2.841927 -0.768713 0.229419 C -3.583810 -1.448837 -0.743627 C -3.245109 -2.774074 -1.017370 C -2.165572 -3.398170 -0.386961 Pd 0.029900 -0.341512 -0.292962 O 1.788727 0.521884 -0.803733 C 2.729953 0.352822 0.060704 O 2.700832 -0.175939 1.153428 N -0.248472 -3.292614 1.120745 C 0.967458 -2.974840 0.635898 C 2.180089 -3.647629 1.192402 O 1.098626 -2.124528 -0.267839 O -0.799224 1.481506 -0.411832 C -1.204276 2.029442 0.680403 O -1.226524 1.577542 1.808339 C -1.819546 3.432352 0.396999 F -1.965086 4.141573 1.520713 F -1.092316 4.157066 -0.463631 F -3.056361 3.266008 -0.144827 C 4.079874 0.905183 -0.495342 F 3.946870 2.116062 -1.060026 F 5.001690 1.000899 0.471840 F 4.562122 0.060180 -1.436759 H 2.771117 -4.046828 0.366740 H 2.777968 -2.872503 1.679918 H 1.943724 -4.442366 1.900181 H -0.330737 -4.009439 1.826907 H -1.314876 -0.880670 1.747627 H -3.114562 0.241059 0.504585 H -3.810400 -3.325483 -1.760210 H -1.881686 -4.408614 -0.654794 C -4.702710 -0.751008 -1.468341 H -5.319522 -1.456714 -2.026329 H -5.344032 -0.207121 -0.771156 H -4.299144 -0.019202 -2.174431 34 ./Min_4b/4_Cl/ , Etot = -2080.75663207 Hartree, Zero point correction = 0.202588 Hartree C -1.427978 -2.536817 0.703925 C -1.663941 -1.182953 1.009781 C -2.745655 -0.526271 0.403159 C -3.572640 -1.223618 -0.472462 C -3.354192 -2.571728 -0.741047 C -2.268982 -3.224703 -0.159526 Pd 0.161480 -0.330592 -0.307426 O 1.968094 0.399963 -0.853443 C 2.909800 0.151122 -0.008509 O 2.860649 -0.392471 1.076278 N -0.259697 -3.185629 1.222773 C 0.943278 -2.990662 0.646196 C 2.131591 -3.735647 1.159038 O 1.078982 -2.193470 -0.304139 O -0.533381 1.546371 -0.402589 C -0.815222 2.128467 0.711121 O -0.792274 1.678142 1.840310 C -1.343644 3.574503 0.476199 F -1.166090 4.339375 1.558766 F -0.769159 4.185439 -0.566776 F -2.679043 3.507822 0.232753 C 4.286867 0.613456 -0.580010 F 4.225862 1.824044 -1.155317 F 5.219127 0.658825 0.380265 F 4.705269 -0.270563 -1.515657 H 2.651591 -4.191934 0.315538 H 2.804088 -2.992606 1.597424 H 1.876896 -4.496107 1.897373 H -0.349870 -3.863124 1.966061 H -1.118697 -0.677798 1.803266 H -2.948666 0.508028 0.639997 H -4.007829 -3.098248 -1.423930 H -2.061550 -4.259008 -0.404131 Cl -4.906594 -0.399190 -1.232603 38 ./Min_4b/4_OMe/ , Etot = -1735.69824323 Hartree, Zero point correction = 0.244755 Hartree C -1.592670 -2.407965 0.868934 C -1.717150 -1.022116 1.114195 C -2.714266 -0.302956 0.452346 C -3.601490 -0.950184 -0.424279 C -3.494010 -2.327861 -0.617732 C -2.474197 -3.044773 0.016552 Pd 0.103952 -0.304698 -0.251291 O 1.946256 0.242400 -0.895010 C 2.901611 -0.052072 -0.082705 O 2.860535 -0.551424 1.024037 N -0.455158 -3.110851 1.384348 C 0.732874 -2.998058 0.760274 C 1.902968 -3.782382 1.257305 O 0.870892 -2.244963 -0.226707 O -0.405496 1.631795 -0.361331 C -0.628766 2.248183 0.746936 O -0.648792 1.810493 1.880942 C -1.005514 3.738540 0.494527 F -0.795336 4.485752 1.584262 F -0.330254 4.287483 -0.523740 F -2.329277 3.807883 0.197538 C 4.283947 0.279279 -0.727602 F 4.293405 1.472935 -1.341369 F 5.260368 0.280275 0.189643 F 4.591070 -0.663196 -1.649977 H 2.359596 -4.304152 0.414948 H 2.632944 -3.058775 1.631040 H 1.640731 -4.494884 2.039732 H -0.546872 -3.731031 2.175751 H -1.146584 -0.534351 1.900534 H -2.845284 0.753391 0.638822 H -4.166100 -2.849918 -1.283878 H -2.351045 -4.100833 -0.190760 O -4.522808 -0.157085 -1.008488 C -5.446921 -0.740195 -1.924691 H -6.075096 0.078090 -2.268052 H -4.924983 -1.184434 -2.777623 H -6.065947 -1.495589 -1.430669 34 ./Min_4b/H/ , Etot = -1621.13420141 Hartree, Zero point correction = 0.212425 Hartree C 1.874612 1.528966 0.673534 C 2.978683 1.043978 -0.047843 C 3.612671 1.845643 -0.993646 C 3.163412 3.143654 -1.215351 C 2.052555 3.637796 -0.527291 C 1.413667 2.833455 0.403032 N 0.216485 3.301441 1.039533 C -0.992381 2.901973 0.596902 O -1.096110 2.067478 -0.325132 Pd 0.089030 0.360833 -0.387858 O 1.042040 -1.398392 -0.516504 C 1.548804 -1.886431 0.561725 C 2.254862 -3.245617 0.276786 C -2.226082 3.463262 1.224470 O -1.629150 -0.640584 -0.776821 C -2.528475 -0.520698 0.138203 C -3.861463 -1.193805 -0.316384 O -2.478786 0.043414 1.212947 O 1.598965 -1.405150 1.676842 F -4.686818 -1.385169 0.721333 F -4.495192 -0.386300 -1.199498 F -3.665428 -2.380025 -0.912204 H -2.890845 3.819239 0.436053 H -2.728864 2.632619 1.728188 H -2.021647 4.266546 1.932471 H 0.273050 4.015625 1.750978 H 1.504434 0.967516 1.528765 H 3.346745 0.049680 0.162710 H 3.656771 3.770501 -1.948375 H 1.666945 4.627879 -0.737174 F 1.563408 -4.029407 -0.560611 F 3.464206 -2.996465 -0.292962 F 2.473461 -3.929837 1.404284 H 4.459050 1.459646 -1.547411 37 ./Min_5/3_CH3/ , Etot = -1660.48151205 Hartree, Zero point correction = 0.240968 Hartree C -2.225262 0.135808 -0.230404 C -2.489888 1.475001 -0.555116 C -3.776858 1.997144 -0.536490 C -4.873411 1.198733 -0.191415 C -4.628913 -0.133210 0.115852 C -3.329515 -0.659669 0.091804 N -3.227973 -2.044660 0.398845 C -2.153107 -2.840792 0.356909 O -0.999964 -2.452830 0.078348 Pd -0.365520 -0.554798 -0.243662 O 1.628335 -1.351962 -0.266532 C 2.696183 -0.749407 0.039671 C 3.959316 -1.632829 -0.204450 F 3.846945 -2.827862 0.414664 C -2.344708 -4.299994 0.663132 O 0.495103 1.333128 -0.549679 C 1.055823 1.857975 0.408950 O 0.739955 1.705229 1.670717 C 1.994420 3.058242 0.164683 F 2.632824 2.937660 -0.992334 F 1.210035 4.165506 0.099785 F 2.869073 3.230014 1.148340 O 2.877745 0.388170 0.480782 F 4.116700 -1.873322 -1.525608 F 5.083852 -1.053958 0.237919 H -2.027213 -4.882414 -0.203908 H -1.695328 -4.572367 1.496924 H -3.377000 -4.550646 0.908834 H -4.100226 -2.495220 0.633364 H 0.109067 0.961484 1.742082 H -1.670615 2.122159 -0.838696 C -6.268269 1.767962 -0.157539 H -5.461856 -0.782630 0.373081 H -3.932100 3.039077 -0.795947 H -7.010283 0.997298 0.059254 H -6.355526 2.543451 0.609216 H -6.528320 2.227125 -1.115195 34 ./Min_5/3_Cl/ , Etot = -2080.77297260 Hartree, Zero point correction = 0.204138 Hartree C -2.020867 -0.055727 -0.205960 C -2.375735 1.263554 -0.521131 C -3.694703 1.705063 -0.510901 C -4.701392 0.805320 -0.179319 C -4.401458 -0.511564 0.123378 C -3.066700 -0.935646 0.103049 N -2.866614 -2.310345 0.402610 C -1.734519 -3.025909 0.363120 O -0.612521 -2.552464 0.094431 Pd -0.116702 -0.611438 -0.214845 O 1.919162 -1.280002 -0.238124 C 2.958786 -0.605895 0.012469 C 4.264526 -1.422537 -0.238667 F 4.225462 -2.614870 0.392714 C -1.821803 -4.496464 0.660377 O 0.604495 1.335079 -0.509560 C 1.180369 1.877580 0.431945 O 0.932215 1.688475 1.704383 C 2.020444 3.144652 0.164820 F 2.618406 3.080856 -1.017869 F 1.155549 4.191614 0.144575 F 2.918951 3.369677 1.115211 O 3.086118 0.556737 0.404413 F 4.415236 -1.666305 -1.559825 F 5.360093 -0.777632 0.182622 H -1.452064 -5.048620 -0.205708 H -1.163136 -4.724249 1.500248 H -2.835179 -4.824373 0.893016 H -3.703852 -2.826366 0.629843 H 0.358117 0.903189 1.795482 H -1.601886 1.969704 -0.790540 Cl -6.373614 1.331523 -0.149795 H -5.199438 -1.204063 0.366265 H -3.937217 2.730235 -0.757785 34 ./Min_5/3_F/ , Etot = -1720.41509598 Hartree, Zero point correction = 0.205570 Hartree C -2.246422 0.184573 -0.213692 C -2.480541 1.529305 -0.536899 C -3.756858 2.083500 -0.548299 C -4.828538 1.266218 -0.229937 C -4.661987 -0.067359 0.081353 C -3.367041 -0.603070 0.081826 N -3.288307 -1.988728 0.386074 C -2.220132 -2.797598 0.362266 O -1.059062 -2.421172 0.107554 Pd -0.394602 -0.530609 -0.199135 O 1.580561 -1.364666 -0.197992 C 2.680774 -0.777469 0.006620 C 3.904143 -1.713126 -0.244277 F 3.763975 -2.888881 0.402782 C -2.435580 -4.254591 0.661097 O 0.483665 1.346922 -0.493581 C 1.122691 1.830901 0.439481 O 0.888719 1.645834 1.715607 C 2.046926 3.036239 0.166004 F 2.612303 2.943693 -1.030770 F 1.260491 4.143705 0.176474 F 2.980232 3.184297 1.097796 O 2.919941 0.382180 0.353496 F 4.017361 -1.985573 -1.563906 F 5.058457 -1.165330 0.157394 H -2.101964 -4.838909 -0.198510 H -1.810484 -4.534699 1.510785 H -3.476258 -4.494620 0.880106 H -4.169050 -2.431667 0.602447 H 0.258128 0.905590 1.810945 H -1.643543 2.163393 -0.795317 F -6.080588 1.778482 -0.228442 H -5.530282 -0.674626 0.310994 H -3.921958 3.123183 -0.799644 38 ./Min_5/3_OMe/ , Etot = -1735.71136829 Hartree, Zero point correction = 0.246096 Hartree C -2.011775 -0.200917 -0.203074 C -2.443521 1.092933 -0.511674 C -3.783916 1.472961 -0.468103 C -4.751557 0.533711 -0.105795 C -4.357261 -0.768583 0.190324 C -3.010055 -1.126859 0.135847 N -2.734740 -2.489970 0.432235 C -1.571947 -3.149816 0.362913 O -0.480160 -2.625037 0.064538 Pd -0.082696 -0.663086 -0.250537 O 1.990284 -1.220693 -0.297932 C 2.979881 -0.498335 0.012143 C 4.338031 -1.226802 -0.233392 F 4.368856 -2.424160 0.391110 C -1.580378 -4.622803 0.663027 O 0.542205 1.320570 -0.544158 C 1.042450 1.893317 0.420566 O 0.755570 1.683055 1.680940 C 1.828628 3.201462 0.192972 F 2.466817 3.179717 -0.970204 F 0.916211 4.207740 0.154122 F 2.684793 3.459730 1.173883 O 3.026795 0.650500 0.459322 F 4.519727 -1.452856 -1.553789 F 5.387506 -0.517532 0.203583 H -1.201956 -5.157719 -0.210059 H -0.894267 -4.816712 1.489370 H -2.571522 -4.999554 0.916773 H -3.540969 -3.044099 0.680604 H 0.219553 0.866858 1.741528 H -1.715078 1.836791 -0.805823 O -6.087050 0.782389 -0.020240 H -5.121591 -1.491775 0.454299 H -4.053153 2.489636 -0.717760 C -6.545550 2.095605 -0.321559 H -7.625243 2.069841 -0.189280 H -6.111963 2.833298 0.361176 H -6.311139 2.369923 -1.355046 34 ./Min_5/4_Br/ , Etot = -4194.69440102 Hartree, Zero point correction = 0.203543 Hartree C 1.639632 1.023232 -0.047745 C 2.413567 -0.128077 -0.248971 C 3.798652 -0.085384 -0.147090 C 4.465793 1.098719 0.151227 C 3.714917 2.248268 0.336436 C 2.318944 2.216783 0.234163 N 1.661505 3.462573 0.421335 C 0.360981 3.757243 0.301200 O -0.527782 2.921758 0.038510 Pd -0.339750 0.915191 -0.167058 O -2.474227 0.877628 -0.311157 C -3.251358 -0.088137 -0.059919 C -4.736044 0.253346 -0.397609 F -5.136515 1.365608 0.256512 C -0.057848 5.187819 0.492253 O -0.365754 -1.171874 -0.374231 C -0.781413 -1.841016 0.569675 O -0.681333 -1.537237 1.839830 C -1.152086 -3.321079 0.333606 F -1.669951 -3.495552 -0.875597 F 0.000853 -4.032535 0.406894 F -1.985984 -3.788116 1.254874 O -3.016181 -1.209441 0.395262 F -4.878654 0.486139 -1.720637 F -5.576757 -0.734891 -0.066578 H -0.535169 5.536098 -0.425753 H -0.804198 5.232064 1.287220 H 0.776043 5.845655 0.738272 H 2.269804 4.239665 0.633207 H -0.401042 -0.605112 1.918201 H 1.933196 -1.063701 -0.495423 H 5.543785 1.124878 0.230501 H 4.220582 3.183413 0.558032 Br 4.809651 -1.686075 -0.423350 37 ./Min_5/4_CH3/ , Etot = -1660.48183077 Hartree, Zero point correction = 0.240982 Hartree C -2.315599 -0.006514 -0.175626 C -2.628250 1.329092 -0.466358 C -3.928946 1.831631 -0.416663 C -4.962709 0.956514 -0.064336 C -4.690832 -0.371769 0.213076 C -3.377690 -0.855864 0.153732 N -3.216626 -2.241783 0.428930 C -2.114131 -2.994131 0.343869 O -0.983802 -2.554839 0.045570 Pd -0.431494 -0.625230 -0.237696 O 1.590403 -1.347027 -0.307663 C 2.638833 -0.715087 0.005946 C 3.929877 -1.549085 -0.264735 F 3.870059 -2.751677 0.347587 C -2.240368 -4.465756 0.622951 O 0.356731 1.302826 -0.503102 C 0.910193 1.818893 0.464474 O 0.615097 1.617669 1.724588 C 1.800662 3.059937 0.245993 F 2.429413 2.997654 -0.920870 F 0.974350 4.138415 0.222221 F 2.679672 3.236071 1.224856 O 2.784204 0.417231 0.473504 F 4.076638 -1.774920 -1.589414 F 5.038812 -0.932519 0.165766 H -1.917805 -5.017110 -0.262321 H -1.563448 -4.728518 1.437747 H -3.256412 -4.763119 0.883885 H -4.064993 -2.730068 0.675154 H 0.013644 0.848531 1.780020 H -1.830443 2.002840 -0.751378 H -5.984975 1.314544 -0.015200 H -5.502315 -1.046383 0.471189 C -4.215467 3.278494 -0.726717 H -4.985891 3.371694 -1.497252 H -4.577033 3.806053 0.161381 H -3.320218 3.792391 -1.079831 34 ./Min_5/4_Cl/ , Etot = -2080.77356517 Hartree, Zero point correction = 0.204123 Hartree C -2.143488 -0.434539 -0.113413 C -2.642294 0.852375 -0.353974 C -4.004609 1.115968 -0.286974 C -4.920492 0.113355 0.014914 C -4.444051 -1.167691 0.239054 C -3.073376 -1.444454 0.171502 N -2.708921 -2.799866 0.395257 C -1.502165 -3.373365 0.313747 O -0.447022 -2.757294 0.060121 Pd -0.186107 -0.763212 -0.183520 O 1.908736 -1.194143 -0.268350 C 2.873789 -0.411849 -0.030894 C 4.253871 -1.079008 -0.322875 F 4.370757 -2.257888 0.325092 C -1.409785 -4.856008 0.540881 O 0.294112 1.262326 -0.425467 C 0.835786 1.841590 0.514352 O 0.661359 1.584172 1.786843 C 1.511544 3.206703 0.263056 F 2.073519 3.246851 -0.938266 F 0.531280 4.143941 0.302943 F 2.409782 3.507450 1.193158 O 2.882063 0.751342 0.378180 F 4.385114 -1.326421 -1.645029 F 5.283956 -0.308867 0.050084 H -0.981546 -5.318690 -0.350263 H -0.723887 -5.042439 1.369145 H -2.375274 -5.313602 0.757951 H -3.477071 -3.420568 0.603684 H 0.189570 0.733004 1.870206 H -1.966842 1.657623 -0.604670 H -5.978730 0.329583 0.066363 H -5.146626 -1.964333 0.464465 Cl -4.582838 2.744173 -0.590615 38 ./Min_5/4_OMe/ , Etot = -1735.71303472 Hartree, Zero point correction = 0.246010 Hartree C -2.185023 -0.418655 -0.122192 C -2.647196 0.884423 -0.356529 C -4.002656 1.202953 -0.271327 C -4.931843 0.205542 0.049392 C -4.491386 -1.084156 0.266095 C -3.128527 -1.404868 0.178669 N -2.795419 -2.770414 0.398122 C -1.606873 -3.371264 0.299104 O -0.539403 -2.779187 0.026558 Pd -0.238618 -0.791252 -0.210940 O 1.864345 -1.236948 -0.293846 C 2.829444 -0.467147 -0.029508 C 4.211257 -1.134259 -0.314095 F 4.315904 -2.323252 0.316958 C -1.542064 -4.855199 0.528737 O 0.286311 1.228948 -0.438882 C 0.820082 1.775703 0.525012 O 0.608957 1.494363 1.787962 C 1.502628 3.143760 0.320734 F 2.087555 3.216843 -0.867767 F 0.516635 4.081052 0.361213 F 2.379171 3.428219 1.275279 O 2.841722 0.690282 0.402144 F 4.358890 -1.361919 -1.638299 F 5.240431 -0.374266 0.083348 H -1.132277 -5.329457 -0.364998 H -0.853039 -5.054816 1.351445 H -2.515020 -5.291922 0.755887 H -3.575623 -3.370427 0.621532 H 0.122435 0.647304 1.836246 H -1.933135 1.649281 -0.618399 H -5.981244 0.460993 0.115083 H -5.213044 -1.860555 0.503253 O -4.510888 2.445895 -0.480838 C -3.608645 3.498568 -0.808478 H -4.223430 4.388386 -0.926100 H -2.880393 3.660949 -0.007601 H -3.081663 3.291436 -1.744999 34 ./Min_5/H/ , Etot = -1621.14817799 Hartree, Zero point correction = 0.213819 Hartree C -2.480408 1.899120 -0.590302 C -3.685586 2.595134 -0.580531 C -4.864831 1.940575 -0.230814 C -4.824201 0.593185 0.091529 C -3.608166 -0.102136 0.074382 C -2.406033 0.540191 -0.252554 N -3.690863 -1.485558 0.393617 C -2.733298 -2.419457 0.351061 C -3.116742 -3.837546 0.669210 Pd -0.656131 -0.395835 -0.252924 O 0.458443 1.357808 -0.548476 C 1.095091 1.791460 0.408509 C 2.188513 2.852835 0.163777 F 1.563672 4.057795 0.112705 O -1.540655 -2.190729 0.063727 O 1.203679 -1.465839 -0.260800 C 2.347693 -1.018956 0.038340 O 2.692266 0.087856 0.459998 C 3.470126 -2.079386 -0.187514 F 3.609410 -2.340723 -1.506781 F 4.660691 -1.671795 0.272301 F 3.174045 -3.244260 0.427855 O 0.771038 1.674448 1.672176 F 3.085889 2.894964 1.140973 F 2.795561 2.653829 -0.999272 H -2.873859 -4.465187 -0.190244 H -2.513104 -4.184392 1.509793 H -4.174212 -3.947909 0.910661 H -4.614234 -1.812879 0.636747 H 0.046374 1.022506 1.745182 H -1.577513 2.422582 -0.874714 H -5.808879 2.471053 -0.216387 H -5.739563 0.069535 0.351894 H -3.701482 3.645231 -0.847357 37 ./Min_6/3_CH3/ , Etot = -1660.50858639 Hartree, Zero point correction = 0.240262 Hartree C -4.089612 -1.695954 0.339521 C -2.699137 -1.652849 0.156281 C -2.049615 -0.458995 -0.172851 C -2.852359 0.677357 -0.337413 C -4.228934 0.630536 -0.160760 C -4.873986 -0.561017 0.189679 N -2.032058 -2.897956 0.320288 C -0.749675 -3.202964 0.098176 O 0.111760 -2.373560 -0.260215 Pd -0.093811 -0.355888 -0.416982 O 2.133734 -0.442676 -0.709940 C 2.998493 -0.307517 0.140228 O 2.977663 0.429023 1.197486 O -0.191350 1.702360 -0.553700 C 0.398399 2.465469 0.257758 C 0.020974 3.960935 0.048853 F -1.309360 4.109594 -0.112145 O 1.215179 2.206921 1.150096 C -0.320386 -4.630677 0.290997 C 4.314582 -1.118229 0.016857 F 4.349859 -2.061037 0.981462 F 4.395505 -1.729545 -1.166004 F 5.389048 -0.329747 0.162527 F 0.395880 4.725533 1.079046 F 0.624315 4.433490 -1.062146 H -4.810628 1.536307 -0.296255 H 0.466967 -4.663110 1.046453 H -1.139428 -5.283007 0.594919 H 0.105296 -4.997443 -0.644903 H 2.167171 1.076332 1.205385 H -2.387039 1.613977 -0.607779 C -6.366372 -0.605789 0.393836 H -2.626137 -3.664317 0.600328 H -4.561082 -2.640816 0.598105 H -6.711112 -1.618601 0.610964 H -6.666661 0.037043 1.226536 H -6.894958 -0.252784 -0.496045 34 ./Min_6/3_Cl/ , Etot = -2080.80043980 Hartree, Zero point correction = 0.203470 Hartree C -3.932635 -1.544019 0.283845 C -2.540568 -1.546082 0.122873 C -1.843398 -0.376690 -0.207756 C -2.598471 0.786791 -0.399285 C -3.980838 0.806037 -0.248773 C -4.637691 -0.368029 0.100932 N -1.920992 -2.811130 0.311228 C -0.647100 -3.164625 0.102221 O 0.245238 -2.370791 -0.257502 Pd 0.118813 -0.346850 -0.419852 O 2.333837 -0.512196 -0.688302 C 3.208686 -0.393315 0.154765 O 3.212576 0.346475 1.209384 O 0.091904 1.710698 -0.556673 C 0.695187 2.453968 0.265109 C 0.363989 3.960164 0.055349 F -0.961196 4.146331 -0.110046 O 1.491522 2.166462 1.165850 C -0.272909 -4.604681 0.313461 C 4.505457 -1.233147 0.021886 F 4.526105 -2.175155 0.987261 F 4.562884 -1.846665 -1.160924 F 5.597112 -0.467962 0.158698 F 0.757680 4.711603 1.087180 F 0.984407 4.413952 -1.053392 H -4.538375 1.721006 -0.399554 H 0.508503 -4.657340 1.073877 H -1.117138 -5.222847 0.619424 H 0.144233 -4.996982 -0.615893 H 2.418517 1.012072 1.221752 H -2.093282 1.702500 -0.670121 Cl -6.379971 -0.372904 0.306943 H -2.543285 -3.553240 0.595417 H -4.459900 -2.455153 0.542847 34 ./Min_6/3_F2/ , Etot = -1720.44256248 Hartree, Zero point correction = 0.204885 Hartree C -4.094749 -1.725990 0.345299 C -2.705148 -1.669393 0.167289 C -2.061623 -0.469300 -0.162895 C -2.864566 0.666022 -0.333668 C -4.245111 0.629910 -0.166008 C -4.834637 -0.574504 0.178762 N -2.032046 -2.909137 0.337101 C -0.746160 -3.207323 0.115004 O 0.109017 -2.374073 -0.244911 Pd -0.104238 -0.358082 -0.404442 O 2.113452 -0.437724 -0.703799 C 2.989906 -0.290079 0.132966 O 2.978144 0.452650 1.185488 O -0.216480 1.695776 -0.544416 C 0.372966 2.465437 0.262914 C -0.019033 3.956993 0.053432 F -1.352255 4.091728 -0.097295 O 1.196530 2.213446 1.149747 C -0.310395 -4.632154 0.311519 C 4.309357 -1.092849 -0.005309 F 4.355033 -2.039891 0.954671 F 4.382990 -1.697946 -1.191619 F 5.380447 -0.300202 0.136120 F 0.356909 4.726065 1.078997 F 0.570979 4.431341 -1.063297 H -4.852964 1.515579 -0.298429 H 0.475776 -4.658545 1.068412 H -1.126340 -5.288343 0.615082 H 0.119026 -4.997955 -0.623014 H 2.162640 1.091934 1.201538 H -2.397771 1.602003 -0.602912 F -6.175637 -0.637673 0.352403 H -2.620018 -3.679285 0.619410 H -4.597408 -2.651654 0.602025 38 ./Min_6/3_OMe/ , Etot = -1735.73850596 Hartree, Zero point correction = 0.245404 Hartree C -3.788476 -1.871238 0.311778 C -2.407487 -1.769529 0.132809 C -1.798101 -0.547196 -0.186699 C -2.641657 0.554875 -0.341800 C -4.022115 0.471768 -0.171635 C -4.602565 -0.752227 0.165877 N -1.693898 -2.989126 0.290424 C -0.397873 -3.241220 0.078928 O 0.434604 -2.376809 -0.262696 Pd 0.154169 -0.368740 -0.423665 O 2.385596 -0.377745 -0.700620 C 3.239535 -0.199445 0.152434 O 3.185680 0.549841 1.199553 O -0.026463 1.682259 -0.570092 C 0.525700 2.473979 0.240514 C 0.072217 3.948136 0.031236 F -1.267703 4.028782 -0.105565 O 1.354324 2.257242 1.132790 C 0.083802 -4.653374 0.263241 C 4.583911 -0.965139 0.048003 F 4.635844 -1.906435 1.013592 F 4.701813 -1.573644 -1.133293 F 5.629919 -0.142392 0.208748 F 0.426266 4.736290 1.050740 F 0.629582 4.444743 -1.092766 H -4.621545 1.361787 -0.302531 H 0.866777 -4.661985 1.023815 H -0.711734 -5.339041 0.555923 H 0.529394 -4.995470 -0.672747 H 2.350576 1.164694 1.197435 H -2.212126 1.510924 -0.603004 O -5.934605 -0.956632 0.365627 H -2.259973 -3.780993 0.557025 H -4.252880 -2.819480 0.560887 C -6.808817 0.157963 0.232110 H -7.807522 -0.222262 0.437553 H -6.561978 0.943799 0.953093 H -6.776506 0.568475 -0.782200 34 ./Min_6/4_Br/ , Etot = -4194.72161095 Hartree, Zero point correction = 0.202823 Hartree C -2.746814 -3.064713 0.514764 C -1.452246 -2.579340 0.289782 C -1.237565 -1.236867 -0.051670 C -2.358921 -0.409566 -0.187723 C -3.636678 -0.906956 0.033456 C -3.848261 -2.234580 0.392909 N -0.412569 -3.538442 0.423680 C 0.891667 -3.412035 0.155285 O 1.423903 -2.348978 -0.224623 Pd 0.572201 -0.507329 -0.357570 O 2.683655 0.123903 -0.730477 C 3.494470 0.549806 0.077083 O 3.280689 1.249494 1.136878 O -0.193902 1.400318 -0.478453 C 0.144043 2.321467 0.315304 C -0.703405 3.612604 0.124112 F -2.007737 3.321178 -0.034954 O 1.031434 2.346753 1.175811 C 1.765904 -4.623412 0.318240 C 4.996732 0.217710 -0.116284 F 5.378340 -0.671122 0.824544 F 5.220261 -0.322263 -1.315219 F 5.759263 1.312409 0.007136 F -0.591074 4.445132 1.163580 F -0.287921 4.266111 -0.981497 Br -5.141968 0.258859 -0.158656 H 2.559048 -4.392472 1.031695 H 1.216722 -5.501138 0.659754 H 2.238951 -4.844211 -0.640595 H 2.303444 1.593715 1.186829 H -2.228341 0.625097 -0.466528 H -4.846346 -2.612011 0.567288 H -0.714955 -4.455563 0.717208 H -2.892892 -4.106908 0.782825 37 ./Min_6/4_CH3/ , Etot = -1660.50909330 Hartree, Zero point correction = 0.240299 Hartree C -4.586397 -1.788275 0.339333 C -3.571781 -2.718629 0.481164 C -2.236885 -2.357788 0.256139 C -1.907246 -1.045349 -0.101913 C -2.955260 -0.131659 -0.255853 C -4.290989 -0.475746 -0.043191 N -1.286108 -3.403672 0.409602 C 0.023909 -3.395418 0.146744 C 0.789117 -4.676317 0.329414 Pd -0.039285 -0.477481 -0.391789 O -0.627440 1.499326 -0.524096 C -0.229517 2.381701 0.283058 O 0.639007 2.328936 1.162294 C -5.386643 0.540455 -0.240143 O 0.649855 -2.387552 -0.244041 O 2.136430 -0.023446 -0.730600 C 2.959768 0.322397 0.100733 C 4.434372 -0.130072 -0.059047 F 5.272938 0.913481 0.022277 O 2.781750 1.030667 1.162747 C -0.962684 3.740756 0.087682 F -0.495925 4.356961 -1.018483 F -2.289795 3.560665 -0.073231 F -0.785805 4.564446 1.125286 F 4.746856 -0.999442 0.923694 F 4.628244 -0.737900 -1.230377 H 1.593704 -4.507730 1.047593 H 0.163052 -5.499415 0.674935 H 1.248794 -4.947997 -0.622827 H 1.839006 1.461175 1.191941 H -2.721232 0.882354 -0.547275 H -5.613289 -2.084665 0.521608 H -1.670118 -4.286256 0.713304 H -3.810348 -3.739229 0.767309 H -6.147060 0.460287 0.540818 H -4.988725 1.556247 -0.227698 H -5.887952 0.391388 -1.202266 34 ./Min_6/4_Cl/ , Etot = -2080.80093212 Hartree, Zero point correction = 0.203456 Hartree C -3.298482 -2.871553 0.476445 C -1.978028 -2.455200 0.264498 C -1.690229 -1.126388 -0.076601 C -2.765051 -0.242996 -0.226199 C -4.069386 -0.671657 -0.018347 C -4.353208 -1.985401 0.341079 N -0.990903 -3.466839 0.410133 C 0.320333 -3.409483 0.152947 O 0.911112 -2.376855 -0.225062 Pd 0.157012 -0.492451 -0.365251 O 2.301045 0.030536 -0.721480 C 3.127804 0.407484 0.094112 O 2.943854 1.111095 1.157061 O -0.506444 1.454470 -0.490556 C -0.120458 2.356327 0.303345 C -0.882256 3.697724 0.098243 F -2.197553 3.489399 -0.094652 O 0.758183 2.330721 1.172847 C 1.128477 -4.664513 0.326862 C 4.612904 0.002643 -0.093050 F 4.960370 -0.875583 0.870045 F 4.808333 -0.578229 -1.277541 F 5.421788 1.067422 -0.001850 F -0.744230 4.517820 1.144645 F -0.399236 4.328353 -0.993349 Cl -5.390014 0.466889 -0.213440 H 1.925398 -4.473752 1.047975 H 0.530784 -5.511612 0.664315 H 1.598984 -4.911905 -0.626703 H 1.987032 1.508863 1.199059 H -2.582116 0.783799 -0.505194 H -5.372971 -2.305993 0.503937 H -1.342943 -4.366189 0.703177 H -3.501946 -3.904009 0.744345 34 ./Min_6/4_F/ , Etot = -1720.44304897 Hartree, Zero point correction = 0.204778 Hartree C -3.687550 -2.587852 0.452835 C -2.339515 -2.264321 0.252730 C -1.955767 -0.962424 -0.102263 C -2.965025 -0.009919 -0.278536 C -4.289264 -0.357082 -0.081041 C -4.679085 -1.634175 0.291398 N -1.424555 -3.339888 0.423204 C -0.113644 -3.379644 0.165972 O 0.548603 -2.397603 -0.229741 Pd -0.066140 -0.463149 -0.375281 O 2.113349 -0.104494 -0.716018 C 2.960750 0.222754 0.099702 O 2.821535 0.946038 1.156325 O -0.593623 1.525198 -0.503115 C -0.150071 2.398324 0.292726 C -0.824972 3.786134 0.091813 F -2.152354 3.661774 -0.093532 O 0.725424 2.314178 1.161654 C 0.605395 -4.684561 0.363263 C 4.416748 -0.279543 -0.079658 F 4.715116 -1.149901 0.906335 F 4.570755 -0.903731 -1.248046 F 5.289341 0.736556 -0.021292 F -0.629434 4.595283 1.137427 F -0.309663 4.385397 -1.002477 F -5.243975 0.585009 -0.257267 H 1.405578 -4.539981 1.091569 H -0.052187 -5.485049 0.703067 H 1.068365 -4.974515 -0.581887 H 1.894443 1.409319 1.192279 H -2.724106 1.003379 -0.565606 H -5.724447 -1.868052 0.440855 H -1.839024 -4.206651 0.732079 H -3.962676 -3.600529 0.731303 38 ./Min_6/4_OMe/ , Etot = -1735.74123553 Hartree, Zero point correction = 0.245523 Hartree C -3.073755 -3.155017 0.472220 C -1.787447 -2.633897 0.264900 C -1.618771 -1.283917 -0.058958 C -2.759930 -0.483788 -0.187273 C -4.037164 -1.007233 0.015366 C -4.192450 -2.357157 0.353526 N -0.720143 -3.564189 0.398073 C 0.578517 -3.394531 0.144670 O 1.078988 -2.310248 -0.227804 Pd 0.167622 -0.498702 -0.363699 O 2.276556 0.189453 -0.743866 C 3.076463 0.603581 0.078555 O 2.847579 1.290751 1.145633 O -0.642856 1.400087 -0.484693 C -0.310327 2.330363 0.299265 C -1.203593 3.593232 0.124270 F -2.511360 3.269309 0.262796 O 0.584686 2.379985 1.150038 C 1.495113 -4.573418 0.314828 C 4.582258 0.278027 -0.096766 F 4.960782 -0.603904 0.851327 F 4.821683 -0.265103 -1.291199 F 5.337561 1.378545 0.029396 F -0.924294 4.543333 1.018901 F -1.044180 4.117212 -1.106543 O -5.183342 -0.286081 -0.092813 H 2.261779 -4.321984 1.050230 H 0.971538 -5.475101 0.633842 H 1.999077 -4.765648 -0.634306 H 1.871063 1.627887 1.183093 H -2.633523 0.554519 -0.447763 H -5.186820 -2.753395 0.511729 H -0.997230 -4.490660 0.686925 H -3.192205 -4.204651 0.725702 C -5.080979 1.099643 -0.413608 H -6.103385 1.470593 -0.443676 H -4.513607 1.641092 0.347557 H -4.608537 1.245518 -1.389732 34 ./Min_6/H/ , Etot = -1621.17540228 Hartree, Zero point correction = 0.213166 Hartree C 2.682379 -2.040664 -0.231167 C 2.202326 -0.774498 0.130034 C 3.143716 0.246178 0.309760 C 4.504028 0.026318 0.115667 C 4.962203 -1.233005 -0.265656 C 4.051369 -2.263113 -0.433939 Pd 0.278347 -0.420943 0.398433 O 0.646244 1.604523 0.536962 C 0.152921 2.440172 -0.268107 O -0.706371 2.293703 -1.145488 H 5.202542 0.841876 0.261000 N 1.852252 -3.181760 -0.408243 C 0.547323 -3.322401 -0.154432 C -0.069430 -4.678181 -0.356448 O -1.936464 -0.235613 0.720526 C -2.791532 0.028869 -0.108909 C -4.207793 -0.584536 0.041397 O -0.188263 -2.395244 0.241900 O -2.690842 0.766218 -1.160911 C 0.735853 3.869878 -0.072111 F -4.331994 -1.233356 1.200075 H -0.875597 -4.593597 -1.087583 H 0.648388 -5.425699 -0.695031 H -0.512423 -5.004099 0.586543 H -1.801427 1.299169 -1.182595 H 2.802284 1.228249 0.603005 H 6.018128 -1.414377 -0.424276 H 2.334063 -4.012986 -0.717535 F -5.154303 0.363766 -0.018311 F -4.426371 -1.462301 -0.958898 H 4.396655 -3.253188 -0.717686 F 0.455909 4.674669 -1.101632 F 0.218907 4.425138 1.044030 F 2.075969 3.833367 0.070679 37 ./TS_N/3_CH3/ , Etot = -1660.44792730 Hartree, Zero point correction = 0.233956 Hartree Pd 0.030033 -0.061938 -0.060145 O 2.074732 -0.325023 -0.273277 C 2.783760 -1.358408 -0.152245 O 2.491263 -2.480972 0.271742 C -2.182176 -1.308771 0.105822 C -2.079056 0.090104 -0.053397 C -3.099215 0.749263 -0.753250 C -4.230483 0.048222 -1.153284 C -4.337780 -1.338185 -0.959842 C -3.278093 -2.027112 -0.362386 N -0.927102 -1.811701 0.509403 C -0.701699 -2.844690 1.270306 C -1.790116 -3.614730 1.959843 H -5.044031 0.578105 -1.636381 O 0.455436 1.969179 -0.333366 C -0.273951 2.694512 0.372069 O -1.264643 2.339967 1.068935 C 0.031627 4.213360 0.378884 F 0.102508 4.671235 1.637343 F 1.175253 4.497966 -0.241096 F -0.966407 4.865311 -0.251862 O 0.489619 -3.283528 1.522303 C 4.246243 -1.131653 -0.638142 F 4.800234 -0.078963 -0.009426 F 5.021810 -2.198979 -0.416732 F 4.259280 -0.878508 -1.962888 H -1.415435 -3.930707 2.933317 H -2.697782 -3.026689 2.076200 H -2.019880 -4.517182 1.386812 H -1.540072 1.134335 0.735595 H -3.037851 1.816808 -0.928674 C -5.572118 -2.076096 -1.404172 H -3.297804 -3.108480 -0.312548 H 1.251121 -2.852683 0.973244 H -5.357462 -3.126767 -1.608349 H -6.340175 -2.040831 -0.624299 H -5.999456 -1.629310 -2.304047 34 ./TS_N/3_Cl/ , Etot = -2080.73825339 Hartree, Zero point correction = 0.196993 Hartree Pd 0.221190 -0.024381 -0.013910 O 2.168462 -0.654900 -0.307874 C 2.688176 -1.796077 -0.187652 O 2.223198 -2.837753 0.285014 C -2.166394 -0.862060 0.251181 C -1.832949 0.497733 0.064447 C -2.752397 1.322432 -0.596610 C -4.009102 0.836991 -0.942335 C -4.310473 -0.506690 -0.712962 C -3.388603 -1.388907 -0.156550 N -1.006402 -1.572044 0.618120 C -0.938590 -2.617148 1.396407 C -2.120056 -3.172321 2.136882 H -4.750466 1.485052 -1.390562 O 0.995872 1.889937 -0.336656 C 0.429064 2.744659 0.375195 O -0.584934 2.580692 1.106909 C 0.997668 4.185575 0.334677 F 1.146405 4.667215 1.576411 F 2.173409 4.242296 -0.287172 F 0.128692 4.978495 -0.325281 O 0.164550 -3.252023 1.618043 C 4.141202 -1.844746 -0.747137 F 4.911431 -0.916684 -0.150838 F 4.711493 -3.039181 -0.557430 F 4.135427 -1.593097 -2.071342 H -1.770417 -3.541221 3.100876 H -2.903993 -2.431545 2.278359 H -2.528456 -4.024908 1.587344 H -1.079720 1.428378 0.804727 H -2.515817 2.362821 -0.784127 Cl -5.880418 -1.117146 -1.182221 H -3.610749 -2.444436 -0.095854 H 0.972652 -2.972489 1.034126 34 ./TS_N/3_F/ , Etot = -1720.38123864 Hartree, Zero point correction = 0.198412 Hartree Pd 0.022961 -0.065608 -0.064008 O 2.075541 -0.233200 -0.265910 C 2.831236 -1.233081 -0.142902 O 2.587862 -2.369129 0.276301 C -2.127878 -1.416412 0.088646 C -2.093872 -0.011543 -0.065865 C -3.140177 0.608758 -0.763539 C -4.244400 -0.129356 -1.175355 C -4.242589 -1.504564 -0.967313 C -3.188426 -2.187987 -0.379299 N -0.855488 -1.861720 0.494162 C -0.585922 -2.896495 1.242264 C -1.641675 -3.726770 1.912152 H -5.095377 0.335783 -1.655687 O 0.356214 1.980118 -0.327148 C -0.409447 2.669052 0.377873 O -1.385249 2.265952 1.068342 C -0.173908 4.200492 0.388847 F -0.135463 4.658625 1.648027 F 0.960419 4.537439 -0.221111 F -1.195968 4.805088 -0.250284 O 0.621459 -3.280744 1.492822 C 4.284713 -0.937984 -0.618958 F 4.784967 0.137203 0.015868 F 5.105428 -1.969570 -0.394464 F 4.292939 -0.681457 -1.942609 H -1.251003 -4.057689 2.874052 H -2.570925 -3.178438 2.050655 H -1.839622 -4.619823 1.312812 H -1.604419 1.044748 0.727621 H -3.125224 1.679148 -0.928566 F -5.302114 -2.219391 -1.392893 H -3.195028 -3.268132 -0.348575 H 1.369398 -2.805652 0.955569 38 ./TS_N/3_OMe/ , Etot = -1735.67989156 Hartree, Zero point correction = 0.239174 Hartree Pd 0.236823 -0.047194 -0.023459 O 2.245253 -0.489951 -0.316459 C 2.859303 -1.585046 -0.231252 O 2.484369 -2.677055 0.209244 C -2.068974 -1.082512 0.301876 C -1.833094 0.300521 0.099358 C -2.820502 1.036063 -0.567441 C -4.047721 0.460100 -0.880007 C -4.266241 -0.902711 -0.621558 C -3.251660 -1.697860 -0.068590 N -0.843171 -1.695317 0.636092 C -0.667176 -2.739565 1.395294 C -1.776709 -3.402772 2.157977 H -4.822424 1.068734 -1.324057 O 0.821747 1.942825 -0.335565 C 0.202458 2.732185 0.403799 O -0.775708 2.473429 1.160006 C 0.640665 4.218188 0.378901 F 0.809536 4.679965 1.626379 F 1.774428 4.395994 -0.296556 F -0.325333 4.950157 -0.214309 O 0.492727 -3.282751 1.579169 C 4.307914 -1.499241 -0.797079 F 4.988758 -0.490323 -0.223787 F 4.996503 -2.628398 -0.594322 F 4.270071 -1.271497 -2.126567 H -1.369941 -3.760926 3.103418 H -2.612241 -2.729233 2.335488 H -2.133608 -4.273538 1.601190 H -1.185669 1.308090 0.861341 H -2.664068 2.086661 -0.782582 O -5.416035 -1.553196 -0.906928 H -3.405856 -2.765499 -0.000135 H 1.256672 -2.926060 0.980730 C -6.480774 -0.834536 -1.528891 H -7.281261 -1.557999 -1.665178 H -6.829619 -0.018296 -0.889790 H -6.173076 -0.440179 -2.501544 34 ./TS_N/4_Br/ , Etot = -4194.65791914 Hartree, Zero point correction = 0.196466 Hartree Pd 0.652819 -0.117434 0.072389 O 2.647906 0.078229 -0.414535 C 3.577911 -0.772494 -0.425793 O 3.600521 -1.933462 -0.007671 C -1.188872 -1.833671 0.441607 C -1.433875 -0.446920 0.345811 C -2.658360 -0.005083 -0.168900 C -3.639570 -0.945135 -0.465242 C -3.397107 -2.315456 -0.348346 C -2.150037 -2.771128 0.069194 N 0.185731 -2.045848 0.668369 C 0.726998 -3.011909 1.357087 C -0.071134 -4.014978 2.137477 Br -5.355470 -0.353667 -1.060974 O 0.601317 1.957851 -0.165529 C -0.178453 2.495110 0.648814 O -0.975202 1.918736 1.437484 C -0.208160 4.044016 0.683835 F -0.067841 4.483486 1.942728 F 0.754216 4.581115 -0.063388 F -1.397983 4.470570 0.216531 O 2.006368 -3.174359 1.448993 C 4.872284 -0.220412 -1.094052 F 5.261442 0.924635 -0.505784 F 5.885024 -1.090073 -1.017649 F 4.643406 0.037057 -2.397408 H 0.481589 -4.251892 3.046421 H -1.064771 -3.647946 2.384988 H -0.163767 -4.938495 1.559384 H -1.013330 0.672162 1.082751 H -2.865800 1.051440 -0.276508 H -4.171456 -3.022947 -0.614339 H -1.932156 -3.830723 0.060112 H 2.579943 -2.579082 0.828635 37 ./TS_N/4_CH3/ , Etot = -1660.44716418 Hartree, Zero point correction = 0.234023 Hartree Pd 0.080735 -0.146876 -0.040080 O 2.084389 0.317989 -0.283062 C 3.110009 -0.409133 -0.207118 O 3.234591 -1.573716 0.183442 C -1.556085 -2.090249 0.088549 C -1.954861 -0.742012 -0.024247 C -3.151957 -0.445250 -0.686030 C -4.000962 -1.466994 -1.118245 C -3.578082 -2.796594 -0.969926 C -2.346885 -3.122812 -0.408650 N -0.198139 -2.136201 0.469173 C 0.384030 -3.048843 1.193146 C -0.358477 -4.172016 1.856295 C -5.345613 -1.151700 -1.720514 O -0.224646 1.913262 -0.251489 C -1.151012 2.319298 0.478845 O -1.945535 1.621621 1.167089 C -1.393251 3.848534 0.530556 F -1.481436 4.266700 1.801512 F -0.423026 4.530868 -0.074552 F -2.558756 4.129650 -0.087798 O 1.657623 -3.053251 1.427338 C 4.390407 0.322690 -0.708678 F 4.563564 1.485894 -0.055081 F 5.492359 -0.415630 -0.535430 F 4.279190 0.597771 -2.024390 H 0.120534 -4.374720 2.814044 H -1.410944 -3.938219 2.001643 H -0.274097 -5.076644 1.247908 H -1.783617 0.402510 0.791188 H -3.457841 0.587596 -0.810729 H -4.214859 -3.594138 -1.337622 H -2.002063 -4.148424 -0.406520 H 2.213001 -2.371292 0.887779 H -5.614817 -1.878529 -2.490052 H -6.129594 -1.175196 -0.956576 H -5.354561 -0.157274 -2.170417 34 ./TS_N/4_Cl/ , Etot = -2080.73732080 Hartree, Zero point correction = 0.197174 Hartree C -1.530937 -1.929621 0.231532 C -1.831271 -0.553901 0.133442 C -3.036812 -0.160351 -0.457684 C -3.952606 -1.138417 -0.829477 C -3.656570 -2.497707 -0.711524 C -2.421551 -2.903391 -0.215759 Pd 0.252683 -0.130222 0.003191 O 0.124720 1.942584 -0.220931 C -0.728727 2.436184 0.545715 C -0.827496 3.981859 0.593569 F 0.154391 4.568141 -0.088381 N -0.166485 -2.084268 0.549358 C 0.368773 -3.033617 1.265284 O 1.644777 -3.140789 1.445029 O 2.263593 0.158224 -0.350119 C 3.232456 -0.646155 -0.293606 C 4.543503 -0.028093 -0.864476 F 5.591996 -0.842512 -0.705362 O 3.281270 -1.806498 0.123666 C -0.435485 -4.080401 1.979163 O -1.549040 1.816519 1.275320 F -2.003903 4.363393 0.058527 F -0.782843 4.411391 1.862965 F 4.401599 0.213546 -2.183256 F 4.825653 1.137394 -0.255975 H 0.064397 -4.305332 2.921106 H -1.458591 -3.759426 2.162279 H -0.448683 -4.999331 1.386682 H -1.509148 0.574495 0.907541 H -3.288114 0.886319 -0.569489 H -4.381407 -3.231857 -1.038330 H -2.156178 -3.952055 -0.221460 Cl -5.509273 -0.660140 -1.473705 H 2.233076 -2.511176 0.874902 38 ./TS_N/4_OMe/ , Etot = -1735.67775277 Hartree, Zero point correction = 0.239139 Hartree Pd 0.267592 -0.148871 0.019686 O 2.246426 0.365796 -0.313744 C 3.289399 -0.340649 -0.304705 O 3.457711 -1.508905 0.056558 C -1.318632 -2.122995 0.219638 C -1.757029 -0.787845 0.141834 C -2.986595 -0.499461 -0.467389 C -3.806472 -1.550257 -0.882167 C -3.357299 -2.878973 -0.777243 C -2.103543 -3.171534 -0.267198 N 0.056534 -2.142288 0.532276 C 0.695877 -3.047911 1.214232 C 0.010877 -4.190268 1.905677 O -5.049676 -1.396549 -1.402216 O -0.102875 1.908250 -0.174591 C -1.002044 2.290913 0.598758 O -1.742047 1.573947 1.329338 C -1.292723 3.811377 0.652488 F -1.359973 4.235267 1.922160 F -0.365208 4.522349 0.014989 F -2.485826 4.048007 0.065684 O 1.981344 -3.030245 1.377829 C 4.526343 0.426436 -0.859953 F 4.697329 1.593797 -0.213467 F 5.654388 -0.281930 -0.736812 F 4.349552 0.698862 -2.169396 H 0.543738 -4.392547 2.834701 H -1.036202 -3.976084 2.109395 H 0.078008 -5.088382 1.285503 H -1.567626 0.366482 0.954449 H -3.317979 0.526273 -0.546029 H -4.007669 -3.666042 -1.138170 H -1.734691 -4.188544 -0.287689 H 2.491486 -2.335752 0.813006 C -5.539572 -0.073455 -1.606114 H -6.527067 -0.189454 -2.046993 H -5.623198 0.466586 -0.657975 H -4.894707 0.483725 -2.292655 34 ./TS_N/H/ , Etot = -1621.11326134 Hartree, Zero point correction = 0.206849 Hartree Pd -0.065177 -0.201095 -0.121081 O 1.798041 0.686867 -0.237149 C 2.949985 0.201827 -0.079776 O 3.297920 -0.909212 0.330590 C -1.919824 -1.221820 -0.251876 C -3.115726 -1.173829 -0.979527 C -3.670806 -2.351484 -1.473443 C -2.993840 -3.565474 -1.329758 C -1.753724 -3.626391 -0.697369 C -1.243792 -2.456347 -0.139825 N 0.063025 -2.218323 0.336217 C 0.776669 -3.001794 1.094409 C 0.252634 -4.277475 1.686562 O -0.790054 1.752742 -0.311022 C -1.825994 1.925343 0.363297 O -2.492355 1.049918 0.980068 O 1.998567 -2.734278 1.426041 C -2.391927 3.365684 0.438108 F -3.580591 3.405941 -0.196408 F -2.585463 3.723598 1.716219 F -1.581312 4.254180 -0.133325 C 4.071169 1.199956 -0.495994 F 4.001389 1.444091 -1.820599 F 3.932266 2.371647 0.149821 F 5.292393 0.723891 -0.229697 H 0.692813 -4.396123 2.676474 H -0.833129 -4.284111 1.752311 H 0.578998 -5.124803 1.077349 H -2.046028 -0.095866 0.592057 H -3.639493 -0.233796 -1.104909 H -3.422248 -4.469788 -1.745696 H -1.189017 -4.549038 -0.683264 H -4.627422 -2.325317 -1.981208 H 2.428492 -1.930150 0.941928 37 ./TS_O/3_CH3/ , Etot = -1660.45428918 Hartree, Zero point correction = 0.234754 Hartree C -1.915043 -0.458731 -0.166670 C -2.881310 0.135836 -1.006002 C -4.156234 -0.384547 -1.136283 C -4.531944 -1.535167 -0.427247 C -3.579213 -2.166307 0.372889 C -2.288025 -1.654731 0.481175 H -4.878722 0.107448 -1.777783 N -1.344460 -2.396192 1.240338 C -0.094612 -2.691448 0.818140 O 0.378581 -2.220393 -0.236582 Pd 0.140602 -0.204703 -0.526733 O 0.036421 1.865151 -0.579555 C -0.623990 2.354564 0.365559 C -0.614321 3.898929 0.484660 F -1.739451 4.380491 -0.088892 C 0.745313 -3.609708 1.645469 O 2.166414 -0.107977 -0.896751 C 2.893998 -0.507280 0.077977 C 4.400446 -0.582826 -0.313428 F 4.771783 0.382327 -1.170525 O 2.565817 -0.856876 1.201533 O -1.339226 1.735624 1.190246 F -0.602935 4.282348 1.766908 F 0.434230 4.443865 -0.131329 F 5.196338 -0.498378 0.764465 F 4.649881 -1.776073 -0.908676 H 1.167236 -4.379278 0.997470 H 1.576822 -3.009174 2.026820 H 0.200061 -4.070694 2.469364 H -1.685501 -2.895141 2.049421 H -1.480207 0.520978 0.638126 H -2.623893 1.052233 -1.525096 C -5.930483 -2.077770 -0.536185 H -3.835987 -3.088702 0.883639 H -6.013563 -3.070030 -0.090735 H -6.636715 -1.417886 -0.022486 H -6.246174 -2.140411 -1.580402 34 ./TS_O/3_Cl/ , Etot = -2080.74372135 Hartree, Zero point correction = 0.198050 Hartree C -1.756372 -0.168589 -0.101435 C -2.645493 0.541324 -0.934110 C -3.978295 0.187946 -1.065105 C -4.449943 -0.910466 -0.346993 C -3.605814 -1.671429 0.454104 C -2.264430 -1.311835 0.552671 H -4.650910 0.756246 -1.693291 N -1.413262 -2.159427 1.308687 C -0.216880 -2.615327 0.869366 O 0.295902 -2.210411 -0.193314 Pd 0.315417 -0.180382 -0.495242 O 0.474377 1.881560 -0.573216 C -0.101162 2.459619 0.378796 C 0.102970 3.992232 0.475369 F -0.957308 4.601660 -0.099634 C 0.508502 -3.632759 1.687796 O 2.321789 -0.347229 -0.903274 C 3.014077 -0.837438 0.058051 C 4.495922 -1.058289 -0.371698 F 5.024764 0.040308 -0.941263 O 2.664872 -1.151075 1.184615 O -0.870276 1.941278 1.222878 F 0.170994 4.387967 1.751423 F 1.207126 4.391615 -0.154144 F 5.270950 -1.389877 0.671110 F 4.573559 -2.065976 -1.271800 H 0.809377 -4.455755 1.037795 H 1.421063 -3.147327 2.047163 H -0.076289 -4.012056 2.525921 H -1.804653 -2.606577 2.125359 H -1.171026 0.742517 0.679606 H -2.282525 1.421662 -1.451989 Cl -6.129335 -1.363953 -0.473572 H -3.985259 -2.552135 0.956878 34 ./TS_O/3_F/ , Etot = -1720.38676829 Hartree, Zero point correction = 0.199512 Hartree C -1.930123 -0.483930 -0.159817 C -2.899233 0.103520 -1.000839 C -4.169533 -0.427777 -1.150555 C -4.476498 -1.581493 -0.440537 C -3.558875 -2.232746 0.368323 C -2.281379 -1.691530 0.483990 F -5.707039 -2.109066 -0.555417 N -1.328583 -2.415141 1.246231 C -0.073776 -2.695727 0.821652 O 0.389771 -2.221036 -0.234475 Pd 0.126944 -0.207438 -0.527306 O 0.004067 1.858416 -0.579348 C -0.657874 2.341346 0.369179 C -0.661507 3.885981 0.487665 C 0.777403 -3.600857 1.650798 O 2.144956 -0.087858 -0.902064 C 2.877390 -0.472823 0.076202 C 4.384909 -0.529418 -0.313248 O 2.550310 -0.821471 1.199917 O -1.364918 1.714429 1.194197 H -4.918434 0.035139 -1.779486 F 5.176592 -0.427490 0.765537 F 4.650224 -1.722645 -0.900694 F 4.742633 0.435709 -1.175349 H 1.212683 -4.363570 1.003574 H 1.598823 -2.987229 2.033580 H 0.237805 -4.069991 2.473662 H -1.662440 -2.917495 2.056363 H -1.496792 0.496071 0.639598 H -3.835217 -3.161789 0.851266 F -0.665405 4.269518 1.769214 F 0.388192 4.438017 -0.119322 F -1.785424 4.356135 -0.097241 H -2.652633 1.028262 -1.509349 38 ./TS_O/3_OMe/ , Etot = -1735.68593431 Hartree, Zero point correction = 0.240072 Hartree C -1.736676 -0.076525 -0.197546 C -2.598147 0.670025 -1.040581 C -3.938339 0.384194 -1.166634 C -4.487369 -0.692096 -0.448251 C -3.666184 -1.491241 0.353280 C -2.308000 -1.193922 0.446982 O -5.809695 -0.892558 -0.609756 C -6.441795 -1.961666 0.092105 N -1.501018 -2.084063 1.202905 C -0.314152 -2.579160 0.779669 O 0.226561 -2.194368 -0.276219 Pd 0.320209 -0.161954 -0.555953 O 0.530225 1.902797 -0.583355 C -0.042702 2.486389 0.363354 C 0.220809 4.007045 0.498509 C 0.366820 -3.617434 1.610859 O 2.349136 -0.381684 -0.892467 C 2.984759 -0.898471 0.089446 C 4.469556 -1.203513 -0.272053 O 2.582468 -1.204445 1.202710 O -0.853868 1.989255 1.184239 H -4.592793 0.976929 -1.792616 F 5.242119 -1.276986 0.823873 F 4.542689 -2.404471 -0.899136 F 5.011180 -0.286421 -1.090836 H 0.666951 -4.443467 0.964644 H 1.280072 -3.152613 1.995514 H -0.246854 -3.987586 2.432517 H -1.915740 -2.516189 2.015871 H -1.196803 0.833165 0.637022 H -4.059396 -2.362529 0.859281 F 0.321775 4.363779 1.785004 F 1.331265 4.382902 -0.134920 F -0.821785 4.675041 -0.042798 H -2.190992 1.527238 -1.564729 H -7.494297 -1.906185 -0.175163 H -6.036450 -2.928981 -0.219303 H -6.331440 -1.839772 1.173732 34 ./TS_O/4_Br/ , Etot = -4194.66335517 Hartree, Zero point correction = 0.197425 Hartree C -1.388218 -1.987216 1.036420 C -1.288662 -0.754204 0.359715 C -2.430842 -0.275588 -0.310488 C -3.628295 -0.970562 -0.253391 C -3.728249 -2.155614 0.475699 C -2.603618 -2.665061 1.112857 Pd 0.643896 -0.245442 -0.342441 O 2.535629 0.080006 -1.065606 C 3.464156 -0.203095 -0.227884 O 3.375217 -0.562694 0.935059 Br -5.165584 -0.294461 -1.158560 N -0.247587 -2.592477 1.625984 C 0.942980 -2.731281 1.000630 C 2.017668 -3.526331 1.667183 O 1.169327 -2.214431 -0.113174 O 0.285525 1.790418 -0.373045 C -0.256879 2.207745 0.678712 O -0.731407 1.513621 1.607772 C -0.419307 3.743098 0.806282 F -1.683398 4.070458 0.462111 F -0.211668 4.141945 2.066577 F 0.417237 4.404523 0.007435 C 4.879424 -0.101783 -0.871581 F 4.964652 0.852953 -1.810826 F 5.821611 0.146819 0.051160 F 5.187516 -1.284327 -1.459544 H 2.421947 -4.240903 0.948743 H 2.817560 -2.821723 1.914413 H 1.678792 -4.046413 2.563386 H -0.383618 -3.115673 2.479108 H -0.806254 0.269452 1.060524 H -2.379784 0.669204 -0.836774 H -4.669732 -2.686029 0.527477 H -2.668372 -3.611449 1.637964 37 ./TS_O/4_CH3/ , Etot = -1660.45345251 Hartree, Zero point correction = 0.234906 Hartree C -2.894081 -0.507017 -0.819447 C -4.065288 -1.248981 -0.929080 C -4.142730 -2.451558 -0.212481 C -3.074978 -2.913315 0.545784 C -1.900315 -2.166745 0.617400 C -1.802611 -0.918796 -0.029237 C -5.218054 -0.782623 -1.778999 N -0.799274 -2.714636 1.327575 C 0.464474 -2.752927 0.852493 C 1.505411 -3.491334 1.629797 Pd 0.148531 -0.257614 -0.469343 O 2.094520 0.227339 -0.935075 C 2.931614 -0.024898 0.000898 O 2.730497 -0.429812 1.135365 O 0.789516 -2.188998 -0.213666 O -0.366719 1.750580 -0.501714 C -1.064169 2.094617 0.480882 O -1.595237 1.341090 1.331343 C -1.362539 3.608735 0.611930 C 4.403947 0.188731 -0.462661 F 5.219425 0.425576 0.577005 F 4.847867 -0.935625 -1.078083 F 4.541935 1.205803 -1.328899 H 2.039251 -4.160297 0.953227 H 2.220300 -2.741739 1.982439 H 1.099434 -4.054702 2.470319 H -1.000215 -3.268199 2.147972 H -1.509271 0.122451 0.763350 H -2.830103 0.451891 -1.322846 H -5.048392 -3.046175 -0.264192 H -5.347496 -1.433427 -2.649075 H -6.154882 -0.797287 -1.216161 H -5.055930 0.233007 -2.142037 H -3.142448 -3.869991 1.052290 F -1.431396 3.978697 1.895693 F -0.441530 4.355190 0.002831 F -2.559908 3.860608 0.036761 34 ./TS_O/4_Cl/ , Etot = -2080.74258086 Hartree, Zero point correction = 0.198037 Hartree C -2.981088 -2.776287 0.773436 C -1.782891 -2.064399 0.791478 C -1.669796 -0.821856 0.134683 C -2.773358 -0.367739 -0.611245 C -3.951719 -1.095393 -0.646677 C -4.070502 -2.290723 0.061960 N -0.671291 -2.644364 1.457315 C 0.565517 -2.741767 0.920485 O 0.858179 -2.205205 -0.168405 Pd 0.292292 -0.249996 -0.419522 O -0.126566 1.774813 -0.460416 C -0.752130 2.163877 0.555322 C -0.967450 3.692271 0.688286 F -0.114275 4.386577 -0.063592 Cl -5.315111 -0.504712 -1.568291 O 2.223292 0.138064 -0.992132 C 3.093490 -0.131021 -0.089617 C 4.549370 0.013610 -0.625447 F 4.923122 -1.146536 -1.219766 O 2.927174 -0.506204 1.059815 C 1.611497 -3.513589 1.656377 O -1.268242 1.445164 1.442690 F -2.222956 3.985915 0.287470 F -0.831618 4.083329 1.960921 F 4.682407 0.995201 -1.531094 F 5.417251 0.254281 0.369250 H 2.088514 -4.206888 0.962138 H 2.369700 -2.789299 1.969457 H 1.223430 -4.054734 2.519534 H -0.853770 -3.178798 2.294637 H -1.266686 0.206063 0.879045 H -2.715551 0.583651 -1.125019 H -5.000114 -2.843831 0.038326 H -3.056730 -3.729568 1.284274 38 ./TS_O/4_OMe/ , Etot = -1735.68429490 Hartree, Zero point correction = 0.240066 Hartree C -1.616185 -0.968281 0.119160 C -2.743359 -0.537833 -0.610864 C -3.903773 -1.303349 -0.660733 C -3.948331 -2.525802 0.028677 C -2.839575 -2.984415 0.716714 C -1.666963 -2.225482 0.746402 O -5.034022 -0.956591 -1.321096 C -5.050105 0.283437 -2.027173 N -0.525731 -2.774266 1.389132 C 0.713281 -2.785076 0.855631 O 0.978289 -2.202521 -0.218543 Pd 0.301207 -0.275873 -0.408362 O -0.256845 1.723964 -0.384822 C -0.902574 2.039578 0.641605 C -1.240390 3.542238 0.801222 C 1.802541 -3.514597 1.573182 O 2.210982 0.254578 -0.965748 C 3.104585 0.002989 -0.082542 C 4.534886 0.301461 -0.625461 O 2.977455 -0.438208 1.048434 O -1.361602 1.263653 1.513784 F 5.452255 0.283841 0.353069 F 4.891445 -0.639215 -1.532161 F 4.608892 1.500436 -1.232033 H 2.310896 -4.169946 0.864311 H 2.524023 -2.758846 1.897732 H 1.446496 -4.092045 2.426724 H -0.675979 -3.330662 2.218482 H -1.285961 0.057897 0.922277 H -2.702732 0.430890 -1.089728 H -4.861235 -3.106854 -0.006323 H -2.873510 -3.951609 1.205966 F -1.281049 3.898364 2.089165 F -0.364133 4.322989 0.170119 F -2.464399 3.760890 0.265737 H -6.035672 0.350264 -2.481916 H -4.903370 1.126218 -1.344967 H -4.283720 0.300780 -2.807893 34 ./TS_O/H/ , Etot = -1621.11925663 Hartree, Zero point correction = 0.207710 Hartree C -1.940956 -1.034971 -0.241933 C -2.992214 -0.662509 -1.103376 C -4.099546 -1.475452 -1.295263 C -4.183199 -2.693467 -0.619430 C -3.147355 -3.111036 0.209469 C -2.025553 -2.301074 0.375371 N -0.952199 -2.804041 1.157903 C 0.342627 -2.780823 0.770989 O 0.715067 -2.187737 -0.262665 Pd 0.007232 -0.281272 -0.535713 O -0.584665 1.704116 -0.570322 C -1.363765 1.999967 0.365922 C -1.730935 3.498421 0.503753 C 1.357755 -3.485830 1.610655 O 1.952336 0.296595 -0.865906 C 2.743459 0.064353 0.115430 C 4.220434 0.390853 -0.260243 O 2.495652 -0.379268 1.225209 O -1.922437 1.208060 1.161914 F 4.695417 -0.543117 -1.118240 F 4.341036 1.590854 -0.856164 F 5.019188 0.389445 0.817342 H 1.966950 -4.120587 0.965507 H 2.012296 -2.711413 2.022107 H 0.919129 -4.079038 2.413327 H -1.185077 -3.384211 1.951077 H -1.744683 0.003790 0.580320 H -2.947203 0.305409 -1.589471 H -5.049038 -3.330968 -0.752296 H -3.193730 -4.079724 0.694660 F -1.893490 3.838841 1.787265 F -0.804730 4.292155 -0.032978 F -2.899309 3.713949 -0.140535 H -4.901060 -1.160296 -1.951871 37 ./Min_1/3_CH3/ , CPCM DCM, Etot = -1660.49646971 Hartree, Zero point correction = 0.239659 Hartree C 1.141159 2.466947 -0.299856 C -0.166086 2.300342 0.155985 C -1.166445 3.208578 -0.180351 C -0.837981 4.306128 -0.972889 C 0.466817 4.484661 -1.420074 C 1.473328 3.567254 -1.089746 N -0.545512 1.163772 0.983292 C -0.155390 1.144961 2.411277 C 1.215615 1.628522 2.754291 Pd 0.028265 -0.665840 0.155626 O -1.872098 -1.256244 -0.283698 C -2.965963 -0.632957 -0.084632 O -3.168332 0.453448 0.442253 O 2.130700 -0.585869 0.406564 C 2.274967 -1.722072 -0.138753 O 1.299492 -2.388386 -0.543904 C 3.711443 -2.250518 -0.334494 F 4.227241 -1.742194 -1.472176 F 4.505973 -1.882422 0.680697 F 3.730490 -3.584755 -0.427991 O -0.969569 0.729226 3.191379 C -4.179052 -1.448536 -0.627333 F -5.338607 -0.812549 -0.416707 F -4.059273 -1.657483 -1.954686 F -4.255735 -2.654467 -0.029054 H 0.709133 5.340406 -2.040311 H 1.965400 1.037554 2.224632 H 1.337733 2.669712 2.450122 H 1.357950 1.535379 3.828095 H 1.899216 1.734716 -0.058855 C 2.887337 3.768077 -1.569781 H -1.607276 5.019327 -1.242678 H -2.180874 3.057157 0.166478 H -1.578012 1.063290 0.963075 H 3.483589 2.864166 -1.437207 H 2.908271 4.044352 -2.626432 H 3.372409 4.575257 -1.012118 34 ./Min_1/3_Cl/ , CPCM DCM, Etot = -2080.78764447 Hartree, Zero point correction = 0.203001 Hartree C 1.251527 2.167012 -0.114252 C -0.046016 2.129368 0.392991 C -0.933102 3.182994 0.183754 C -0.507576 4.298903 -0.531753 C 0.787808 4.367218 -1.036144 C 1.648542 3.294988 -0.818566 N -0.522791 0.982457 1.148073 C -0.095567 0.815866 2.558929 C 1.316551 1.167792 2.892774 Pd -0.174059 -0.824925 0.157937 O -2.106940 -1.084305 -0.415692 C -3.122423 -0.379074 -0.104770 O -3.201378 0.614716 0.606592 O 1.893080 -1.000024 0.480309 C 1.960075 -2.085740 -0.178352 O 0.951344 -2.608888 -0.689370 C 3.354182 -2.726343 -0.343442 F 4.128213 -1.944643 -1.120304 F 3.959766 -2.854879 0.848888 F 3.273305 -3.933243 -0.910453 O -0.918550 0.396244 3.326112 C -4.413913 -0.919800 -0.790013 F -5.507053 -0.273409 -0.365086 F -4.335420 -0.761114 -2.128464 F -4.588308 -2.232019 -0.543412 H 1.122974 5.232062 -1.592457 H 2.002643 0.564752 2.295037 H 1.511909 2.217985 2.667772 H 1.480229 0.978018 3.950649 H 1.929772 1.337295 0.019369 Cl 3.282186 3.357138 -1.460861 H -1.190651 5.122217 -0.697646 H -1.941738 3.129032 0.572694 H -1.561526 0.989342 1.156552 34 ./Min_1/3_F/ , CPCM DCM, Etot = -1720.43010004 Hartree, Zero point correction = 0.204374 Hartree Pd 0.032899 -0.675421 0.138359 O 1.333974 -2.397188 -0.534734 C 2.294804 -1.698399 -0.152529 C 3.739739 -2.209480 -0.331110 F 3.803491 -3.535836 -0.158377 N -0.538187 1.164914 0.953862 C -0.167701 1.144017 2.389558 O -0.995987 0.733172 3.155923 O -1.869197 -1.285232 -0.255211 C -2.958441 -0.645000 -0.085939 C -4.177439 -1.472484 -0.595782 F -4.243974 -2.668419 0.021911 O 2.123797 -0.548547 0.358204 C -0.143388 2.299464 0.135347 C 1.171297 2.457631 -0.301321 C 1.460126 3.570013 -1.070705 C 0.508854 4.512823 -1.428332 C -0.798703 4.323163 -0.989682 C -1.132734 3.219468 -0.208719 H -1.563729 5.040247 -1.258245 C 1.201962 1.617762 2.750331 O -3.151546 0.466308 0.390533 F 4.168002 -1.928386 -1.577922 F 4.575112 -1.625509 0.537234 F -5.334605 -0.834348 -0.379834 F -4.074135 -1.701460 -1.921437 H 0.789079 5.362633 -2.036593 H 1.955223 1.030409 2.221531 H 1.330582 2.662890 2.462171 H 1.333558 1.511506 3.824248 H 1.946035 1.739695 -0.076499 F 2.735748 3.734452 -1.500287 H -2.150414 3.071639 0.128565 H -1.571685 1.069526 0.917249 38 ./Min_1/3_OMe/ , CPCM DCM, Etot = -1735.72917163 Hartree, Zero point correction = 0.244959 Hartree C 1.255361 2.187109 -0.197185 C -0.054972 2.200428 0.282526 C -0.918597 3.257852 0.024310 C -0.446182 4.337456 -0.725844 C 0.852960 4.352623 -1.207949 C 1.708257 3.271851 -0.946864 N -0.568827 1.087156 1.067597 C -0.191093 0.976568 2.495207 C 1.211845 1.334728 2.861524 Pd -0.193542 -0.761990 0.172903 O -2.120039 -1.081491 -0.386564 C -3.145483 -0.363287 -0.145238 O -3.240762 0.691114 0.469461 O 1.873948 -0.906893 0.526178 C 1.959201 -2.012237 -0.094700 O 0.961608 -2.569445 -0.591997 C 3.363150 -2.630612 -0.260140 F 3.977261 -2.072883 -1.323918 F 4.123248 -2.405723 0.821296 F 3.292795 -3.950428 -0.463935 O -1.041533 0.596370 3.254282 C -4.430440 -1.002520 -0.754119 F -5.507130 -0.228881 -0.565012 F -4.292414 -1.199405 -2.080558 F -4.679279 -2.200864 -0.186330 H 1.224457 5.182721 -1.795456 H 1.912670 0.694145 2.322755 H 1.425903 2.368320 2.583586 H 1.335085 1.202507 3.933582 H 1.891524 1.338437 -0.004862 O 2.958617 3.355236 -1.467882 H -1.105597 5.170392 -0.935940 H -1.935122 3.239769 0.394972 H -1.606229 1.103514 1.039152 C 3.852924 2.258149 -1.257873 H 4.776641 2.529477 -1.763093 H 4.046882 2.109329 -0.192134 H 3.451866 1.338704 -1.692936 34 ./Min_1/4_Br/ , CPCM DCM, Etot = -4194.70823167 Hartree, Zero point correction = 0.202510 Hartree C 1.817123 -0.958022 0.391872 C 1.422085 0.302183 0.838325 C 2.293643 1.387224 0.762559 C 3.575966 1.213615 0.251164 C 3.965486 -0.049857 -0.179878 C 3.098195 -1.137534 -0.116397 N 0.093252 0.543808 1.375188 C -0.231953 0.083280 2.746599 C 0.306205 -1.244073 3.168332 Pd -1.413058 -0.133530 0.092621 O -1.958178 1.727768 -0.527782 C -1.516616 2.854952 -0.129026 O -0.669044 3.113099 0.716595 O -1.233284 -2.207139 0.391778 C -2.155129 -2.459686 -0.445084 O -2.766023 -1.552675 -1.044799 C -2.475564 -3.940285 -0.738532 F -1.651069 -4.397302 -1.702599 F -2.299988 -4.699815 0.351719 F -3.735606 -4.088392 -1.162854 O -0.918036 0.810131 3.412379 C -2.215073 4.028273 -0.881110 F -1.737468 5.218097 -0.494729 F -2.032005 3.923113 -2.212674 F -3.543602 4.021662 -0.648742 Br 5.725915 -0.298125 -0.887355 H -0.050950 -2.023176 2.492061 H 1.397224 -1.242571 3.130834 H -0.029836 -1.448500 4.181819 H 1.132404 -1.793826 0.417983 H 3.409067 -2.112082 -0.466965 H 4.254726 2.053223 0.191297 H 1.974239 2.366360 1.096734 H -0.098059 1.564518 1.357406 37 ./Min_1/4_CH3/ , CPCM DCM, Etot = -1660.49624341 Hartree, Zero point correction = 0.239837 Hartree C 0.383079 4.556190 -1.089975 C 1.403917 3.667494 -0.730281 C 1.134154 2.493798 -0.037545 C -0.181827 2.196667 0.315219 C -1.218343 3.055366 -0.049065 C -0.930817 4.224522 -0.745030 N -0.538493 0.994178 1.049997 C -0.197598 0.889090 2.486987 C 1.151110 1.369585 2.913031 C 0.696231 5.840717 -1.810094 Pd 0.126653 -0.760761 0.136208 O 2.211128 -0.527499 0.344550 C 2.442309 -1.619601 -0.259276 C 3.916034 -2.001842 -0.510797 F 4.697411 -1.619346 0.509567 O 1.522285 -2.351566 -0.676451 O -1.742067 -1.462302 -0.270876 C -2.863085 -0.880285 -0.101584 O -3.117031 0.206868 0.401624 F 4.054940 -3.321267 -0.681541 F 4.357425 -1.385528 -1.626379 O -1.031363 0.410225 3.208112 C -4.033910 -1.751285 -0.650478 F -3.896930 -1.950632 -1.978099 F -4.057920 -2.961058 -0.056232 F -5.223216 -1.170603 -0.445404 H 1.931780 0.845162 2.358791 H 1.254785 2.436552 2.706598 H 1.262810 1.186527 3.978913 H 1.937601 1.812645 0.201901 H 2.428389 3.891340 -1.005087 H -1.742703 4.886541 -1.023472 H -2.241474 2.808550 0.206842 H -1.565066 0.857301 0.987355 H 1.551253 5.722292 -2.478512 H -0.157826 6.186544 -2.394834 H 0.947330 6.629916 -1.093577 34 ./Min_1/4_Cl/ , CPCM DCM, Etot = -2080.78774385 Hartree, Zero point correction = 0.203113 Hartree C -3.788083 -1.327686 -1.690707 C -2.481043 -0.862396 -1.617824 C -2.242302 0.481933 -1.337763 C -3.300773 1.359340 -1.109985 C -4.611070 0.897430 -1.178051 C -4.839845 -0.441978 -1.472148 N -0.893239 1.014338 -1.255664 Pd 0.335004 -0.120423 0.001905 O 1.656231 -1.818449 0.725169 C 1.438671 -2.330030 -0.390166 C 2.008079 -3.720129 -0.743102 F 2.934880 -4.106195 0.138635 Cl -6.490258 -1.033273 -1.559355 C -0.145370 1.278581 -2.509191 O 0.544015 2.261764 -2.529788 C -0.302118 0.294425 -3.621133 O 0.271046 1.203627 1.546719 C -0.226773 2.377139 1.554891 C 0.021509 3.082731 2.922580 F 1.343188 3.258300 3.130660 O 0.724086 -1.751449 -1.267772 O -0.828573 2.982664 0.676746 F 1.015674 -4.631885 -0.739654 F 2.559864 -3.713042 -1.966979 F -0.563428 4.286233 2.972335 F -0.459698 2.347678 3.944366 H 0.022030 -0.694330 -3.290598 H -1.348432 0.220428 -3.922838 H 0.304726 0.621689 -4.461710 H -1.659951 -1.550489 -1.762780 H -3.985135 -2.369250 -1.905055 H -5.438577 1.571582 -1.003522 H -3.106372 2.398530 -0.876335 H -0.910672 1.910981 -0.731983 38 ./Min_1/4_OMe/ , CPCM DCM, Etot = -1735.72845361 Hartree, Zero point correction = 0.244896 Hartree C -2.032637 -1.451728 0.162666 C -0.753133 -1.825292 0.562142 C -0.303376 -3.131258 0.343293 C -1.139517 -4.060118 -0.250771 C -2.436045 -3.694806 -0.638657 C -2.877791 -2.382230 -0.432767 N 0.161962 -0.896147 1.198981 C -0.058908 -0.516400 2.613311 C -1.465469 -0.253936 3.042573 Pd 0.415359 0.871119 0.123826 O 2.339483 0.463646 -0.418752 C 3.044838 -0.558010 -0.133630 O 2.772294 -1.537274 0.550254 O -1.479642 1.781726 0.400521 C -1.145452 2.776878 -0.312011 O -0.011095 2.874400 -0.823229 C -2.212244 3.863232 -0.563155 F -3.131079 3.404788 -1.436832 F -2.847925 4.182494 0.575583 F -1.670189 4.974078 -1.071958 O 0.915151 -0.435711 3.312581 C 4.445332 -0.485151 -0.814748 F 5.260901 -1.453498 -0.376787 F 4.321064 -0.626279 -2.152597 F 5.047765 0.696494 -0.583409 O -3.182680 -4.671721 -1.207852 H -1.903431 0.536551 2.430250 H -2.074497 -1.150850 2.915673 H -1.458835 0.044948 4.087881 H -2.373578 -0.434405 0.292581 H -3.866503 -2.071216 -0.737021 H -0.806160 -5.075602 -0.422469 H 0.698808 -3.415623 0.639808 H 1.123812 -1.284214 1.152337 C -4.513220 -4.357175 -1.630479 H -4.915516 -5.278443 -2.044757 H -5.126061 -4.036191 -0.784126 H -4.505508 -3.580651 -2.399786 34 ./Min_1/H/ , CPCM DCM, Etot = -1621.16265194 Hartree, Zero point correction = 0.212902 Hartree Pd 0.237750 -0.514168 0.133411 O 2.285722 -0.039703 0.275897 C 2.627239 -1.156334 -0.224089 C 4.137936 -1.423513 -0.390977 F 4.739597 -1.446811 0.812742 N -0.605048 1.255237 0.861853 C -0.502061 2.355389 -0.086413 C -1.676021 3.035950 -0.407433 C -1.628073 4.096733 -1.308208 C -0.416036 4.471126 -1.884429 C 0.750497 3.776492 -1.563495 C 0.714053 2.713167 -0.667354 O -0.786029 0.961984 3.125646 C -0.124112 1.449462 2.249283 C 1.144297 2.215529 2.434755 O 1.786054 -2.011595 -0.563908 O -1.552604 -1.424164 -0.203799 C -2.724372 -0.994362 0.054877 C -3.807771 -2.019005 -0.400276 F -3.736637 -2.229422 -1.730958 F 4.364500 -2.592044 -0.997509 F 4.708071 -0.448369 -1.120740 O -3.081001 0.053997 0.577488 F -3.634308 -3.207759 0.211490 F -5.045341 -1.590821 -0.119896 H -0.380178 5.295782 -2.585752 H 1.957011 1.729141 1.891952 H 1.038900 3.227843 2.040184 H 1.375201 2.252711 3.496494 H 1.615504 2.161610 -0.440210 H 1.693032 4.056083 -2.017816 H -2.539163 4.626594 -1.557340 H -2.615293 2.735783 0.040401 H -1.599693 0.968605 0.938034 37 ./Min_2a/3_CH3/ , CPCM DCM, Etot = -1660.50121364 Hartree, Zero point correction = 0.239526 Hartree C -5.191707 -0.091015 -1.207328 C -3.921566 0.190931 -0.713100 C -3.164445 -0.847803 -0.174069 C -3.655881 -2.150926 -0.144267 C -4.938080 -2.434803 -0.621622 C -5.697391 -1.388225 -1.155804 N -1.846058 -0.553614 0.295722 C -1.359077 -0.798715 1.506068 O -0.166195 -0.506972 1.827579 Pd 1.344052 0.085399 0.598472 O 3.191941 0.130950 -0.538165 C 3.339995 -1.090442 -0.274983 C 4.609086 -1.824554 -0.753313 F 5.537127 -1.805812 0.224301 H -5.789915 0.706374 -1.631716 C -2.198993 -1.427258 2.576302 O 2.488947 -1.724000 0.405794 O 0.680067 2.012761 0.575302 C -0.180737 2.378252 -0.294843 O -0.810847 1.705923 -1.098486 F 4.342534 -3.104291 -1.047866 F 5.132443 -1.237835 -1.836128 C -0.414844 3.917198 -0.238286 F -0.906958 4.278668 0.965633 F 0.735081 4.593467 -0.429730 F -1.286597 4.320122 -1.172357 H -2.049208 -2.509422 2.565255 H -1.861809 -1.048812 3.539762 H -3.257622 -1.219622 2.433076 H -3.033572 -2.951345 0.237120 C -5.488553 -3.835887 -0.549908 H -1.280072 0.036969 -0.323299 H -3.515413 1.193927 -0.745445 H -6.689188 -1.593669 -1.542870 H -6.168492 -4.036498 -1.380027 H -4.688716 -4.578440 -0.569870 H -6.050817 -3.981201 0.378305 34 ./Min_2a/3_Cl/ , CPCM DCM, Etot = -2080.79281416 Hartree, Zero point correction = 0.202786 Hartree C -4.801421 -1.170193 -0.871702 C -3.582991 -0.667352 -0.435423 C -2.665801 -1.550096 0.136573 C -2.955254 -2.908099 0.252280 C -4.191994 -3.379815 -0.178733 C -5.126805 -2.517077 -0.745296 N -1.406031 -1.023660 0.544800 C -0.828754 -1.153247 1.736426 O 0.306209 -0.647182 1.984063 Pd 1.612389 0.133956 0.635559 O 3.263358 0.479416 -0.661081 C 3.637537 -0.706717 -0.456948 C 4.950954 -1.203042 -1.093634 F 5.985387 -0.912109 -0.280266 Cl -5.964469 -0.067562 -1.594704 C -1.492955 -1.890521 2.858125 O 2.975875 -1.478845 0.285477 O 0.693137 1.942746 0.706146 C -0.297707 2.169495 -0.063266 O -0.890013 1.407542 -0.818025 F 4.927244 -2.528430 -1.279580 F 5.168833 -0.609064 -2.273503 C -0.826168 3.630963 0.026922 F -2.023916 3.637797 0.653162 F -0.011822 4.457487 0.697786 F -1.008150 4.142992 -1.204263 H -1.151647 -2.928522 2.861016 H -1.183213 -1.431295 3.795339 H -2.577330 -1.878203 2.767826 H -2.220635 -3.590501 0.657542 H -4.424977 -4.433298 -0.087894 H -0.987031 -0.338285 -0.094446 H -3.341136 0.382377 -0.533315 H -6.084322 -2.883335 -1.090037 34 ./Min_2a/3_F/ , CPCM DCM, Etot = -1720.43578306 Hartree, Zero point correction = 0.203942 Hartree C -4.988498 -1.152606 -1.153115 C -3.805522 -0.625271 -0.667070 C -2.920827 -1.492769 -0.023856 C -3.215729 -2.849213 0.105289 C -4.425270 -3.335631 -0.384642 C -5.329194 -2.489605 -1.022988 N -1.685901 -0.955389 0.439153 C -1.154234 -1.080364 1.652314 O -0.025843 -0.578709 1.937292 Pd 1.354035 0.136881 0.627001 O 3.067505 0.397379 -0.607461 C 3.391836 -0.795170 -0.360594 C 4.713807 -1.351755 -0.925840 F 5.715833 -1.101547 -0.059945 F -5.854743 -0.315958 -1.779370 C -1.864328 -1.801772 2.756015 O 2.672554 -1.526846 0.369431 O 0.498875 1.975643 0.608688 C -0.471757 2.220133 -0.183931 O -1.092130 1.461066 -0.915568 F 4.641107 -2.676233 -1.107052 F 5.019626 -0.775896 -2.094792 C -0.878122 3.722540 -0.127612 F -1.403781 4.019921 1.080695 F 0.182683 4.528834 -0.321665 F -1.795932 4.022763 -1.056074 H -1.517190 -2.837109 2.794054 H -1.598629 -1.323500 3.697402 H -2.943596 -1.797736 2.617700 H -2.504053 -3.520908 0.565113 H -4.658752 -4.387849 -0.282963 H -1.241745 -0.271329 -0.184518 H -3.575569 0.425598 -0.783196 H -6.268587 -2.852289 -1.418811 ***** ./Min_2a/3_OMe/ , CPCM DCM, Etot = -1735.73278710 Hartree, Zero point correction = 0.244293 Hartree 34 ./Min_2a/4_Br/ , CPCM DCM, Etot = -4194.71387018 Hartree, Zero point correction = 0.202382 Hartree C -3.092211 0.585599 -0.251167 C -2.393447 -0.447922 0.372995 C -3.016934 -1.667282 0.629739 C -4.356639 -1.845216 0.297134 C -5.047173 -0.803432 -0.313036 C -4.427042 0.409131 -0.600180 N -1.019743 -0.241723 0.693490 C -0.448268 -0.391730 1.884751 C -1.237719 -0.798942 3.091021 O 0.789426 -0.184933 2.062429 Pd 2.223820 0.020111 0.625170 O 3.056045 -1.978455 0.448108 C 3.873383 -1.520988 -0.391799 C 4.940559 -2.447359 -1.009669 F 4.614796 -3.735660 -0.857979 O 1.877620 2.015297 0.439939 C 0.944221 2.424224 -0.330506 C 0.944030 3.978653 -0.432311 F 2.142660 4.443764 -0.834548 O 3.859252 -0.305131 -0.726190 O 0.099320 1.784699 -0.941216 F 0.022382 4.417461 -1.299659 F 0.672589 4.530389 0.769571 F 5.090590 -2.196300 -2.318410 F 6.127101 -2.239258 -0.406280 H -1.196986 -1.885237 3.200764 H -0.770756 -0.353986 3.967911 H -2.279694 -0.493514 3.017596 H -2.462414 -2.482701 1.075075 H -4.845442 -2.788376 0.499581 H -4.973853 1.209044 -1.080706 H -0.460377 0.233610 -0.024395 H -2.591865 1.522824 -0.460134 Br -6.890202 -1.047958 -0.777960 37 ./Min_2a/4_CH3/ , CPCM DCM, Etot = -1660.50111382 Hartree, Zero point correction = 0.239654 Hartree Pd 1.428440 0.085809 0.572874 O -0.016212 -0.573694 1.845012 C -1.202460 -0.931114 1.568844 N -1.749145 -0.721341 0.378151 C -3.070036 -1.092339 -0.026752 C -3.477572 -2.423391 -0.013720 C -4.765058 -2.751776 -0.429774 C -5.653156 -1.771232 -0.882578 C -5.210862 -0.443063 -0.913604 C -3.933109 -0.098584 -0.487230 O 0.668052 1.973644 0.547460 C -0.247404 2.286229 -0.286727 C -0.562273 3.810594 -0.225586 F -1.463584 4.167951 -1.150176 O 3.254751 0.226098 -0.587597 C 3.471768 -0.984946 -0.324813 C 4.765321 -1.658142 -0.826987 F 4.523643 -2.912677 -1.234851 O 2.666309 -1.660721 0.370872 C -7.053677 -2.127944 -1.309072 O -0.876169 1.576247 -1.058316 F -1.063044 4.140493 0.984378 F 0.546373 4.549808 -0.424630 F 5.307967 -0.977363 -1.842208 F 5.666929 -1.711780 0.173313 C -1.966788 -1.601784 2.670038 H -1.779561 -2.677713 2.638029 H -1.599692 -1.221517 3.621615 H -3.037929 -1.432104 2.577440 H -2.792247 -3.198599 0.305178 H -5.076350 -3.790168 -0.414981 H -5.876554 0.334134 -1.272244 H -7.125825 -3.178425 -1.596121 H -7.761030 -1.958858 -0.490535 H -7.379140 -1.515635 -2.152737 H -1.242878 -0.106107 -0.267613 H -3.599590 0.931620 -0.511410 34 ./Min_2a/4_Cl/ , CPCM DCM, Etot = -2080.79322276 Hartree, Zero point correction = 0.202925 Hartree C -3.606202 0.205077 -0.458337 C -2.872079 -0.796279 0.178137 C -3.422655 -2.062447 0.366958 C -4.725562 -2.321174 -0.047149 C -5.451671 -1.312123 -0.669896 C -4.902818 -0.052349 -0.888616 N -1.532711 -0.505609 0.570841 C -0.992019 -0.675733 1.773880 C -1.791290 -1.196271 2.928959 O 0.222052 -0.394289 2.007527 Pd 1.669306 0.031277 0.634970 O 2.762918 -1.844834 0.401821 C 3.542753 -1.236276 -0.374338 C 4.760139 -1.978278 -0.962324 F 4.493353 -3.278995 -1.137645 O 1.104792 1.986341 0.534909 C 0.191872 2.336023 -0.287227 C 0.026100 3.884562 -0.317258 F 1.194016 4.499200 -0.585867 O 3.370793 -0.018651 -0.656042 O -0.531687 1.643699 -0.989199 F -0.861620 4.268610 -1.244022 F -0.408484 4.334783 0.879343 F 5.125535 -1.454902 -2.138898 F 5.804172 -1.875963 -0.115697 H -1.663265 -2.279053 2.999852 H -1.398511 -0.750326 3.841140 H -2.851418 -0.974565 2.822796 H -2.838573 -2.851876 0.820683 H -5.161394 -3.300093 0.099680 H -5.479479 0.718681 -1.381503 H -0.983238 0.032760 -0.108801 H -3.161046 1.179150 -0.616635 Cl -7.095015 -1.638544 -1.202675 38 ./Min_2a/4_OMe/ , CPCM DCM, Etot = -1735.73299990 Hartree, Zero point correction = 0.244813 Hartree C -3.671622 0.076159 -0.293782 C -2.827953 -0.904872 0.215845 C -3.267970 -2.227267 0.304187 C -4.556009 -2.555128 -0.087352 C -5.411938 -1.569142 -0.595685 C -4.962547 -0.249249 -0.704800 N -1.494120 -0.547645 0.588437 C -0.944196 -0.691892 1.786891 C -1.728590 -1.236003 2.941571 O 0.263871 -0.375389 2.020077 Pd 1.683813 0.068783 0.629472 O 2.794421 -1.794202 0.395117 C 3.560491 -1.184588 -0.394413 C 4.776215 -1.923709 -0.989642 F 4.511597 -3.225273 -1.163677 O 1.078144 2.011439 0.530940 C 0.155516 2.337439 -0.291067 C -0.055564 3.880684 -0.312780 F 1.095579 4.532970 -0.565124 O 3.376493 0.028854 -0.683707 O -0.546536 1.628082 -0.996811 F -0.945337 4.245302 -1.245764 F -0.515653 4.309578 0.882524 F 5.134096 -1.399868 -2.168384 F 5.825164 -1.819499 -0.149111 H -1.583389 -2.317454 2.999886 H -1.342762 -0.792326 3.857776 H -2.792647 -1.032514 2.835871 H -2.600864 -2.998750 0.667623 H -4.912021 -3.575559 -0.022436 H -5.600782 0.528222 -1.099062 H -0.962091 -0.013328 -0.106206 H -3.319228 1.097139 -0.373479 O -6.651534 -1.989510 -0.962121 C -7.557582 -1.031347 -1.514070 H -8.468493 -1.581372 -1.738590 H -7.776409 -0.237682 -0.794494 H -7.155272 -0.596494 -2.433208 34 ./Min_2a/H/ , CPCM DCM, Etot = -1621.16748406 Hartree, Zero point correction = 0.212124 Hartree C -3.946831 -0.705619 -0.897226 C -3.054167 -1.566871 -0.258014 C -3.309316 -2.935634 -0.193180 C -4.485980 -3.439257 -0.742556 C -5.388891 -2.585436 -1.373980 C -5.112868 -1.220717 -1.456336 N -1.847252 -1.017618 0.272939 C -1.381435 -1.150160 1.509737 C -2.139301 -1.904693 2.558515 O -0.278737 -0.634998 1.870125 Pd 1.137241 0.153979 0.646992 O 2.524549 -1.459376 0.411254 C 3.251139 -0.687378 -0.268214 C 4.612269 -1.188207 -0.791605 F 4.605047 -2.515099 -0.967735 O 0.193036 1.951407 0.616998 C -0.702635 2.165468 -0.264914 C -1.267473 3.615287 -0.215508 F -0.468472 4.479139 0.427491 O 2.902781 0.501347 -0.498597 O -1.188154 1.397225 -1.085765 F -1.473955 4.091287 -1.455517 F -2.460273 3.607530 0.422893 F 4.926075 -0.604043 -1.954889 F 5.576660 -0.888828 0.101194 H -1.784969 -2.937860 2.588032 H -1.928792 -1.448271 3.524276 H -3.209698 -1.907193 2.362324 H -2.591331 -3.601576 0.267389 H -4.687099 -4.502281 -0.689027 H -5.807559 -0.553400 -1.951833 H -1.372128 -0.334518 -0.327836 H -3.722130 0.352334 -0.952204 H -6.299207 -2.982340 -1.806672 37 ./Min_2b/3_CH3/ , CPCM DCM, Etot = -1660.50212138 Hartree, Zero point correction = 0.239936 Hartree C 2.005462 1.424540 2.354547 C 0.654877 1.349583 2.696906 C -0.318956 1.824655 1.825448 C 0.086391 2.370802 0.607652 C 1.431572 2.466718 0.270991 C 2.413991 1.986785 1.142928 N -0.900606 2.875892 -0.308350 C -1.375236 2.252418 -1.382270 C -2.408622 2.960369 -2.205817 C 3.870250 2.080305 0.768768 O -1.019290 1.108451 -1.776745 Pd -0.088482 -0.388008 -0.734534 O -1.856300 -1.161825 -0.117915 C -2.877546 -0.495089 0.279869 O -3.055164 0.702156 0.385930 O 2.032469 -0.215281 -1.183786 C 2.230182 -1.241937 -0.485553 O 1.277407 -1.862703 0.058738 C 3.669439 -1.741139 -0.248013 F 4.051401 -1.448709 1.011266 F 3.746440 -3.071074 -0.406123 F 4.533334 -1.162209 -1.089947 C -4.031546 -1.476970 0.661326 F -5.092061 -0.824598 1.160243 F -4.452000 -2.168719 -0.420713 F -3.633714 -2.374292 1.587312 H -2.528102 4.003830 -1.917569 H -2.129256 2.898379 -3.257777 H -3.357280 2.435523 -2.073976 H -1.373268 1.749563 2.054035 H -1.318055 3.769677 -0.086871 H 1.710282 2.897633 -0.683484 H 2.752768 1.038368 3.038648 H 0.361103 0.908430 3.641748 H 4.494437 1.519645 1.465672 H 4.038427 1.688925 -0.237349 H 4.208234 3.120930 0.775113 34 ./Min_2b/3_Cl/ , CPCM DCM, Etot = -2080.79378036 Hartree, Zero point correction = 0.202650 Hartree C 2.105143 1.301602 2.227677 C 0.762776 1.305735 2.602251 C -0.211204 1.813109 1.747450 C 0.174399 2.313301 0.505111 C 1.510737 2.335099 0.114713 C 2.460728 1.820320 0.987837 N -0.811838 2.864122 -0.380995 C -1.377398 2.245966 -1.415236 C -2.384686 3.007919 -2.221994 Cl 4.150350 1.825900 0.506509 O -1.125289 1.067611 -1.780760 Pd -0.293505 -0.482517 -0.728725 O -2.123591 -1.104312 -0.118885 C -3.049567 -0.343373 0.339511 O -3.081692 0.860635 0.500935 O 1.823716 -0.458303 -1.180098 C 1.959408 -1.495963 -0.480959 O 0.971581 -2.047058 0.074633 C 3.364893 -2.088142 -0.254708 F 3.800374 -1.765360 0.979386 F 3.339563 -3.426278 -0.347875 F 4.243996 -1.616597 -1.145085 C -4.295564 -1.203096 0.725625 F -5.287228 -0.445294 1.216584 F -4.781816 -1.865349 -0.345927 F -3.982632 -2.122147 1.663893 H -2.420352 4.063521 -1.956808 H -2.144634 2.901645 -3.280167 H -3.363404 2.555400 -2.048459 H -1.259000 1.799783 2.012882 H -1.145609 3.795465 -0.172437 H 1.794181 2.731024 -0.850465 H 2.863273 0.902389 2.888032 H 0.477616 0.903185 3.566027 34 ./Min_2b/3_F/ , CPCM DCM, Etot = -1720.43551669 Hartree, Zero point correction = 0.204142 Hartree C 0.776334 1.388368 2.652499 C -0.219741 1.846343 1.794067 C 0.143704 2.394369 0.565113 C 1.479829 2.514337 0.190916 C 2.438659 2.044865 1.071754 C 2.120687 1.479383 2.294915 N -0.869414 2.881998 -0.326928 C -1.368979 2.238862 -1.379896 O -1.017229 1.091794 -1.762878 Pd -0.093152 -0.416379 -0.724782 O 2.022543 -0.241903 -1.155396 C 2.219091 -1.281210 -0.472883 C 3.661728 -1.768050 -0.231268 F 3.744104 2.141665 0.713772 C -2.423742 2.933182 -2.187020 O 1.263722 -1.908898 0.057102 O -1.875256 -1.174399 -0.128897 C -2.870304 -0.491426 0.306539 C -4.049069 -1.449585 0.671135 O -3.006276 0.706497 0.458933 F -4.482162 -2.120422 -0.418290 H -2.542341 3.978869 -1.906934 H -2.166602 2.861332 -3.244028 H -3.366400 2.404655 -2.029434 H -1.267149 1.755960 2.045776 H -1.282302 3.778317 -0.106748 F -3.673172 -2.364754 1.589211 F -5.095179 -0.777984 1.174413 H 1.762545 2.940276 -0.761890 F 3.716913 -3.105307 -0.169081 F 4.485144 -1.351340 -1.200460 F 4.112150 -1.276482 0.941067 H 2.907607 1.121303 2.945657 H 0.506134 0.949024 3.604257 38 ./Min_2b/3_OMe/ , CPCM DCM, Etot = -1735.73470488 Hartree, Zero point correction = 0.245015 Hartree C 1.660657 1.117379 2.531362 C 0.299844 1.174932 2.796776 C -0.582664 1.752872 1.882899 C -0.063529 2.272515 0.703285 C 1.303565 2.255319 0.426097 C 2.169690 1.657419 1.343764 N -0.949858 2.857717 -0.264529 C -1.368302 2.288081 -1.392109 C -2.318008 3.060022 -2.257088 O 3.510708 1.541551 1.157689 C 4.081504 2.099055 -0.030504 O -1.023758 1.146820 -1.802492 Pd -0.185408 -0.407793 -0.768327 O -1.979332 -1.128063 -0.166233 C -3.016771 -0.443917 0.152153 O -3.211605 0.755110 0.157677 O 1.950203 -0.305063 -1.182416 C 2.100467 -1.345676 -0.491996 O 1.117884 -1.935502 0.032456 C 3.512308 -1.921648 -0.261664 F 3.773725 -2.004844 1.054007 F 3.599231 -3.159834 -0.781262 F 4.452592 -1.160281 -0.831782 C -4.158900 -1.407043 0.610910 F -5.291424 -0.739957 0.878237 F -4.442398 -2.327807 -0.333837 F -3.804324 -2.071870 1.732741 H -2.408984 4.101114 -1.950657 H -1.980177 3.008370 -3.292144 H -3.294464 2.574985 -2.191995 H -1.649282 1.770480 2.057095 H -1.361561 3.751175 -0.031408 H 1.657954 2.674135 -0.503682 H 2.347882 0.654249 3.228408 H -0.082595 0.752365 3.717806 H 5.147077 1.890896 0.030078 H 3.663017 1.623304 -0.919591 H 3.920346 3.180022 -0.068874 34 ./Min_2b/4_Br/ , CPCM DCM, Etot = -4194.71432037 Hartree, Zero point correction = 0.201554 Hartree C 0.944495 -2.060806 -1.205090 C -0.186838 -2.230322 -0.413625 C -0.076419 -2.149374 0.974142 C 1.158769 -1.942731 1.580566 C 2.295650 -1.775587 0.795702 C 2.169941 -1.823570 -0.588192 N -1.244801 -2.309367 1.793575 C -2.008503 -1.331963 2.278736 O -1.816891 -0.100523 2.097265 Pd -0.693865 0.845798 0.674098 O 1.221179 1.147469 1.572159 C 1.590268 1.735864 0.521467 C 3.026184 2.290283 0.438693 Br 3.723062 -1.543449 -1.674690 C -3.188787 -1.719746 3.117119 O 0.800467 1.897780 -0.445602 O -2.283355 0.993953 -0.566122 C -3.146204 0.071510 -0.787236 C -4.222801 0.585151 -1.795551 O -3.227750 -1.060615 -0.352266 F -4.860504 1.674395 -1.315977 H -3.180346 -2.774820 3.386483 H -3.200572 -1.108273 4.019455 H -4.091730 -1.498098 2.543906 H -1.157080 -2.390406 -0.863645 H 0.867567 -2.100506 -2.283039 H 3.255973 -1.593773 1.257812 H -1.541645 -3.255056 1.993799 F -3.661423 0.929203 -2.974581 F -5.151841 -0.348779 -2.047500 H 1.227835 -1.887951 2.659262 F 3.411968 2.455333 -0.831080 F 3.087073 3.487065 1.056189 F 3.892558 1.466303 1.045476 37 ./Min_2b/4_CH3/ , CPCM DCM, Etot = -1660.50158664 Hartree, Zero point correction = 0.239407 Hartree C 2.129888 1.350059 2.197560 C 0.781528 1.160938 2.530464 C -0.234392 1.662016 1.726387 C 0.095081 2.359858 0.563016 C 1.425338 2.584855 0.227970 C 2.433078 2.077101 1.043989 N -0.945105 2.881139 -0.283004 C -1.466749 2.291089 -1.355030 C -2.544385 3.018741 -2.100832 C 3.219194 0.775570 3.065577 O -1.122907 1.165285 -1.807493 Pd -0.106687 -0.321219 -0.849984 O -1.810295 -1.171966 -0.172384 C -2.840327 -0.554428 0.276324 O -3.072812 0.633988 0.382748 O 1.942560 -0.027796 -1.381364 C 2.234627 -1.033474 -0.684217 O 1.341494 -1.706777 -0.104663 C 3.708797 -1.463156 -0.549573 F 3.998384 -2.404549 -1.469673 F 4.534019 -0.426241 -0.741242 F 3.949096 -1.979581 0.663568 C -3.905626 -1.587407 0.765194 F -3.444260 -2.278973 1.831478 F -5.045378 -0.985931 1.137716 F -4.213497 -2.482607 -0.195823 H -2.656291 4.050626 -1.770969 H -2.318170 2.994944 -3.166966 H -3.481647 2.481852 -1.939276 H -1.275482 1.496989 1.969444 H 0.524569 0.602905 3.423952 H 3.469051 2.237344 0.768922 H 3.181053 1.198834 4.073408 H 3.106669 -0.307516 3.163908 H 4.206462 0.978106 2.648322 H -1.345746 3.772658 -0.024459 H 1.666935 3.129856 -0.675916 34 ./Min_2b/4_Cl/ , CPCM DCM, Etot = -2080.79353739 Hartree, Zero point correction = 0.202437 Hartree C 0.831948 1.579179 2.199461 C -0.218002 1.977432 1.379661 C 0.047969 2.405374 0.078633 C 1.354239 2.480353 -0.394899 C 2.409706 2.089018 0.422457 C 2.131989 1.627359 1.703618 N -1.035482 2.799555 -0.777982 C -1.645759 2.039507 -1.686108 O -1.354298 0.842744 -1.951604 Pd -0.276645 -0.492747 -0.847869 O 1.738007 -0.340721 -1.563700 C 2.060726 -1.235106 -0.738564 C 3.533639 -1.682045 -0.655125 Cl 3.457962 1.086204 2.722355 C -2.768622 2.652977 -2.466878 O 1.201134 -1.775501 0.006605 O -1.949698 -1.185677 0.050682 C -2.914683 -0.465006 0.490777 C -4.012337 -1.379984 1.121786 O -3.075041 0.739893 0.484172 F -4.515722 -2.237726 0.208200 H -2.835464 3.730714 -2.325268 H -2.632166 2.427168 -3.524453 H -3.698453 2.185077 -2.135864 H -1.240691 1.925492 1.726477 H 0.641459 1.223752 3.203030 H 3.427883 2.124369 0.060386 H -1.408289 3.730470 -0.647987 F -3.511114 -2.115720 2.136932 F -5.035288 -0.662507 1.609415 H 1.543275 2.821390 -1.404368 F 3.796963 -2.270984 0.516276 F 3.801923 -2.562411 -1.639584 F 4.357173 -0.633394 -0.800383 38 ./Min_2b/4_OMe/ , CPCM DCM, Etot = -1735.73408713 Hartree, Zero point correction = 0.244939 Hartree C 2.036187 1.686383 1.789784 C 0.697335 1.666335 2.207707 C -0.312100 2.021299 1.329815 C 0.007544 2.395192 0.020110 C 1.333400 2.438420 -0.391099 C 2.354599 2.083621 0.488322 N -1.037683 2.770082 -0.892755 C -1.638848 1.984255 -1.782260 C -2.728237 2.582225 -2.620956 O 2.950635 1.306089 2.719114 C 4.334311 1.315693 2.358123 O -1.366244 0.770215 -1.988559 Pd -0.289468 -0.505823 -0.808027 O -1.959538 -1.165800 0.133772 C -2.960392 -0.444941 0.486734 O -3.165487 0.746793 0.367141 O 1.754875 -0.404873 -1.547786 C 2.071990 -1.271692 -0.693992 O 1.220806 -1.768977 0.091161 C 3.530191 -1.766270 -0.615412 F 3.920266 -1.903145 0.662007 F 3.640461 -2.967099 -1.215566 F 4.367723 -0.917224 -1.223246 C -4.038367 -1.341580 1.176144 F -5.092223 -0.621236 1.587975 F -4.498099 -2.287204 0.328328 F -3.532453 -1.975301 2.255589 H -2.782287 3.665498 -2.521630 H -2.563517 2.315022 -3.664799 H -3.674819 2.140883 -2.301358 H -1.348883 1.988627 1.635732 H 0.470237 1.359608 3.220888 H 3.378272 2.107598 0.144234 H -1.391365 3.714911 -0.824389 H 1.571525 2.731256 -1.405752 H 4.872332 0.990153 3.245410 H 4.531184 0.621638 1.537618 H 4.659481 2.321759 2.079925 34 ./Min_2b/H/ , CPCM DCM, Etot = -1621.16711590 Hartree, Zero point correction = 0.211929 Hartree C 1.480288 2.637805 0.435249 C 0.137998 2.405534 0.722955 C -0.245242 1.741989 1.888756 C 0.737554 1.283053 2.761524 C 2.085875 1.493671 2.472277 C 2.455749 2.173821 1.313815 N -0.868837 2.900133 -0.177656 C -1.328484 2.294112 -1.268731 C -2.390262 2.994126 -2.062612 O -0.939496 1.175268 -1.699900 Pd 0.070612 -0.296185 -0.711551 O 2.144994 0.027081 -1.137876 C 2.407162 -1.001263 -0.462562 C 3.877115 -1.400866 -0.227120 F 4.316422 -0.858690 0.926416 O 1.489990 -1.691839 0.057129 O -1.660325 -1.193703 -0.182408 C -2.709511 -0.596753 0.250330 O -2.930780 0.582245 0.446520 F 4.662845 -0.960656 -1.218006 F 4.008072 -2.730962 -0.136795 C -3.831791 -1.643642 0.542199 F -4.198384 -2.287617 -0.587620 F -3.418442 -2.576984 1.425420 F -4.929658 -1.064687 1.051055 H -2.536160 4.025638 -1.745007 H -2.121392 2.967878 -3.118675 H -3.322465 2.439522 -1.934591 H -1.295732 1.569697 2.078846 H 0.450185 0.754559 3.662280 H 3.502273 2.335968 1.087407 H -1.303461 3.781003 0.061956 H 1.751358 3.156915 -0.475285 H 2.847644 1.126836 3.149572 37 ./Min_3/3_CH3/ , CPCM DCM, Etot = -1660.50622352 Hartree, Zero point correction = 0.238919 Hartree Pd 0.495751 -0.421983 0.034298 O 2.454385 0.286634 0.521420 C 2.986038 -0.596643 -0.211277 O 2.310712 -1.440338 -0.841204 O -1.181740 -1.360284 -0.688576 C -1.821787 -2.141540 0.081676 C -2.973173 -2.875438 -0.664339 F -3.917759 -1.988179 -1.045769 N -0.609270 0.931664 1.030149 C -1.068413 0.797735 2.236497 O -1.064490 -0.355177 2.864688 C -0.739594 2.155301 0.300480 C 0.331290 3.046656 0.246733 C 0.192954 4.211250 -0.502892 C -0.990695 4.471047 -1.190577 C -2.065663 3.573792 -1.145709 C -1.922667 2.405749 -0.395319 C -1.643346 1.925616 3.029886 C 4.523806 -0.586704 -0.347260 F 4.987332 -1.767791 -0.773188 F 4.894237 0.354382 -1.240722 F 5.113183 -0.297665 0.823349 O -1.663214 -2.358855 1.280964 F -2.524033 -3.495301 -1.772064 F -3.565027 -3.794290 0.108912 H -2.734128 1.861689 2.987544 H -1.341163 1.807355 4.070718 H -1.328763 2.893448 2.649960 H -2.725547 1.679261 -0.349423 C -3.349095 3.868670 -1.878384 H 1.247361 2.820803 0.776945 H -1.034200 -1.135105 2.241826 H -1.080776 5.379304 -1.776249 H 1.013774 4.916479 -0.554412 H -3.149918 4.275990 -2.872124 H -3.958643 2.970536 -1.989176 H -3.942173 4.610604 -1.334465 34 ./Min_3/3_Cl/ , CPCM DCM, Etot = -2080.79777387 Hartree, Zero point correction = 0.202151 Hartree Pd 0.242309 0.647823 0.087954 O -1.675045 1.368547 0.665292 C -1.464082 2.436445 0.023434 O -0.382598 2.644198 -0.575375 O 2.070663 0.335668 -0.764038 C 3.112847 0.379938 -0.041775 C 4.419391 0.230145 -0.872585 F 4.639413 -1.080441 -1.125974 N 0.190994 -1.195089 0.906755 C 0.676867 -1.529493 2.064871 O 1.514772 -0.762770 2.719033 C -0.607613 -2.102098 0.144366 C -1.993413 -1.933970 0.122583 C -2.750060 -2.805159 -0.648778 C -2.162636 -3.825522 -1.391754 C -0.777135 -3.969145 -1.359342 C 0.008521 -3.107430 -0.599504 C 0.333755 -2.801755 2.769624 C -2.597872 3.480031 -0.050964 F -2.126171 4.693745 -0.358141 F -3.482462 3.120032 -1.003238 F -3.255775 3.561324 1.114862 O 3.213113 0.479727 1.179765 F 4.350598 0.867291 -2.052748 F 5.484460 0.701857 -0.210662 H 1.131665 -3.528419 2.594051 H 0.291970 -2.602227 3.840409 H -0.607899 -3.220083 2.424538 H 1.086278 -3.205255 -0.578871 H -0.309496 -4.757336 -1.935976 Cl -4.497177 -2.610832 -0.682846 H -2.455619 -1.139831 0.692104 H 1.998407 -0.115161 2.128147 H -2.775710 -4.490923 -1.984570 34 ./Min_3/3_F/ , CPCM DCM, Etot = -1720.44017411 Hartree, Zero point correction = 0.203011 Hartree Pd 0.492046 -0.392388 0.056594 O 2.432510 0.326379 0.551049 C 2.947830 -0.577388 -0.165846 C 4.483820 -0.605713 -0.308982 F 5.081663 -0.338196 0.861889 O 2.246358 -1.417554 -0.777173 O -1.141604 -1.368744 -0.688598 C -1.780971 -2.153746 0.078605 O -1.649008 -2.345045 1.285417 N -0.662996 0.956100 1.005405 C -0.785210 2.169017 0.259880 C 0.289463 3.057673 0.198973 C 0.171491 4.217035 -0.561803 C -1.001335 4.491454 -1.264458 C -2.041895 3.579582 -1.185013 C -1.965663 2.414253 -0.441981 H 0.998136 4.914420 -0.610694 C -2.892947 -2.930626 -0.683256 F -3.457291 -3.873408 0.081530 F -3.866292 -2.078758 -1.073071 F -2.407679 -3.529317 -1.786639 C -1.151059 0.838018 2.203022 C -1.758234 1.971376 2.963417 O -1.148359 -0.304054 2.847852 F 4.913889 -1.795791 -0.742715 F 4.873569 0.330855 -1.197675 H -2.846583 1.906428 2.879262 H -1.496726 1.862550 4.015988 H -1.430859 2.937219 2.588521 H -2.792684 1.717697 -0.411779 F -3.186890 3.833466 -1.867900 H 1.199224 2.833215 0.739685 H -1.083229 -1.093688 2.238604 H -1.110042 5.386189 -1.863257 38 ./Min_3/3_OMe/ , CPCM DCM, Etot = -1735.73865639 Hartree, Zero point correction = 0.244403 Hartree Pd -0.177550 -0.647995 0.020470 O 1.803253 -1.124785 0.611681 C 1.791819 -2.205389 -0.049629 O 0.795885 -2.582051 -0.700369 O -2.057756 -0.487234 -0.776657 C -3.062783 -0.681017 -0.024785 C -4.394719 -0.685899 -0.828877 F -4.596126 0.514017 -1.413147 N -0.310227 1.145520 0.920942 C -0.762579 1.343264 2.122556 O -1.456257 0.434282 2.767096 C 0.302583 2.191142 0.162871 C 1.689159 2.163556 -0.017432 C 2.287425 3.159378 -0.788689 C 1.500046 4.169387 -1.362118 C 0.126147 4.172425 -1.171224 C -0.492212 3.176277 -0.413127 C -0.530687 2.599984 2.896309 C 3.087775 -3.044367 -0.046479 F 2.911729 -4.229626 -0.639640 F 4.062229 -2.385310 -0.705492 F 3.513767 -3.259446 1.210457 O -3.107552 -0.846944 1.192235 F -4.367834 -1.615696 -1.803515 F -5.450558 -0.941996 -0.046675 H -1.437445 3.209563 2.863696 H -0.345757 2.331887 3.937126 H 0.300494 3.175432 2.498462 H -1.565005 3.159122 -0.272894 H -0.474252 4.952842 -1.622519 O 3.621482 3.228755 -1.033750 H 2.260880 1.368990 0.438178 H -1.904373 -0.216376 2.153974 H 1.984955 4.934118 -1.955899 C 4.459485 2.195519 -0.508316 H 5.467028 2.435498 -0.839497 H 4.425905 2.181377 0.584546 H 4.166419 1.217433 -0.899513 34 ./Min_3/4_Br/ , CPCM DCM, Etot = -4194.71872982 Hartree, Zero point correction = 0.201705 Hartree C -1.941069 -1.781673 0.117422 C -1.424359 -0.656891 0.759883 C -2.192227 0.501325 0.894350 C -3.492616 0.528760 0.403556 C -4.003378 -0.605212 -0.223407 C -3.242530 -1.761203 -0.373826 N -0.079612 -0.675764 1.242863 C 0.222213 -1.212556 2.387893 C -0.798783 -1.734240 3.347152 Br -5.795246 -0.571734 -0.897821 Pd 1.157842 0.410077 0.075774 O 1.955753 -1.243791 -0.834205 C 2.816829 -1.953265 -0.229514 O 3.187113 -1.903730 0.941773 O 0.572785 2.386023 0.672344 C 1.371818 2.894895 -0.164951 C 1.396786 4.431697 -0.306132 F 1.157368 5.034300 0.867394 O 2.106371 2.194943 -0.898568 C 3.426942 -3.043373 -1.157292 F 4.483307 -3.643934 -0.595111 F 2.502183 -3.993746 -1.417230 F 3.823341 -2.526332 -2.334062 O 1.458425 -1.341011 2.801712 F 2.577804 4.860202 -0.769088 F 0.441173 4.821223 -1.175630 H -0.880097 -2.817108 3.217985 H -0.449272 -1.543080 4.361616 H -1.776151 -1.286093 3.190983 H -1.327214 -2.666277 0.003981 H -3.652872 -2.631428 -0.867709 H -4.096607 1.419683 0.509596 H -1.769653 1.372155 1.378072 H 2.134127 -1.324815 2.061834 37 ./Min_3/4_CH3/ , CPCM DCM, Etot = -1660.50610276 Hartree, Zero point correction = 0.238379 Hartree Pd 0.000893 -0.520931 0.040393 O 2.028922 -0.916853 0.569948 C 1.970576 -2.024725 -0.034697 O 0.928658 -2.411190 -0.613081 O -1.892988 -0.538402 -0.732384 C -2.870371 -0.795720 0.035906 C -4.202884 -0.947389 -0.752672 F -4.538669 0.225872 -1.330827 N -0.228379 1.309419 0.836763 C -0.745174 1.581670 1.995575 O -1.415359 0.696012 2.695343 C 0.409454 2.311523 0.039412 C 1.801469 2.418309 0.061077 C 2.447766 3.365022 -0.733930 C 1.666754 4.196752 -1.547445 C 0.278892 4.081383 -1.571521 C -0.362713 3.131020 -0.781356 C -0.634314 2.918708 2.654408 C 3.240055 -2.901806 -0.050231 F 3.023933 -4.073880 -0.655753 F 4.233254 -2.267091 -0.701681 F 3.658814 -3.144724 1.204733 O -2.891215 -0.915877 1.259070 F -4.089620 -1.866943 -1.730005 F -5.215422 -1.315991 0.041935 H -1.566702 3.466823 2.492743 H -0.515794 2.768114 3.727532 H 0.192219 3.502114 2.258534 H -1.439814 3.021783 -0.793008 H -0.306859 4.733140 -2.208626 C 3.950920 3.472985 -0.735319 H 2.371467 1.755278 0.700380 H -1.773730 -0.057461 2.144968 H 2.152994 4.940933 -2.168531 H 4.271762 4.515881 -0.782167 H 4.382353 3.017636 0.157412 H 4.372355 2.961556 -1.606654 34 ./Min_3/4_Cl/ , CPCM DCM, Etot = -2080.79830229 Hartree, Zero point correction = 0.202479 Hartree Pd 0.686270 0.457264 0.063596 O -0.020295 2.403305 0.640296 C 0.795999 2.951909 -0.153730 O 1.598015 2.290221 -0.851631 O 1.598362 -1.162466 -0.802438 C 2.456096 -1.820820 -0.137013 C 3.155387 -2.906934 -1.004217 F 2.279775 -3.893041 -1.298743 N -0.550978 -0.707935 1.149223 C -0.292729 -1.201803 2.323427 O 0.918083 -1.218500 2.825955 C -1.842519 -0.832567 0.551868 C -2.722597 0.251013 0.568853 C -3.968471 0.137433 -0.036168 C -4.312640 -1.060064 -0.657779 C -3.438967 -2.142721 -0.690602 C -2.192573 -2.022726 -0.085760 C -1.334035 -1.790656 3.218768 C 0.758289 4.489389 -0.286051 F 1.928004 4.971778 -0.723291 F -0.196724 4.843861 -1.171085 F 0.470785 5.072857 0.886754 O 2.764995 -1.726037 1.049096 F 3.603948 -2.398364 -2.166065 F 4.195638 -3.460519 -0.368579 H -1.297890 -2.879982 3.130691 H -1.089873 -1.530265 4.248802 H -2.333683 -1.447554 2.966922 H -1.491996 -2.847792 -0.107263 H -3.724542 -3.062448 -1.182927 H -4.662323 0.967094 -0.024130 H -2.429007 1.173621 1.052382 H 1.633665 -1.172860 2.127994 Cl -5.887615 -1.206382 -1.421952 38 ./Min_3/4_OMe/ , CPCM DCM, Etot = -1735.73871932 Hartree, Zero point correction = 0.244326 Hartree Pd 0.505238 0.626182 0.065029 O -0.914658 2.123224 0.670780 C -0.377309 2.968251 -0.099529 O 0.624499 2.697893 -0.799447 O 1.993309 -0.487787 -0.817931 C 3.035406 -0.773742 -0.154291 C 4.110414 -1.485128 -1.025388 F 3.724386 -2.756309 -1.277024 N -0.203843 -0.937132 1.107543 C 0.226360 -1.333837 2.267150 O 1.358738 -0.914870 2.780146 C -1.369628 -1.494922 0.503529 C -2.590608 -0.828666 0.592294 C -3.723185 -1.354977 -0.020923 C -3.629341 -2.555044 -0.735957 C -2.396101 -3.217260 -0.831340 C -1.272398 -2.687317 -0.221807 O -4.670804 -3.150060 -1.368993 C -0.515179 -2.299246 3.134043 C -1.020928 4.367352 -0.205051 F -0.119089 5.296926 -0.546814 F -1.982815 4.352509 -1.152125 F -1.589081 4.734899 0.952797 O 3.275596 -0.594794 1.038773 F 4.283213 -0.869810 -2.208740 F 5.299433 -1.534269 -0.410627 H -0.077047 -3.293022 3.006146 H -0.379599 -2.005062 4.174922 H -1.571539 -2.343657 2.884490 H -0.316119 -3.189557 -0.300891 H -2.341162 -4.142174 -1.391471 H -4.661841 -0.826989 0.064173 H -2.651858 0.103029 1.139867 H 2.001804 -0.570973 2.094630 C -5.952275 -2.515958 -1.319773 H -6.620057 -3.157041 -1.890257 H -6.310413 -2.436571 -0.289885 H -5.915433 -1.523831 -1.777437 34 ./Min_3/H/ , CPCM DCM, Etot = -1621.17240455 Hartree, Zero point correction = 0.211478 Hartree Pd 0.263483 -0.347007 0.053102 O 2.324935 -0.118919 0.555609 C 2.580944 -1.217181 -0.012863 O 1.684218 -1.913705 -0.544379 O -1.543490 -0.954547 -0.687359 C -2.416576 -1.429913 0.101404 C -3.644507 -2.000291 -0.664853 F -4.354187 -0.989554 -1.213250 N -0.479421 1.379601 0.767996 C -1.039681 1.545326 1.927482 O -1.427070 0.536141 2.671153 C -0.174464 2.487379 -0.084474 C 1.129036 2.985921 -0.129829 C 1.421882 4.048471 -0.979245 C 0.423440 4.602482 -1.781456 C -0.873234 4.090288 -1.737033 C -1.176324 3.025983 -0.892294 C -1.297473 2.884881 2.537744 C 4.052027 -1.676993 -0.083768 F 4.143464 -2.997302 -0.280838 F 4.671076 -1.056580 -1.109324 F 4.710569 -1.369000 1.043371 O -2.419630 -1.469937 1.330049 F -3.267838 -2.822269 -1.661239 F -4.464676 -2.683525 0.143560 H -2.348577 3.144223 2.384390 H -1.123766 2.814261 3.611678 H -0.673660 3.660216 2.101986 H -2.176049 2.611558 -0.851563 H -1.649000 4.516890 -2.361206 H 2.429544 4.444500 -1.013656 H 1.892974 2.541515 0.494986 H -1.579634 -0.304110 2.149750 H 0.656088 5.429780 -2.441011 37 ./Min_4a/3_CH3/ , CPCM DCM, Etot = -1660.51263844 Hartree, Zero point correction = 0.238874 Hartree C 3.481774 0.644167 -0.164544 C 2.754418 1.017838 -1.269907 C 1.640782 1.877756 -1.132348 C 1.320727 2.363149 0.161653 C 2.077465 1.976046 1.280977 C 3.144959 1.105027 1.130727 Pd -0.190040 0.650740 -0.453483 O -1.317965 2.350154 -0.721492 C -0.853503 3.408020 -0.218798 C -1.690630 4.643945 -0.204719 N 0.377704 3.438822 0.299228 O -1.897431 -0.509995 -0.461128 C -2.628857 -0.501921 0.588625 C -3.883028 -1.408609 0.381210 F -4.628455 -0.978460 -0.661065 O 0.854554 -0.985930 0.085995 C 1.220672 -1.855336 -0.782752 C 1.955961 -3.035023 -0.073869 F 2.395057 -3.948467 -0.951620 O -2.482675 0.080176 1.648472 O 1.086057 -1.866847 -1.990263 F 3.027827 -2.594720 0.623084 F 1.139598 -3.665167 0.797412 F -3.525550 -2.685457 0.122286 F -4.677456 -1.424946 1.462892 H -1.769663 5.018782 -1.228294 H -2.692399 4.388884 0.140604 H -1.264621 5.421836 0.426825 H 0.701204 4.284961 0.748735 H 1.808171 2.360916 2.256582 C 3.931437 0.629844 2.317718 H 3.026683 0.667960 -2.256722 H 1.196999 2.331934 -2.009085 H 4.330768 -0.018878 -0.279355 H 3.745033 -0.435540 2.483918 H 5.004083 0.747491 2.145044 H 3.659068 1.170907 3.223953 34 ./Min_4a/3_Cl/ , CPCM DCM, Etot = -2080.80059096 Hartree, Zero point correction = 0.202035 Hartree C -3.358957 -0.267261 -0.404386 C -2.642312 -0.742476 -1.479383 C -1.647551 -1.729201 -1.301025 C -1.419763 -2.241544 0.002120 C -2.154866 -1.763226 1.100924 C -3.096189 -0.777885 0.878904 Pd 0.286360 -0.699563 -0.548484 O 1.233698 -2.510546 -0.773267 C 0.638722 -3.514206 -0.300646 C 1.333442 -4.834423 -0.268045 N -0.609192 -3.413760 0.170315 O 2.106122 0.257039 -0.437306 C 2.653127 0.321500 0.719127 C 4.013471 1.081890 0.634710 F 4.890939 0.414136 -0.147940 O -0.595827 1.046742 -0.073282 C -0.762744 1.951025 -0.969527 C -1.402261 3.221836 -0.329393 F -1.588310 4.193456 -1.233824 O 2.276210 -0.112119 1.792138 O -0.517357 1.929439 -2.158767 F -2.606955 2.936139 0.214072 F -0.623287 3.720488 0.652785 F 3.858113 2.314534 0.107248 F 4.581667 1.228385 1.841275 H 1.453756 -5.184808 -1.296081 H 2.326568 -4.700939 0.161147 H 0.777892 -5.578506 0.299818 H -1.041204 -4.223090 0.596336 H -1.972550 -2.158177 2.090325 Cl -3.989778 -0.138523 2.232899 H -2.840255 -0.369301 -2.475077 H -1.227414 -2.232388 -2.162161 H -4.115799 0.493447 -0.534516 34 ./Min_4a/3_F/ , CPCM DCM, Etot = -1720.44146922 Hartree, Zero point correction = 0.203298 Hartree C -2.935722 -0.120964 0.784299 C -2.126379 -1.273990 0.815712 C -2.206539 -2.147901 -0.303167 C -3.023438 -1.845359 -1.389560 C -3.783562 -0.680216 -1.365641 C -3.744777 0.199869 -0.280732 Pd -0.099029 -0.625042 0.007103 O 1.808172 -0.085823 -0.531953 C 2.731729 -0.139564 0.355096 O 2.683644 -0.444538 1.530814 N -1.521513 -3.394070 -0.262859 C -0.232318 -3.546354 0.080577 C 0.313774 -4.929854 0.221785 O 0.522452 -2.566574 0.287853 O -0.684849 1.256709 -0.426504 C -0.399960 2.218295 0.377034 O 0.170742 2.204829 1.448059 C -0.925644 3.565829 -0.207572 F -0.672265 4.597149 0.610170 F -0.352419 3.839044 -1.399238 F -2.263057 3.521643 -0.403259 C 4.104930 0.251916 -0.278051 F 4.049226 1.454747 -0.887737 F 5.081847 0.310476 0.639670 F 4.478953 -0.655996 -1.209432 H 1.279906 -4.982976 -0.279323 H 0.472454 -5.126775 1.285192 H -0.360021 -5.684281 -0.181016 H -2.043781 -4.216164 -0.535864 H -1.738816 -1.615510 1.768692 H -4.412648 -0.442201 -2.213865 H -3.056472 -2.511814 -2.240951 H -4.330213 1.108597 -0.263693 F -2.904326 0.683434 1.855298 38 ./Min_4a/3_OMe/ , CPCM DCM, Etot = -1735.74791077 Hartree, Zero point correction = 0.243953 Hartree C -3.328855 -0.640285 -0.144433 C -2.498217 -0.807754 -1.227018 C -1.398297 -1.703566 -1.193502 C -1.234107 -2.504505 -0.020427 C -2.069866 -2.361954 1.064621 C -3.115457 -1.420281 1.011728 Pd 0.372356 -0.482902 -0.678874 O 1.419766 -2.242157 -0.972933 C 1.010612 -3.340176 -0.528176 C 1.910716 -4.532556 -0.584510 N -0.216330 -3.492057 0.003113 O 2.166717 0.520897 -0.362773 C 2.724502 0.377145 0.776472 C 4.063656 1.178336 0.836151 F 4.937743 0.737348 -0.097527 O -0.589118 1.213112 -0.123114 C -1.024146 2.044786 -0.992943 C -1.710005 3.253800 -0.284923 F -2.068418 4.207884 -1.157070 O 2.374599 -0.262889 1.754255 O -1.001511 1.997609 -2.209192 F -2.833088 2.851521 0.357435 F -0.903779 3.823472 0.633473 F 3.860619 2.494535 0.606408 F 4.667178 1.069145 2.030829 H 1.957093 -4.880949 -1.619639 H 2.913759 -4.234461 -0.281261 H 1.555578 -5.347170 0.045239 H -0.427763 -4.366905 0.463407 H -1.922949 -2.934608 1.970889 O -3.850628 -1.325594 2.119581 H -2.665275 -0.234127 -2.128966 H -0.990626 -2.053824 -2.135593 H -4.134311 0.076874 -0.188405 C -4.911103 -0.352962 2.186986 H -5.326349 -0.452113 3.185786 H -4.513543 0.653183 2.045052 H -5.677188 -0.571127 1.441208 34 ./Min_4a/4_Br/ , CPCM DCM, Etot = -4194.72090632 Hartree, Zero point correction = 0.201349 Hartree C -2.077230 1.164837 -1.198255 C -0.944090 1.977205 -1.017019 C -0.690601 2.555739 0.253539 C -1.579364 2.319468 1.326736 C -2.675906 1.507223 1.137900 C -2.917944 0.941322 -0.127362 Pd 0.748852 0.750092 0.109447 O 2.332073 -0.507891 0.488242 C 3.103643 -0.804369 -0.492264 O 3.036905 -0.499390 -1.667330 N 0.267966 3.623680 0.362526 C 1.564368 3.468203 0.086601 C 2.458911 4.661087 0.029886 O 2.039637 2.322083 -0.134356 O -0.461098 -0.788658 0.588541 C -0.790125 -1.674683 -0.280088 O -0.586790 -1.713372 -1.477080 C -1.534461 -2.865659 0.399516 F -2.325238 -3.512197 -0.471636 F -0.628960 -3.756899 0.866821 F -2.298956 -2.485791 1.439557 C 4.292834 -1.684739 0.006008 F 3.859664 -2.782572 0.660396 F 5.068845 -2.098566 -1.006832 F 5.077987 -0.988168 0.859531 H 3.369420 4.450079 0.590430 H 2.735387 4.832188 -1.013579 H 1.976616 5.555141 0.421642 H -0.086668 4.549140 0.564866 H -0.365917 2.285601 -1.878630 H -3.351441 1.307733 1.958126 H -1.390402 2.783240 2.285932 H -2.277224 0.736681 -2.169601 Br -4.453109 -0.161372 -0.359923 37 ./Min_4a/4_CH3/ , CPCM DCM, Etot = -1660.51215517 Hartree, Zero point correction = 0.238719 Hartree C 2.771456 0.768821 1.245012 C 1.745083 1.716504 1.110270 C 1.526382 2.332743 -0.148885 C 2.355988 1.995938 -1.246075 C 3.346383 1.056169 -1.080648 C 3.579646 0.433865 0.168996 Pd -0.143771 0.764562 -0.080833 O -1.862388 -0.286121 -0.511018 C -2.748600 -0.436368 0.402101 O -2.757227 -0.078492 1.564365 N 0.738628 3.541031 -0.221364 C -0.577691 3.564346 -0.021251 C -1.301271 4.868406 0.042000 O -1.222398 2.490046 0.120361 O 0.869630 -0.932595 -0.481608 C 0.952664 -1.846613 0.413805 O 0.584942 -1.845959 1.572314 C 1.609476 -3.138555 -0.162733 F 2.202520 -3.859722 0.802666 F 0.661237 -3.918750 -0.730760 F 2.538467 -2.884767 -1.105364 C -3.979803 -1.209351 -0.168847 F -3.617692 -2.401744 -0.689152 F -4.905956 -1.446157 0.772896 F -4.578078 -0.503415 -1.155553 H -2.178465 4.817564 -0.603309 H -1.645175 5.022566 1.067538 H -0.669986 5.704536 -0.253384 H 1.235288 4.413748 -0.344359 H 1.216600 2.076356 1.983997 H 3.972054 0.791630 -1.924895 H 2.201635 2.493062 -2.194997 H 2.935132 0.312164 2.212602 C 4.692011 -0.565716 0.306771 H 4.788555 -0.916278 1.334320 H 4.507714 -1.429850 -0.336696 H 5.644393 -0.127701 -0.003985 34 ./Min_4a/4_Cl/ , CPCM DCM, Etot = -2080.80101709 Hartree, Zero point correction = 0.201873 Hartree C -3.308178 -0.466547 0.229702 C -2.771680 -0.907577 -0.963518 C -1.761080 -1.881010 -0.936024 C -1.311751 -2.392430 0.308821 C -1.896083 -1.933921 1.512765 C -2.876966 -0.968670 1.470247 Pd 0.315062 -0.858401 -0.257264 O 1.301877 -2.626570 -0.568048 C 0.714605 -3.666050 -0.164159 C 1.404476 -4.985982 -0.256721 N -0.520182 -3.596114 0.335449 O 2.073796 0.177855 -0.504667 C 2.731469 0.491730 0.549414 C 3.983022 1.343893 0.169541 F 4.794003 0.673336 -0.677816 O -0.561558 0.883388 0.246342 C -0.847065 1.744350 -0.662657 C -1.305851 3.093510 -0.028722 F -2.114415 3.773857 -0.857532 O 2.517750 0.229724 1.717851 O -0.784332 1.655148 -1.872825 F -1.957971 2.935746 1.136940 F -0.223577 3.869518 0.213307 F 3.619586 2.492612 -0.441171 F 4.711013 1.673223 1.247139 H 1.435605 -5.284932 -1.307559 H 2.430165 -4.875428 0.094397 H 0.893806 -5.757020 0.317693 H -0.964457 -4.438896 0.675948 H -1.565139 -2.350079 2.454982 H -3.318923 -0.596416 2.384130 H -3.125029 -0.523138 -1.909431 H -1.428734 -2.336719 -1.859695 Cl -4.563317 0.745478 0.207433 38 ./Min_4a/4_OMe/ , CPCM DCM, Etot = -1735.74856001 Hartree, Zero point correction = 0.244339 Hartree C -3.300308 -0.573752 0.417488 C -3.007753 -0.994774 -0.898449 C -1.985613 -1.879857 -1.128026 C -1.183984 -2.349764 -0.041515 C -1.544359 -1.971737 1.286091 C -2.569430 -1.076366 1.509834 Pd 0.424519 -0.834360 -0.163677 O 1.548703 -2.531263 -0.330509 C 0.887415 -3.606098 -0.341793 C 1.603591 -4.909050 -0.479412 N -0.437121 -3.579288 -0.226812 O 2.122609 0.337789 -0.371510 C 2.738810 0.667593 0.698563 C 3.980493 1.551936 0.361046 F 4.833805 0.905571 -0.464543 O -0.659640 0.853770 0.094556 C -0.909474 1.590571 -0.923984 C -1.650218 2.902917 -0.521861 F -2.593061 3.222097 -1.427952 O 2.498337 0.401061 1.863386 O -0.645659 1.421461 -2.099492 F -2.253700 2.836546 0.679230 F -0.769037 3.928213 -0.474083 F 3.610051 2.695575 -0.257095 F 4.670717 1.895913 1.459969 H 2.259231 -4.859101 -1.349635 H 2.228109 -5.057250 0.404129 H 0.917967 -5.748140 -0.582221 H -0.953597 -4.449308 -0.236311 H -1.007754 -2.411848 2.116816 H -2.796242 -0.770748 2.519972 H -3.598663 -0.598210 -1.713192 H -1.771050 -2.235738 -2.127304 O -4.298469 0.304521 0.527873 C -4.646503 0.820625 1.825125 H -5.441606 1.538355 1.644225 H -5.007747 0.018773 2.471585 H -3.788692 1.321396 2.275954 34 ./Min_4a/H/ , CPCM DCM, Etot = -1621.17601985 Hartree, Zero point correction = 0.211882 Hartree C -2.891246 -0.496078 1.308819 C -1.962136 -1.538025 1.115327 C -1.889712 -2.169796 -0.153478 C -2.732649 -1.752823 -1.205588 C -3.620985 -0.719558 -0.987984 C -3.707315 -0.096046 0.270496 Pd -0.068897 -0.710926 -0.027493 O 1.728312 0.162856 -0.510710 C 2.635616 0.251465 0.390078 O 2.618872 -0.067910 1.563155 N -1.182637 -3.417564 -0.283008 C 0.123192 -3.547958 -0.044017 C 0.740673 -4.906951 -0.024029 O 0.842897 -2.535683 0.169016 O -0.923956 1.067092 -0.437903 C -0.969422 1.990463 0.452431 O -0.621770 1.977574 1.616193 C -1.595854 3.284836 -0.153771 F -1.706325 4.258591 0.761253 F -0.841796 3.761172 -1.167523 F -2.832312 3.048478 -0.645580 C 3.931091 0.878625 -0.216127 F 3.686532 2.095194 -0.748990 F 4.895296 1.028489 0.704582 F 4.430955 0.099069 -1.201767 H 1.645906 -4.894036 -0.631142 H 1.026936 -5.139836 1.004490 H 0.058580 -5.674088 -0.387263 H -1.732130 -4.243278 -0.480970 H -1.444855 -1.968406 1.963484 H -4.263283 -0.389704 -1.794580 H -2.674046 -2.257232 -2.161194 H -2.959735 -0.028630 2.281807 H -4.423146 0.701446 0.422377 37 ./Min_5/3_CH3/ , CPCM DCM, Etot = -1660.50848362 Hartree, Zero point correction = 0.240127 Hartree C -2.198209 0.056149 -0.282746 C -2.509601 1.356518 -0.705369 C -3.810837 1.845221 -0.675004 C -4.867568 1.047198 -0.220313 C -4.574132 -0.251891 0.177094 C -3.262378 -0.747467 0.139889 N -3.107605 -2.100825 0.535244 C -2.033039 -2.884693 0.432658 O -0.913820 -2.491658 0.020933 Pd -0.328530 -0.582157 -0.313235 O 1.719493 -1.338382 -0.406169 C 2.733953 -0.759255 0.074513 C 4.045218 -1.560861 -0.209064 F 4.000754 -2.787199 0.365415 C -2.169533 -4.325318 0.827469 O 0.499047 1.350660 -0.580768 C 0.852819 1.983684 0.400565 O 0.455692 1.827234 1.629952 C 1.780718 3.205760 0.224007 F 2.510561 3.082725 -0.883023 F 1.017341 4.312199 0.109046 F 2.594382 3.365368 1.269198 O 2.835403 0.291609 0.707702 F 4.229296 -1.751145 -1.536628 F 5.144995 -0.944823 0.258749 H -1.924680 -4.948046 -0.035062 H -1.446347 -4.544932 1.614737 H -3.171839 -4.570060 1.175860 H -3.946802 -2.549355 0.876098 H -0.138488 1.049364 1.684256 H -1.723529 2.003259 -1.072228 C -6.274900 1.583263 -0.161813 H -5.375131 -0.903203 0.513454 H -4.006679 2.858578 -1.008975 H -6.994857 0.791401 0.050792 H -6.369046 2.342505 0.620698 H -6.554524 2.055826 -1.106853 34 ./Min_5/3_Cl/ , CPCM DCM, Etot = -2080.80058205 Hartree, Zero point correction = 0.203479 Hartree C -1.990229 -0.119722 -0.274590 C -2.385547 1.162411 -0.678130 C -3.712345 1.580883 -0.631890 C -4.675128 0.689650 -0.173581 C -4.336177 -0.595364 0.212433 C -2.995692 -0.999080 0.150835 N -2.750535 -2.341904 0.528736 C -1.624596 -3.051162 0.409638 O -0.538188 -2.577494 0.000433 Pd -0.082363 -0.631172 -0.314114 O 2.001089 -1.261938 -0.389689 C 2.983865 -0.620732 0.078758 C 4.335134 -1.355906 -0.195408 F 4.350720 -2.580379 0.383230 C -1.663454 -4.503696 0.779542 O 0.622597 1.347447 -0.575673 C 0.964459 1.996832 0.399974 O 0.593139 1.829248 1.635678 C 1.827342 3.263241 0.203761 F 2.557380 3.164751 -0.905346 F 1.005082 4.325684 0.078378 F 2.635015 3.479415 1.242855 O 3.029579 0.444845 0.692963 F 4.532781 -1.540475 -1.521755 F 5.399416 -0.682342 0.274129 H -1.415160 -5.093965 -0.104795 H -0.899379 -4.694706 1.534663 H -2.636101 -4.813794 1.158041 H -3.555359 -2.851608 0.866426 H 0.036740 1.026655 1.708014 H -1.645895 1.862293 -1.042899 Cl -6.359313 1.191535 -0.090445 H -5.101328 -1.283809 0.549910 H -3.987849 2.579198 -0.944869 34 ./Min_5/3_F/ , CPCM DCM, Etot = -1720.44295677 Hartree, Zero point correction = 0.204745 Hartree C -2.213487 0.095372 -0.275864 C -2.500899 1.399137 -0.703089 C -3.792528 1.919523 -0.686058 C -4.814641 1.102771 -0.234308 C -4.596582 -0.195582 0.175919 C -3.288850 -0.699514 0.145023 N -3.149744 -2.050852 0.545395 C -2.082685 -2.848254 0.440073 O -0.961164 -2.468256 0.027533 Pd -0.350307 -0.566557 -0.301073 O 1.675846 -1.353691 -0.400150 C 2.706902 -0.790770 0.065948 C 3.997760 -1.622579 -0.223232 F 3.926683 -2.848389 0.348706 C -2.237954 -4.286813 0.833670 O 0.498239 1.355092 -0.564113 C 0.877489 1.979477 0.413876 O 0.494001 1.828742 1.647879 C 1.824161 3.185634 0.226291 F 2.530106 3.055898 -0.895116 F 1.078265 4.305736 0.132334 F 2.659831 3.324172 1.256701 O 2.835622 0.263809 0.687037 F 4.171709 -1.813685 -1.552019 F 5.112650 -1.032787 0.241727 H -2.000040 -4.910940 -0.029751 H -1.517606 -4.515719 1.620823 H -3.243353 -4.519681 1.180993 H -3.992096 -2.490802 0.889489 H -0.115720 1.064302 1.710921 H -1.702450 2.032885 -1.063905 F -6.084703 1.586724 -0.201130 H -5.429416 -0.807287 0.501000 H -4.000300 2.929817 -1.013790 38 ./Min_5/3_OMe/ , CPCM DCM, Etot = -1735.73939791 Hartree, Zero point correction = 0.245345 Hartree C -1.965107 -0.015254 -0.313939 C -2.310659 1.278283 -0.739469 C -3.616749 1.740986 -0.712871 C -4.642536 0.905271 -0.255225 C -4.339229 -0.389941 0.148832 C -3.009259 -0.841599 0.107847 N -2.821210 -2.189657 0.506289 C -1.726177 -2.946449 0.405642 O -0.617245 -2.526272 -0.004851 Pd -0.078469 -0.603502 -0.336566 O 1.989771 -1.306206 -0.405043 C 2.981471 -0.702667 0.092631 C 4.316235 -1.472637 -0.167603 F 4.292992 -2.697204 0.411946 C -1.827767 -4.389895 0.800438 O 0.701472 1.348473 -0.597070 C 1.030343 1.988497 0.388628 O 0.622255 1.824123 1.613252 C 1.932443 3.231176 0.221821 F 2.687108 3.118405 -0.869570 F 1.145250 4.318158 0.083722 F 2.720703 3.417326 1.281898 O 3.046463 0.350225 0.727310 F 4.525071 -1.664052 -1.491257 F 5.393282 -0.827773 0.313939 H -1.582069 -5.006312 -0.066487 H -1.089373 -4.595387 1.577202 H -2.819908 -4.655853 1.161936 H -3.647814 -2.660709 0.847264 H 0.045281 1.033011 1.662046 H -1.541029 1.944598 -1.105758 O -5.896165 1.436388 -0.247906 H -5.114690 -1.065039 0.485148 H -3.859264 2.744283 -1.040822 C -6.973940 0.622987 0.216981 H -7.864832 1.243005 0.147824 H -7.096675 -0.264172 -0.411027 H -6.818051 0.321146 1.256757 38 ./Min_5/3_OMe/ , CPCM DCM, Etot = -1735.73873473 Hartree, Zero point correction = Hartree C -1.911025 -0.342647 -0.293032 C -2.428771 0.879976 -0.729188 C -3.783195 1.200809 -0.634019 C -4.668064 0.269999 -0.085023 C -4.185745 -0.969056 0.332522 C -2.828643 -1.273217 0.218779 N -2.460034 -2.578968 0.633193 C -1.305035 -3.219185 0.437742 O -0.289760 -2.691967 -0.078116 Pd 0.030095 -0.715752 -0.391285 O 2.148891 -1.183027 -0.543220 C 3.027544 -0.520841 0.076636 C 4.492403 -0.986212 -0.201924 F 5.046975 -1.499926 0.923758 C -1.215488 -4.659049 0.848343 O 0.554354 1.327673 -0.602619 C 0.680716 2.016445 0.382758 O 0.322647 1.736358 1.597303 C 1.267108 3.440403 0.258402 F 1.762568 3.638005 -0.961398 F 0.294087 4.343188 0.478290 F 2.235593 3.636230 1.158392 O 2.910939 0.417481 0.867326 F 4.596704 -1.927767 -1.157484 F 5.266896 0.055026 -0.584529 H -1.012540 -5.261203 -0.039645 H -0.373902 -4.778107 1.532494 H -2.126711 -5.017461 1.324638 H -3.200690 -3.124511 1.051859 H -0.016317 0.816315 1.637964 H -1.767381 1.617479 -1.165102 O -6.006432 0.469306 0.071614 H -4.885187 -1.694188 0.733019 H -4.124434 2.164276 -0.985008 C -6.553995 1.721342 -0.345533 H -7.616882 1.668634 -0.120669 H -6.103442 2.550934 0.206331 H -6.414016 1.873210 -1.419474 34 ./Min_5/4_Br/ , CPCM DCM, Etot = -4194.72227939 Hartree, Zero point correction = 0.202874 Hartree C 1.599756 1.055645 -0.051117 C 2.396079 -0.067849 -0.310693 C 3.778205 0.001881 -0.190262 C 4.418091 1.178945 0.182234 C 3.640673 2.301776 0.420568 C 2.245956 2.249441 0.299910 N 1.562143 3.466424 0.541158 C 0.267457 3.747847 0.377750 O -0.594887 2.905528 0.030151 Pd -0.367154 0.908053 -0.181131 O -2.529547 0.836900 -0.386331 C -3.305546 -0.101481 -0.049823 C -4.777717 0.186297 -0.488334 F -5.237181 1.335805 0.060037 C -0.186451 5.157422 0.614913 O -0.360519 -1.202928 -0.331606 C -0.613502 -1.894499 0.642425 O -0.506493 -1.573463 1.899035 C -0.966370 -3.385278 0.440511 F -1.507993 -3.580705 -0.759892 F 0.171750 -4.106611 0.515488 F -1.804785 -3.828879 1.377968 O -3.084327 -1.156592 0.543659 F -4.867312 0.323069 -1.832497 F -5.628892 -0.790896 -0.131730 H -0.605160 5.547910 -0.314807 H -0.981211 5.150107 1.362464 H 0.620590 5.808289 0.947367 H 2.147101 4.241342 0.822455 H -0.266208 -0.629535 1.987421 H 1.940269 -1.000291 -0.609096 H 5.493910 1.226346 0.278620 H 4.122764 3.232946 0.697596 Br 4.827947 -1.566714 -0.544578 37 ./Min_5/4_CH3/ , CPCM DCM, Etot = -1660.50879442 Hartree, Zero point correction = 0.240191 Hartree C -2.275052 -0.098172 -0.220815 C -2.633783 1.200169 -0.609286 C -3.944772 1.674795 -0.533895 C -4.934081 0.806299 -0.057383 C -4.614287 -0.490062 0.309916 C -3.292961 -0.949650 0.222466 N -3.080083 -2.303700 0.587096 C -1.984645 -3.047341 0.429717 O -0.895762 -2.606418 -0.015443 Pd -0.385438 -0.669179 -0.310690 O 1.688751 -1.339341 -0.464404 C 2.662074 -0.749966 0.084967 C 4.027400 -1.407481 -0.294888 F 4.023974 -2.740988 -0.068523 C -2.054984 -4.499800 0.797255 O 0.382776 1.297209 -0.528756 C 0.678114 1.930642 0.471133 O 0.248596 1.742753 1.684713 C 1.571122 3.184316 0.340823 F 2.354707 3.089608 -0.731974 F 0.778637 4.265718 0.195156 F 2.331167 3.364071 1.422765 O 2.689557 0.230994 0.828102 F 4.292935 -1.228598 -1.612437 F 5.063338 -0.892316 0.390560 H -1.848770 -5.095525 -0.094194 H -1.276961 -4.715834 1.531228 H -3.025637 -4.782135 1.202075 H -3.891101 -2.785962 0.949474 H -0.317271 0.942418 1.710980 H -1.871999 1.869565 -0.988435 H -5.961803 1.143391 0.017461 H -5.391718 -1.161404 0.660234 C -4.286632 3.083423 -0.947219 H -5.058445 3.089580 -1.722074 H -4.674073 3.656573 -0.099588 H -3.410726 3.605397 -1.335441 34 ./Min_5/4_Cl/ , CPCM DCM, Etot = -2080.80145742 Hartree, Zero point correction = 0.203714 Hartree C -2.080149 -0.534473 -0.153525 C -2.639673 0.701000 -0.503056 C -4.007805 0.913632 -0.392911 C -4.864894 -0.083563 0.058348 C -4.324462 -1.317799 0.383581 C -2.947906 -1.550359 0.271127 N -2.514937 -2.859854 0.595523 C -1.311498 -3.409708 0.419700 O -0.310405 -2.783573 -0.005197 Pd -0.121779 -0.785072 -0.255641 O 2.018472 -1.127697 -0.406763 C 2.936409 -0.354697 -0.009879 C 4.350010 -0.899881 -0.392845 F 4.570317 -2.116984 0.158251 C -1.144529 -4.864841 0.741264 O 0.278360 1.280476 -0.430226 C 0.575672 1.919603 0.567130 O 0.334121 1.613225 1.807957 C 1.191269 3.327391 0.408123 F 1.829009 3.430005 -0.756043 F 0.193275 4.234572 0.428188 F 2.037764 3.613201 1.398435 O 2.882804 0.709830 0.604731 F 4.472046 -1.042391 -1.733740 F 5.347240 -0.094853 0.012496 H -0.824950 -5.385919 -0.163280 H -0.353977 -4.972107 1.485855 H -2.060852 -5.319437 1.114491 H -3.234575 -3.479826 0.940905 H -0.068997 0.721378 1.857368 H -2.012572 1.504393 -0.862014 H -5.927846 0.093964 0.146408 H -4.979265 -2.113589 0.721343 Cl -4.670525 2.485623 -0.833228 38 ./Min_5/4_OMe/ , CPCM DCM, Etot = -1735.74054396 Hartree, Zero point correction = 0.245553 Hartree C -2.119843 -0.542829 -0.155591 C -2.660853 0.712258 -0.471053 C -4.029082 0.960505 -0.354888 C -4.886217 -0.060632 0.072621 C -4.366273 -1.306728 0.362845 C -2.990848 -1.559435 0.246386 N -2.574230 -2.883275 0.543087 C -1.375495 -3.437339 0.374174 O -0.363756 -2.809523 -0.030666 Pd -0.163534 -0.810582 -0.264340 O 1.986684 -1.156898 -0.405563 C 2.901298 -0.391682 0.010955 C 4.318707 -0.935147 -0.361507 F 4.533742 -2.154890 0.186720 C -1.217383 -4.897756 0.677805 O 0.260598 1.253741 -0.435646 C 0.538447 1.889897 0.568471 O 0.274488 1.579092 1.803915 C 1.151464 3.299960 0.425577 F 1.803328 3.412280 -0.729962 F 0.149257 4.203838 0.437784 F 1.984251 3.584148 1.427896 O 2.844105 0.665616 0.638850 F 4.454247 -1.072539 -1.701771 F 5.313271 -0.132679 0.056441 H -0.881014 -5.408074 -0.226779 H -0.442881 -5.018535 1.437263 H -2.142264 -5.354932 1.026409 H -3.302803 -3.501456 0.872385 H -0.127401 0.685539 1.840903 H -2.005118 1.497846 -0.811810 H -5.946495 0.136328 0.165011 H -5.031598 -2.102425 0.681038 O -4.614308 2.159446 -0.629955 C -3.776856 3.244048 -1.034758 H -4.440929 4.093707 -1.176431 H -3.038972 3.479825 -0.262586 H -3.266110 3.017961 -1.975016 34 ./Min_5/H/ , CPCM DCM, Etot = -1621.17509558 Hartree, Zero point correction = 0.212964 Hartree C -2.491560 1.747594 -0.804990 C -3.708880 2.424469 -0.792016 C -4.850842 1.789311 -0.306907 C -4.766568 0.479525 0.141903 C -3.540782 -0.199766 0.119358 C -2.375027 0.431798 -0.335289 N -3.574490 -1.546356 0.563089 C -2.625383 -2.479774 0.472595 C -2.956403 -3.871667 0.922625 Pd -0.615533 -0.468235 -0.345243 O 0.491590 1.324486 -0.600529 C 0.864594 1.925907 0.393439 C 1.967392 3.000068 0.264386 F 1.381455 4.202697 0.094647 O -1.470391 -2.264750 0.030563 O 1.305770 -1.489541 -0.427779 C 2.356598 -1.063725 0.130449 O 2.539784 -0.085968 0.854986 C 3.594804 -1.952790 -0.212094 F 3.910353 -1.842519 -1.526158 F 4.691647 -1.612815 0.487604 F 3.357581 -3.261893 0.030444 O 0.373586 1.853559 1.596063 F 2.731014 3.056331 1.357224 F 2.737227 2.754162 -0.794035 H -2.773271 -4.558526 0.094504 H -2.285467 -4.145825 1.738937 H -3.989135 -3.970331 1.253039 H -4.463277 -1.857702 0.930211 H -0.328997 1.169869 1.624048 H -1.619209 2.256853 -1.192869 H -5.803137 2.304680 -0.286478 H -5.653926 -0.029916 0.502672 H -3.761520 3.442566 -1.159230 37 ./Min_6/3_CH3/ , CPCM DCM, Etot = -1660.52745942 Hartree, Zero point correction = 0.239514 Hartree C -4.162985 -1.592889 0.325889 C -2.769422 -1.599265 0.153285 C -2.079441 -0.420971 -0.154669 C -2.839107 0.747414 -0.301687 C -4.218847 0.748167 -0.134828 C -4.906408 -0.428108 0.187830 N -2.148775 -2.865196 0.306247 C -0.877378 -3.208422 0.093230 O 0.013255 -2.396601 -0.253866 Pd -0.124893 -0.378206 -0.404263 O 2.147053 -0.516164 -0.720186 C 3.008450 -0.381780 0.130353 O 2.992216 0.360815 1.187105 O -0.126734 1.706037 -0.550679 C 0.466804 2.453432 0.266573 C 0.151464 3.959976 0.033182 F -1.172068 4.169251 -0.110414 O 1.251051 2.178094 1.185947 C -0.491931 -4.646165 0.278196 C 4.328154 -1.189099 0.017136 F 4.400365 -2.088950 1.017672 F 4.392348 -1.847752 -1.142234 F 5.398957 -0.382759 0.105770 F 0.578632 4.733592 1.040679 F 0.755630 4.389062 -1.097620 H -4.767675 1.676037 -0.257496 H 0.282772 -4.706471 1.044880 H -1.335279 -5.271898 0.566084 H -0.067541 -5.018035 -0.656158 H 2.187399 1.007521 1.203557 H -2.340557 1.672787 -0.550696 C -6.402369 -0.427657 0.371372 H -2.767742 -3.617185 0.576254 H -4.667239 -2.524146 0.565532 H -6.775686 -1.425654 0.606574 H -6.696468 0.244684 1.182409 H -6.906920 -0.081021 -0.534995 34 ./Min_6/3_Cl/ , CPCM DCM, Etot = -2080.81983404 Hartree, Zero point correction = 0.202707 Hartree C -3.928357 -1.537975 0.319574 C -2.542150 -1.557043 0.107609 C -1.847109 -0.386938 -0.231849 C -2.592903 0.788231 -0.382315 C -3.969569 0.823666 -0.182165 C -4.621624 -0.349786 0.176669 N -1.932739 -2.826974 0.255578 C -0.672454 -3.187365 -0.003192 O 0.214814 -2.387863 -0.380621 Pd 0.107484 -0.363923 -0.480215 O 2.374796 -0.529867 -0.694759 C 3.197980 -0.410616 0.195424 O 3.142515 0.323854 1.255719 O 0.120613 1.718577 -0.597681 C 0.688836 2.459127 0.244930 C 0.379768 3.966776 0.010796 F -0.945453 4.178137 -0.119085 O 1.439203 2.174887 1.188393 C -0.303208 -4.630708 0.165951 C 4.515398 -1.227075 0.130465 F 4.559899 -2.108872 1.147858 F 4.605635 -1.905804 -1.015305 F 5.586103 -0.421712 0.231000 F 0.819294 4.740001 1.012454 F 0.972535 4.391542 -1.126656 H -4.519977 1.747586 -0.301130 H 0.504361 -4.702900 0.896678 H -1.142952 -5.242477 0.491445 H 0.072458 -5.008793 -0.786646 H 2.349178 0.984671 1.240382 H -2.088727 1.702966 -0.657246 Cl -6.360700 -0.334783 0.448762 H -2.550012 -3.571315 0.549511 H -4.452815 -2.447205 0.586702 34 ./Min_6/3_F2/ , CPCM DCM, Etot = -1720.46225920 Hartree, Zero point correction = 0.204040 Hartree C -4.168882 -1.617280 0.331922 C -2.775696 -1.612364 0.166775 C -2.090962 -0.430322 -0.153267 C -2.849373 0.735032 -0.322786 C -4.232868 0.749217 -0.167400 C -4.861996 -0.438108 0.163867 N -2.149295 -2.870612 0.338822 C -0.874950 -3.209929 0.123784 O 0.008386 -2.398463 -0.236563 Pd -0.134488 -0.381957 -0.393964 O 2.123190 -0.515961 -0.716170 C 2.996608 -0.369107 0.120604 O 2.988262 0.375545 1.175419 O -0.149964 1.698920 -0.540099 C 0.440694 2.449895 0.277344 C 0.110636 3.953882 0.048303 F -1.214469 4.149683 -0.098933 O 1.231003 2.178408 1.191754 C -0.483193 -4.643280 0.324987 C 4.323099 -1.161840 -0.012888 F 4.416646 -2.063934 0.983727 F 4.378726 -1.815811 -1.175157 F 5.386102 -0.344688 0.064982 F 0.526696 4.727261 1.060207 F 0.714239 4.392555 -1.078804 H -4.806639 1.657299 -0.300314 H 0.291768 -4.690419 1.092300 H -1.323234 -5.270166 0.619571 H -0.056612 -5.022564 -0.605311 H 2.177975 1.014205 1.202300 H -2.349311 1.656626 -0.580957 F -6.212808 -0.453131 0.324081 H -2.761578 -3.623342 0.621427 H -4.702738 -2.527111 0.578448 38 ./Min_6/3_OMe/ , CPCM DCM, Etot = -1735.75847790 Hartree, Zero point correction = 0.244433 Hartree C -3.853368 -1.800803 0.308122 C -2.468251 -1.741088 0.134530 C -1.827417 -0.531061 -0.177606 C -2.638021 0.596822 -0.324877 C -4.021956 0.553895 -0.160079 C -4.635431 -0.657785 0.164945 N -1.790961 -2.976906 0.290596 C -0.503696 -3.262020 0.082901 O 0.350746 -2.412207 -0.261667 Pd 0.124851 -0.402391 -0.421361 O 2.397827 -0.444228 -0.710249 C 3.240457 -0.269825 0.151668 O 3.169698 0.460606 1.214806 O 0.028458 1.677715 -0.572201 C 0.573127 2.449594 0.257015 C 0.185701 3.939316 0.024253 F -1.146883 4.082801 -0.120819 O 1.356175 2.208198 1.186593 C -0.054472 -4.680934 0.271600 C 4.609321 -0.990887 0.042746 F 4.768935 -1.837490 1.077968 F 4.696125 -1.692985 -1.089143 F 5.620292 -0.105538 0.069902 F 0.572477 4.732123 1.032952 F 0.769025 4.398649 -1.105282 H -4.596215 1.460913 -0.285644 H 0.723025 -4.703550 1.037447 H -0.867614 -5.344487 0.561971 H 0.385699 -5.035275 -0.662291 H 2.336265 1.068744 1.220655 H -2.182693 1.543778 -0.575281 O -5.974972 -0.824354 0.355022 H -2.375824 -3.756416 0.557839 H -4.339412 -2.739242 0.549882 C -6.819823 0.318662 0.211085 H -7.830559 -0.034252 0.403586 H -6.558355 1.094675 0.935866 H -6.760972 0.726250 -0.802044 34 ./Min_6/4_Br/ , CPCM DCM, Etot = -4194.74207826 Hartree, Zero point correction = 0.202168 Hartree C -2.835951 -3.046839 0.448917 C -1.523986 -2.599575 0.239238 C -1.267710 -1.252975 -0.059508 C -2.360562 -0.383000 -0.161832 C -3.652443 -0.846342 0.046532 C -3.910481 -2.176766 0.358146 N -0.520216 -3.592962 0.344509 C 0.791608 -3.491667 0.117811 O 1.360762 -2.422073 -0.203078 Pd 0.558424 -0.565707 -0.340693 O 2.715184 0.041114 -0.694609 C 3.508470 0.485115 0.116434 O 3.272376 1.186829 1.174072 O -0.140809 1.390850 -0.504880 C 0.178082 2.304154 0.299762 C -0.624542 3.616221 0.059873 F -1.936235 3.367056 -0.117926 O 1.020584 2.316089 1.207298 C 1.629853 -4.728044 0.250223 C 5.025264 0.228412 -0.077874 F 5.555492 -0.328297 1.025179 F 5.247464 -0.588808 -1.109573 F 5.667985 1.387530 -0.310123 F -0.507548 4.477779 1.079514 F -0.172565 4.234140 -1.054265 Br -5.119853 0.385918 -0.098427 H 2.406907 -4.547689 0.995107 H 1.047057 -5.601587 0.538026 H 2.120811 -4.920103 -0.705726 H 2.296465 1.516605 1.212662 H -2.197144 0.655353 -0.405101 H -4.918871 -2.530762 0.521826 H -0.852247 -4.514200 0.594475 H -3.015816 -4.090694 0.681990 37 ./Min_6/4_CH3/ , CPCM DCM, Etot = -1660.52776061 Hartree, Zero point correction = 0.239621 Hartree C -4.691033 -1.562514 0.317286 C -3.734658 -2.554537 0.450080 C -2.376919 -2.273722 0.238030 C -1.970103 -0.976079 -0.098584 C -2.960859 0.003140 -0.241266 C -4.316886 -0.262560 -0.041085 N -1.495374 -3.375051 0.382869 C -0.185302 -3.437954 0.144630 C 0.502745 -4.759494 0.318207 Pd -0.072031 -0.512849 -0.370391 O -0.528794 1.517392 -0.529173 C -0.118862 2.377882 0.289903 O 0.716224 2.286756 1.201201 C -5.351299 0.819264 -0.222223 O 0.502810 -2.454247 -0.219627 O 2.164172 -0.181388 -0.705712 C 2.994798 0.181987 0.107205 C 4.472856 -0.257665 -0.059439 F 5.256020 0.813360 -0.284807 O 2.835602 0.927963 1.149725 C -0.776329 3.771768 0.069726 F -0.267879 4.351201 -1.041093 F -2.108721 3.667522 -0.101611 F -0.562701 4.605473 1.097214 F 4.913410 -0.868292 1.055004 F 4.613193 -1.102223 -1.083787 H 1.307487 -4.645027 1.046547 H -0.176660 -5.543667 0.649026 H 0.951650 -5.048471 -0.634097 H 1.902575 1.367416 1.186352 H -2.666898 1.006685 -0.513587 H -5.734702 -1.801322 0.488332 H -1.932989 -4.241848 0.662669 H -4.034428 -3.562584 0.718249 H -6.078934 0.810390 0.593312 H -4.888096 1.806548 -0.258556 H -5.906861 0.676020 -1.154734 34 ./Min_6/4_Cl/ , CPCM DCM, Etot = -2080.82124464 Hartree, Zero point correction = 0.202901 Hartree C -3.389926 -2.811656 0.448558 C -2.053616 -2.439116 0.246864 C -1.722703 -1.114185 -0.074969 C -2.766253 -0.191187 -0.210989 C -4.083248 -0.580566 -0.011219 C -4.414826 -1.887937 0.325075 N -1.104291 -3.481439 0.382988 C 0.208845 -3.458591 0.144091 O 0.832942 -2.431623 -0.212259 Pd 0.139666 -0.530439 -0.349209 O 2.332591 -0.062795 -0.705823 C 3.154476 0.336277 0.100193 O 2.969105 1.069124 1.146514 O -0.451723 1.463167 -0.496921 C -0.070422 2.355890 0.303167 C -0.802111 3.711262 0.077484 F -2.125091 3.536036 -0.101544 O 0.786507 2.321038 1.196761 C 0.978543 -4.735119 0.306896 C 4.648931 -0.035644 -0.083414 F 5.121998 -0.641046 1.020467 F 4.817020 -0.860537 -1.119285 F 5.383760 1.070311 -0.299628 F -0.637789 4.555048 1.105606 F -0.317470 4.314976 -1.030981 Cl -5.366972 0.615131 -0.189388 H 1.775787 -4.574662 1.034750 H 0.351237 -5.563499 0.632229 H 1.443068 -4.986890 -0.648449 H 2.015333 1.460728 1.187486 H -2.548759 0.833209 -0.471374 H -5.443971 -2.180666 0.481019 H -1.483284 -4.376674 0.658946 H -3.628841 -3.839468 0.699360 38 ./Min_6/4_OMe/ , CPCM DCM, Etot = -1735.75891641 Hartree, Zero point correction = 0.244652 Hartree C -3.460685 -2.640818 0.442731 C -2.112710 -2.332641 0.241920 C -1.734122 -1.021832 -0.098038 C -2.737366 -0.068216 -0.251035 C -4.086372 -0.380762 -0.055332 C -4.453468 -1.679825 0.302406 N -1.202965 -3.410922 0.393562 C 0.106175 -3.443460 0.151146 O 0.770028 -2.445735 -0.224422 Pd 0.153167 -0.516642 -0.367530 O 2.376085 -0.135539 -0.707789 C 3.202150 0.240272 0.104370 O 3.031848 0.982050 1.147693 O -0.353203 1.501407 -0.520623 C 0.045775 2.372524 0.292849 C -0.638508 3.753323 0.072524 F -1.966029 3.623997 -0.112755 O 0.889250 2.300931 1.198095 C 0.828050 -4.745774 0.332779 C 4.686667 -0.175891 -0.065119 F 5.137155 -0.783013 1.047295 F 4.838828 -1.015320 -1.091953 F 5.453392 0.907409 -0.287871 F -0.450900 4.586109 1.106067 F -0.129558 4.347666 -1.030507 O -4.965610 0.646076 -0.234085 H 1.633156 -4.605232 1.056174 H 0.169926 -5.543689 0.673608 H 1.279596 -5.032120 -0.619113 H 2.090695 1.404754 1.184344 H -2.489339 0.947140 -0.523335 H -5.484848 -1.956697 0.465152 H -1.617420 -4.285921 0.682830 H -3.742740 -3.654426 0.708091 C -6.355724 0.383482 -0.042150 H -6.864734 1.326411 -0.229406 H -6.714796 -0.372195 -0.746865 H -6.556759 0.056495 0.982170 34 ./Min_6/H/ , CPCM DCM, Etot = -1621.19443146 Hartree, Zero point correction = 0.212319 Hartree C -4.098379 -2.172283 0.467597 C -2.725652 -1.994682 0.238448 C -2.216096 -0.738572 -0.122845 C -3.127490 0.314355 -0.273123 C -4.491275 0.137579 -0.053459 C -4.979490 -1.111726 0.325907 N -1.932322 -3.160105 0.390659 C -0.637334 -3.337123 0.123410 O 0.121426 -2.420851 -0.272121 Pd -0.289737 -0.438270 -0.419314 O 1.968246 -0.303795 -0.734205 C 2.798668 -0.040361 0.117369 O 2.670871 0.694608 1.171688 O -0.576544 1.620528 -0.578737 C -0.102928 2.439956 0.249395 C -0.672051 3.875056 0.051555 F -2.015382 3.874519 0.190775 O 0.712924 2.273895 1.166841 C -0.058070 -4.709292 0.301799 C 4.231178 -0.622328 -0.002933 F 4.548823 -1.320975 1.101998 F 4.336498 -1.434272 -1.057243 F 5.130478 0.368946 -0.141146 F -0.172879 4.750489 0.933971 F -0.392884 4.334134 -1.186099 H -5.166757 0.975915 -0.177410 H 0.765938 -4.653093 1.015310 H -0.792425 -5.432832 0.652509 H 0.349620 -5.042831 -0.654407 H 1.786234 1.228297 1.182952 H -2.763049 1.288871 -0.563349 H -6.037037 -1.262584 0.504410 H -2.434273 -3.982144 0.696325 H -4.467827 -3.152533 0.750733 37 ./TS_N/3_CH3/ , CPCM DCM, Etot = -1660.46653654 Hartree, Zero point correction = 0.233169 Hartree Pd 0.013707 -0.082147 -0.096572 O 2.095214 -0.364642 -0.267438 C 2.782220 -1.412369 -0.175229 O 2.464687 -2.548587 0.191909 C -2.234633 -1.268911 0.107714 C -2.073623 0.119164 -0.097838 C -3.066992 0.797014 -0.820964 C -4.232528 0.130822 -1.181004 C -4.399761 -1.242180 -0.930715 C -3.364025 -1.957625 -0.320450 N -0.991375 -1.800413 0.507807 C -0.783333 -2.830411 1.270290 C -1.867529 -3.575089 1.984609 H -5.027744 0.676596 -1.676344 O 0.483245 1.961677 -0.359427 C -0.229542 2.692704 0.352701 O -1.234520 2.355938 1.040472 C 0.120001 4.200768 0.404762 F 0.273266 4.601535 1.678141 F 1.244095 4.478358 -0.260415 F -0.880031 4.918370 -0.141063 O 0.415914 -3.291700 1.498383 C 4.261756 -1.186822 -0.609064 F 4.830746 -0.201066 0.115995 F 5.014974 -2.286132 -0.459696 F 4.325301 -0.822728 -1.908541 H -1.480325 -3.903782 2.948848 H -2.755002 -2.962829 2.126114 H -2.137915 -4.466210 1.411965 H -1.535049 1.175451 0.707252 H -2.961684 1.852449 -1.042792 C -5.671750 -1.938752 -1.329876 H -3.431891 -3.033796 -0.230261 H 1.148184 -2.875063 0.932337 H -5.504628 -3.002823 -1.505218 H -6.418025 -1.848302 -0.533514 H -6.099878 -1.496422 -2.231311 34 ./TS_N/3_Cl/ , CPCM DCM, Etot = -2080.75700355 Hartree, Zero point correction = 0.196306 Hartree Pd 0.210576 -0.033711 -0.037313 O 2.205989 -0.647421 -0.295902 C 2.719061 -1.790209 -0.192794 O 2.250345 -2.841304 0.255806 C -2.180513 -0.872153 0.246575 C -1.831238 0.474033 0.000433 C -2.736791 1.280966 -0.701249 C -4.001741 0.796021 -1.018000 C -4.318923 -0.530998 -0.720852 C -3.410608 -1.403514 -0.128650 N -1.021442 -1.569172 0.633995 C -0.946852 -2.586772 1.440353 C -2.110250 -3.131518 2.207689 H -4.734570 1.433651 -1.494002 O 0.980588 1.906915 -0.356325 C 0.399744 2.751121 0.352176 O -0.630011 2.581453 1.062015 C 0.975750 4.189119 0.362100 F 1.175894 4.604837 1.623536 F 2.135385 4.268443 -0.294866 F 0.102262 5.031205 -0.221932 O 0.175541 -3.207921 1.663257 C 4.176617 -1.833995 -0.742006 F 4.951533 -0.913533 -0.132499 F 4.753814 -3.031173 -0.567067 F 4.189658 -1.563929 -2.065578 H -1.750546 -3.472069 3.178375 H -2.895596 -2.391015 2.339628 H -2.520298 -3.997785 1.681677 H -1.106856 1.438082 0.756022 H -2.487911 2.306742 -0.943691 Cl -5.904824 -1.138133 -1.154335 H -3.646612 -2.451364 -0.014551 H 0.945918 -2.932113 1.058865 34 ./TS_N/3_F/ , CPCM DCM, Etot = -1720.40019864 Hartree, Zero point correction = 0.197557 Hartree Pd 0.003499 -0.086116 -0.102914 O 2.084002 -0.308002 -0.290962 C 2.811462 -1.323781 -0.156844 O 2.538604 -2.455891 0.255057 C -2.202609 -1.348127 0.089580 C -2.093477 0.047480 -0.110170 C -3.104769 0.701982 -0.829284 C -4.251954 0.011173 -1.205189 C -4.323122 -1.353229 -0.944583 C -3.306404 -2.078121 -0.341868 N -0.948659 -1.838355 0.495932 C -0.713976 -2.864726 1.259456 C -1.781832 -3.650285 1.953932 H -5.078595 0.507012 -1.696979 O 0.413089 1.966030 -0.357478 C -0.322994 2.673126 0.356707 O -1.320448 2.303816 1.037188 C -0.013214 4.189511 0.419089 F 0.134745 4.582592 1.695343 F 1.100413 4.501555 -0.248024 F -1.033930 4.884713 -0.116521 O 0.495147 -3.282008 1.501228 C 4.280931 -1.057399 -0.601614 F 5.078159 -2.115988 -0.399133 F 4.329610 -0.755452 -1.917318 F 4.806774 -0.014429 0.073376 H -1.390437 -3.988569 2.912819 H -2.685660 -3.064654 2.104920 H -2.026242 -4.536304 1.361756 H -1.583576 1.107970 0.695523 H -3.032638 1.761813 -1.039657 F -5.430059 -2.021702 -1.338244 H -3.372218 -3.154214 -0.271952 H 1.226181 -2.831988 0.955219 38 ./TS_N/3_OMe2/ , CPCM DCM, Etot = -1735.70034251 Hartree, Zero point correction = 0.238148 Hartree Pd 0.200572 -0.024998 -0.081378 O 2.173407 -0.780675 -0.286284 C 2.589007 -1.960185 -0.177868 O 2.018646 -2.976043 0.237080 C -2.253480 -0.649847 0.218345 C -1.770022 0.651757 -0.040142 C -2.586475 1.511251 -0.802273 C -3.877977 1.137729 -1.122450 C -4.354019 -0.147446 -0.790435 C -3.521541 -1.079321 -0.158244 N -1.159673 -1.446112 0.609342 C -1.171325 -2.473378 1.403556 C -2.372280 -2.921548 2.176111 H -4.547972 1.816996 -1.634480 O 1.095963 1.877092 -0.381369 C 0.586462 2.750907 0.341557 O -0.450602 2.654897 1.060125 C 1.265079 4.143463 0.364942 F 1.471161 4.547378 1.629228 F 2.439877 4.137589 -0.270013 F 0.466412 5.046471 -0.236488 O -0.105217 -3.195489 1.613009 C 4.060274 -2.118863 -0.666173 F 4.879949 -1.261754 -0.022522 F 4.537099 -3.357376 -0.472532 F 4.150780 -1.850216 -1.987813 H -2.039238 -3.286754 3.147505 H -3.095314 -2.120008 2.306189 H -2.851971 -3.754079 1.654248 H -1.020645 1.589089 0.757088 H -2.235959 2.499049 -1.077326 O -5.625516 -0.406705 -1.156154 H -3.827836 -2.104495 -0.020786 H 0.686125 -2.973607 1.015575 C -6.180990 -1.695812 -0.865900 H -7.212178 -1.653025 -1.206890 H -5.646803 -2.480289 -1.407273 H -6.154043 -1.895866 0.207986 34 ./TS_N/4_Br/ , CPCM DCM, Etot = -4194.67693044 Hartree, Zero point correction = 0.195409 Hartree Pd 0.636250 -0.143503 0.044718 O 2.673659 0.061122 -0.404717 C 3.584246 -0.803844 -0.467465 O 3.585073 -1.991192 -0.128962 C -1.226671 -1.831927 0.461970 C -1.439247 -0.443729 0.321248 C -2.652625 0.010077 -0.211342 C -3.654441 -0.920020 -0.463064 C -3.448419 -2.291114 -0.292690 C -2.209766 -2.762328 0.132917 N 0.145178 -2.056860 0.680083 C 0.685071 -3.020373 1.365981 C -0.095996 -4.006123 2.176801 Br -5.363803 -0.309013 -1.075734 O 0.604849 1.955717 -0.182101 C -0.162622 2.490848 0.641079 O -0.967153 1.917474 1.426316 C -0.169035 4.038211 0.707828 F -0.011461 4.454068 1.974782 F 0.801260 4.576424 -0.034922 F -1.350469 4.503264 0.258948 O 1.975335 -3.190592 1.420536 C 4.899649 -0.227372 -1.072111 F 5.372722 0.779464 -0.307278 F 5.865714 -1.151318 -1.169935 F 4.681636 0.268731 -2.307927 H 0.474321 -4.236703 3.076484 H -1.079192 -3.626875 2.444778 H -0.212508 -4.933502 1.609629 H -1.019259 0.688690 1.073797 H -2.833529 1.065508 -0.365846 H -4.240565 -2.990874 -0.523407 H -2.019506 -3.826239 0.163456 H 2.510040 -2.615172 0.775695 37 ./TS_N/4_CH3/ , CPCM DCM, Etot = -1660.46547144 Hartree, Zero point correction = 0.233192 Hartree Pd 0.064449 -0.171014 -0.053082 O 2.109762 0.270682 -0.285068 C 3.113586 -0.482781 -0.221398 O 3.211150 -1.657932 0.146175 C -1.642380 -2.055386 0.107365 C -1.973597 -0.693168 -0.049509 C -3.145267 -0.356016 -0.739543 C -4.041021 -1.349543 -1.142703 C -3.688134 -2.694329 -0.942055 C -2.479064 -3.065192 -0.360154 N -0.288472 -2.142861 0.492339 C 0.268646 -3.069637 1.210229 C -0.487218 -4.173789 1.880441 C -5.362649 -0.990380 -1.770265 O -0.187327 1.914559 -0.276791 C -1.093846 2.346427 0.459631 O -1.911832 1.672823 1.146908 C -1.269841 3.882257 0.552839 F -1.183048 4.282539 1.833128 F -0.345521 4.536622 -0.154590 F -2.482974 4.233471 0.087575 O 1.555618 -3.099589 1.427263 C 4.414120 0.226304 -0.705290 F 4.623233 1.372511 -0.025434 F 5.504056 -0.539931 -0.553654 F 4.318018 0.543364 -2.015367 H -0.001751 -4.395857 2.830503 H -1.529480 -3.910490 2.044886 H -0.441086 -5.074863 1.262951 H -1.790861 0.463073 0.780311 H -3.397280 0.684918 -0.908391 H -4.362995 -3.470530 -1.285788 H -2.189852 -4.106517 -0.319600 H 2.095438 -2.436095 0.881924 H -5.639294 -1.709723 -2.544049 H -6.160488 -0.992102 -1.020598 H -5.330544 0.004757 -2.217081 34 ./TS_N/4_Cl/ , CPCM DCM, Etot = -2080.75629600 Hartree, Zero point correction = 0.196318 Hartree C -1.562595 -1.925682 0.249285 C -1.830301 -0.547188 0.104753 C -3.016999 -0.144790 -0.519174 C -3.948773 -1.117622 -0.861153 C -3.690535 -2.478853 -0.689582 C -2.469201 -2.896651 -0.169687 Pd 0.244542 -0.145915 0.009448 O 0.129816 1.948126 -0.219397 C -0.728664 2.443702 0.536142 C -0.804346 3.988612 0.616088 F 0.145918 4.576417 -0.114717 N -0.204358 -2.087359 0.582334 C 0.323286 -3.031984 1.302924 O 1.610684 -3.132755 1.475013 O 2.288981 0.150216 -0.329906 C 3.246562 -0.664654 -0.302837 C 4.555885 -0.051094 -0.883261 F 5.608750 -0.869501 -0.747427 O 3.291793 -1.833921 0.090413 C -0.472701 -4.073686 2.024200 O -1.569154 1.829362 1.249275 F -2.001422 4.410060 0.168664 F -0.668789 4.393855 1.890131 F 4.406846 0.207665 -2.201069 F 4.859753 1.111966 -0.273181 H 0.032534 -4.302375 2.962241 H -1.491451 -3.746558 2.218214 H -0.499261 -4.989489 1.427580 H -1.529447 0.599404 0.893068 H -3.240903 0.901977 -0.676920 H -4.429609 -3.208878 -0.991998 H -2.232003 -3.950800 -0.133630 Cl -5.493266 -0.625059 -1.539594 H 2.171058 -2.516725 0.892634 34 ./TS_N/4_H/ , CPCM DCM, Etot = -1621.13171328 Hartree, Zero point correction = 0.205937 Hartree Pd 0.072058 0.216047 -0.135868 O -1.850287 -0.626012 -0.279688 C -2.981326 -0.117293 -0.076435 O -3.293442 0.986056 0.382010 C 1.949628 1.152773 -0.280920 C 3.125795 1.043493 -1.035210 C 3.741738 2.197570 -1.513748 C 3.141266 3.447922 -1.333400 C 1.915418 3.572498 -0.681478 C 1.347794 2.422396 -0.139973 N 0.036797 2.237192 0.345464 C -0.637488 3.038126 1.113905 C -0.078112 4.293453 1.706696 O 0.745485 -1.781303 -0.325351 C 1.765263 -1.981105 0.361204 O 2.454456 -1.123562 0.980999 O -1.873245 2.796438 1.453276 C 2.287209 -3.436031 0.459119 F 3.477867 -3.530968 -0.163047 F 2.459473 -3.787977 1.743917 F 1.450055 -4.308798 -0.106754 C -4.139115 -1.072337 -0.495792 F -4.091975 -1.316585 -1.823671 F -4.040016 -2.259045 0.138257 F -5.349078 -0.564708 -0.220391 H -0.512308 4.429325 2.696865 H 1.006775 4.262648 1.774695 H -0.371606 5.148896 1.092474 H 2.056387 0.019817 0.589913 H 3.588930 0.077227 -1.194472 H 3.618307 4.332950 -1.737016 H 1.409464 4.527347 -0.640190 H 4.686655 2.125712 -2.038532 H -2.303939 2.008569 0.979371 38 ./TS_N/4_OMe1/ , CPCM DCM, Etot = -1735.69715149 Hartree, Zero point correction = 0.238357 Hartree Pd 0.249272 -0.173778 0.007515 O 2.267537 0.335703 -0.318347 C 3.292179 -0.392091 -0.326353 O 3.440109 -1.571006 0.010888 C -1.386734 -2.107380 0.247645 C -1.776842 -0.760124 0.123575 C -2.985711 -0.445570 -0.515306 C -3.839184 -1.481602 -0.899276 C -3.441487 -2.822217 -0.738859 C -2.203746 -3.145072 -0.207405 N -0.014522 -2.154364 0.563248 C 0.608408 -3.065352 1.245339 C -0.079541 -4.190335 1.953153 O -5.071025 -1.299825 -1.438747 O -0.086848 1.906371 -0.195490 C -0.970381 2.307312 0.583783 O -1.730764 1.606909 1.310949 C -1.197680 3.835932 0.685241 F -1.060812 4.242720 1.958958 F -0.335303 4.521552 -0.069024 F -2.445269 4.141061 0.281809 O 1.906737 -3.060282 1.388585 C 4.544810 0.359220 -0.869371 F 4.754433 1.507221 -0.193015 F 5.663274 -0.374925 -0.778907 F 4.372568 0.680695 -2.170752 H 0.460447 -4.398322 2.876707 H -1.118794 -3.955820 2.172036 H -0.040554 -5.090522 1.333811 H -1.587120 0.406171 0.945100 H -3.278291 0.587152 -0.640139 H -4.115505 -3.600552 -1.074723 H -1.875448 -4.175351 -0.188193 H 2.394236 -2.383111 0.812470 C -5.505939 0.037435 -1.702373 H -6.491763 -0.056512 -2.151264 H -5.577547 0.614833 -0.776718 H -4.829427 0.537571 -2.400580 37 ./TS_O/3_CH3/ , CPCM DCM, Etot = -1660.48359713 Hartree, Zero point correction = 0.233844 Hartree C -2.618483 -1.399232 0.414321 C -1.955662 -0.310079 -0.196143 C -2.717367 0.465289 -1.107446 C -4.063558 0.240228 -1.311455 C -4.725559 -0.788971 -0.619952 C -3.985666 -1.604843 0.234634 Pd 0.098682 -0.406803 -0.433300 O 2.166058 -0.600957 -0.867314 C 3.000358 -0.583909 0.093416 O 2.824451 -0.437133 1.294540 C -6.199168 -1.008401 -0.810514 N -1.928824 -2.340367 1.210156 C -0.706960 -2.845744 0.959477 C -0.241022 -4.000832 1.790461 O 0.048615 -2.408400 0.060080 O 0.269058 1.703115 -0.524309 C -0.341230 2.293091 0.393374 O -1.178745 1.806436 1.193819 C -0.079964 3.813847 0.536898 F -1.139207 4.496605 0.056143 F 0.080098 4.150886 1.825955 F 1.005939 4.204508 -0.136567 C 4.457362 -0.796321 -0.427137 F 4.805207 0.152083 -1.327063 F 5.366919 -0.758883 0.561519 F 4.585385 -1.995941 -1.042053 H -4.619504 0.869191 -1.996956 H 0.107636 -4.790289 1.123279 H 0.610546 -3.671075 2.390116 H -1.017681 -4.390199 2.446565 H -2.481804 -2.833755 1.898642 H -1.497504 0.619839 0.667835 H -4.469531 -2.437723 0.732556 H -2.234689 1.292677 -1.614422 H -6.455440 -1.023112 -1.872549 H -6.529042 -1.942982 -0.356458 H -6.763650 -0.189612 -0.353418 34 ./TS_O/3_Cl/ , CPCM DCM, Etot = -2080.77256153 Hartree, Zero point correction = 0.196923 Hartree C -2.419712 -1.269299 0.516192 C -1.757903 -0.182818 -0.097974 C -2.519932 0.617600 -0.980461 C -3.875067 0.420991 -1.174055 C -4.499785 -0.614299 -0.477415 C -3.790666 -1.466714 0.357589 Pd 0.293280 -0.326958 -0.384422 O 2.310079 -0.588061 -0.874727 C 3.156273 -0.739946 0.066091 O 3.005942 -0.719062 1.278205 Cl -6.215318 -0.869575 -0.682407 N -1.725882 -2.224498 1.290575 C -0.524403 -2.753100 0.991758 C -0.054240 -3.927280 1.791049 O 0.205869 -2.319157 0.070512 O 0.532072 1.744969 -0.520822 C -0.026202 2.365000 0.412085 O -0.839191 1.904755 1.250797 C 0.271784 3.881530 0.514941 F -0.778513 4.574453 0.030161 F 0.456137 4.245921 1.792358 F 1.357111 4.228743 -0.182341 C 4.583739 -1.008285 -0.506584 F 4.950985 -0.068305 -1.404949 F 5.523403 -1.031056 0.453427 F 4.627845 -2.205651 -1.139034 H -4.444518 1.060580 -1.834272 H 0.236111 -4.721557 1.101780 H 0.836232 -3.627726 2.348351 H -0.809566 -4.297594 2.482067 H -2.264171 -2.710000 1.996216 H -1.191659 0.715981 0.740985 H -4.288817 -2.296252 0.841997 H -2.037105 1.446125 -1.484423 34 ./TS_O/3_F/ , CPCM DCM, Etot = -1720.41616814 Hartree, Zero point correction = 0.198257 Hartree C -1.981472 -0.288953 -0.183126 C -2.728524 0.507313 -1.084624 C -4.076023 0.298988 -1.314242 C -4.690567 -0.744738 -0.632476 C -4.010568 -1.597423 0.218268 C -2.646467 -1.386473 0.411278 F -6.006495 -0.957260 -0.824592 N -1.961953 -2.335342 1.200023 C -0.741478 -2.842741 0.940977 O 0.014275 -2.394581 0.048190 Pd 0.076161 -0.401355 -0.417472 O 0.282102 1.678154 -0.528253 C -0.306564 2.279818 0.397506 C -0.024322 3.797032 0.530867 C -0.281334 -4.012033 1.753696 O 2.111606 -0.621090 -0.858758 C 2.951632 -0.597626 0.098984 C 4.403712 -0.822849 -0.428347 O 2.780687 -0.435717 1.297797 O -1.137474 1.801532 1.208660 H -4.649052 0.926609 -1.983391 F 5.316540 -0.789753 0.556764 F 4.519294 -2.024196 -1.041095 F 4.753151 0.121661 -1.331261 H 0.061095 -4.793319 1.073745 H 0.573721 -3.695832 2.355690 H -1.059007 -4.406147 2.405617 H -2.516072 -2.835165 1.882979 H -1.466342 0.618619 0.680749 H -4.528328 -2.430238 0.676452 F 0.141876 4.139185 1.817112 F 1.065768 4.166930 -0.146919 F -1.075090 4.489623 0.046702 H -2.238869 1.341251 -1.572385 38 ./TS_O/3_OMe/ , CPCM DCM, Etot = -1735.72582088 Hartree, Zero point correction = 0.239787 Hartree C -1.730734 -0.118833 -0.235687 C -2.443112 0.730126 -1.130609 C -3.805741 0.656544 -1.287736 C -4.536268 -0.305579 -0.562091 C -3.871214 -1.214881 0.265422 C -2.485425 -1.143766 0.384807 O -5.865510 -0.291707 -0.743124 C -6.681888 -1.225029 -0.017081 N -1.871155 -2.162099 1.142601 C -0.698656 -2.762136 0.867808 O 0.086765 -2.367322 -0.027063 Pd 0.291517 -0.376974 -0.475065 O 0.618093 1.716445 -0.538827 C 0.048706 2.350798 0.371801 C 0.426806 3.843861 0.532311 C -0.333148 -3.975802 1.660209 O 2.358403 -0.705211 -0.866753 C 3.148459 -0.800124 0.123949 C 4.607195 -1.089881 -0.350250 O 2.934693 -0.705195 1.324475 O -0.835518 1.934639 1.166030 H -4.337426 1.336557 -1.941558 F 5.479505 -1.164278 0.671189 F 4.681371 -2.266188 -1.019903 F 5.059323 -0.128340 -1.189151 H -0.097437 -4.786750 0.968065 H 0.570976 -3.754273 2.233265 H -1.127552 -4.287825 2.337030 H -2.459251 -2.629780 1.823002 H -1.247878 0.805541 0.656505 H -4.407631 -2.003837 0.774249 F 0.657116 4.140677 1.821423 F 1.513306 4.170372 -0.173181 F -0.595657 4.614733 0.105785 H -1.897710 1.506315 -1.655586 H -7.707356 -0.989847 -0.293459 H -6.448644 -2.252350 -0.307328 H -6.551759 -1.096025 1.060124 34 ./TS_O/4_Br/ , CPCM DCM, Etot = -4194.69263106 Hartree, Zero point correction = 0.196408 Hartree C -1.624019 -2.072662 0.915692 C -1.330232 -0.827351 0.321881 C -2.371527 -0.161099 -0.362421 C -3.652379 -0.680908 -0.374750 C -3.945743 -1.875341 0.285668 C -2.928771 -2.569752 0.924144 Pd 0.635082 -0.463658 -0.265953 O 2.549428 -0.217662 -1.059910 C 3.510483 -0.058694 -0.236717 O 3.501607 0.000575 0.982978 Br -5.048536 0.253986 -1.287947 N -0.621892 -2.878930 1.497826 C 0.614129 -3.079078 1.007290 C 1.459324 -4.141884 1.635850 O 1.083175 -2.432306 0.040725 O 0.378294 1.611848 -0.260351 C -0.129679 2.023263 0.808178 O -0.654673 1.331174 1.713442 C -0.165423 3.557145 1.019597 F -1.426806 4.000917 0.850474 F 0.223164 3.872750 2.264504 F 0.622915 4.203541 0.156541 C 4.875083 0.052224 -0.985811 F 4.849334 1.013211 -1.935005 F 5.890456 0.338802 -0.154573 F 5.178950 -1.114011 -1.603859 H 1.823403 -4.804972 0.849684 H 2.326567 -3.663133 2.096148 H 0.922356 -4.720379 2.385564 H -0.923071 -3.517490 2.222379 H -0.814898 0.116831 1.138171 H -2.170223 0.789145 -0.839355 H -4.952422 -2.271021 0.285746 H -3.145754 -3.518804 1.399462 37 ./TS_O/4_CH3/ , CPCM DCM, Etot = -1660.48224908 Hartree, Zero point correction = 0.233536 Hartree C -2.835406 -0.157271 -0.909878 C -4.118953 -0.656386 -1.085541 C -4.457031 -1.834653 -0.400622 C -3.534247 -2.507886 0.385823 C -2.237417 -2.009114 0.519889 C -1.879022 -0.782096 -0.075400 C -5.124629 0.038375 -1.964538 N -1.307951 -2.792782 1.240383 C -0.023471 -2.995226 0.901478 C 0.750158 -4.035181 1.650100 Pd 0.133021 -0.400341 -0.392532 O 2.153998 -0.121098 -0.889445 C 3.021352 -0.147837 0.042777 O 2.883524 -0.262378 1.251673 O 0.549715 -2.368131 -0.022137 O -0.163673 1.675515 -0.443175 C -0.834540 2.095462 0.525292 O -1.477283 1.411094 1.359464 C -0.936743 3.632229 0.687381 C 4.465210 -0.005928 -0.534874 F 5.405099 -0.019312 0.425508 F 4.752667 -1.015707 -1.389490 F 4.610231 1.151108 -1.220728 H 1.203918 -4.716233 0.928532 H 1.557589 -3.538622 2.192840 H 0.134133 -4.598334 2.349004 H -1.688753 -3.411896 1.943891 H -1.535548 0.196028 0.799641 H -2.566935 0.777034 -1.390210 H -5.456027 -2.243547 -0.503470 H -4.704775 0.942805 -2.406232 H -5.449847 -0.618762 -2.775979 H -6.014948 0.317115 -1.394423 H -3.806697 -3.441872 0.863290 F -0.794503 3.988180 1.972897 F -0.013553 4.277179 -0.031643 F -2.152968 4.042387 0.272850 34 ./TS_O/4_Cl/ , CPCM DCM, Etot = -2080.77189024 Hartree, Zero point correction = 0.197080 Hartree C -1.709048 -0.791527 0.096515 C -2.700310 -0.169552 -0.693732 C -3.962573 -0.721430 -0.803072 C -4.285449 -1.905191 -0.138186 C -3.312974 -2.558468 0.603710 C -2.024048 -2.029312 0.695011 Cl -5.184324 0.080798 -1.772222 N -1.055440 -2.796232 1.379134 C 0.218275 -2.982266 0.989275 O 0.746679 -2.346727 0.045793 Pd 0.290115 -0.389313 -0.320147 O -0.015521 1.678131 -0.381218 C -0.632893 2.099242 0.623579 C -0.717915 3.635576 0.800513 C 1.033383 -4.013889 1.703396 O 2.258790 -0.116207 -0.957574 C 3.175891 -0.093729 -0.071876 C 4.588426 -0.020722 -0.731908 O 3.098326 -0.139751 1.145864 O -1.223519 1.413526 1.492638 F 5.561466 0.197842 0.168276 F 4.877791 -1.186219 -1.360094 F 4.667124 0.961236 -1.655205 H 1.464361 -4.688159 0.961736 H 1.857132 -3.508348 2.212309 H 0.453997 -4.585358 2.426351 H -1.399770 -3.421101 2.096399 H -1.295220 0.182773 0.934043 H -2.483253 0.773840 -1.177583 H -5.280610 -2.321837 -0.217453 H -3.548294 -3.501757 1.081335 F 0.059841 4.287774 -0.067511 F -1.988650 4.040920 0.613359 F -0.348091 3.984472 2.043410 38 ./TS_O/4_OMe/ , CPCM DCM, Etot = -1735.71376616 Hartree, Zero point correction = 0.238959 Hartree C -1.697965 -0.898297 0.072147 C -2.709020 -0.277517 -0.699062 C -3.974470 -0.839158 -0.810186 C -4.246839 -2.049366 -0.149812 C -3.258993 -2.698458 0.565538 C -1.975086 -2.149762 0.652907 O -5.003374 -0.298826 -1.507306 C -4.780271 0.940618 -2.187899 N -0.982558 -2.912646 1.309643 C 0.291756 -3.051218 0.911818 O 0.793991 -2.382274 -0.025366 Pd 0.280482 -0.429491 -0.337440 O -0.106016 1.633022 -0.331336 C -0.727647 2.000829 0.690229 C -0.868002 3.526803 0.914270 C 1.146943 -4.066426 1.603465 O 2.252188 -0.060159 -0.954620 C 3.160659 -0.000869 -0.064119 C 4.570188 0.180488 -0.710409 O 3.082153 -0.082393 1.152732 O -1.287368 1.269600 1.544031 F 5.518755 0.459380 0.199925 F 4.948547 -0.954673 -1.347833 F 4.587168 1.175127 -1.623825 H 1.603873 -4.706463 0.847174 H 1.950625 -3.542087 2.125400 H 0.590211 -4.676688 2.312621 H -1.303141 -3.551951 2.025034 H -1.329058 0.064321 0.953586 H -2.491512 0.677395 -1.155972 H -5.239633 -2.474621 -0.226828 H -3.472445 -3.653329 1.031000 F -0.533407 3.851102 2.173515 F -0.098541 4.232182 0.080761 F -2.149326 3.894695 0.715155 H -5.718795 1.177912 -2.682599 H -4.526651 1.733882 -1.479581 H -3.986599 0.838680 -2.932798 34 ./TS_O/H/ , CPCM DCM, Etot = -1621.14810816 Hartree, Zero point correction = 0.206496 Hartree C -2.140676 -0.551381 -0.286119 C -2.948152 0.186320 -1.183054 C -4.264845 -0.162496 -1.433043 C -4.813776 -1.275077 -0.790005 C -4.036921 -2.053946 0.058152 C -2.700399 -1.718639 0.279090 N -1.935689 -2.609429 1.065524 C -0.665155 -2.980356 0.830331 O 0.060337 -2.438472 -0.037699 Pd -0.075651 -0.442882 -0.461641 O -0.080436 1.648870 -0.551360 C -0.749508 2.169391 0.369097 C -0.643843 3.706784 0.522753 C -0.100008 -4.109146 1.634562 O 1.986501 -0.437562 -0.840864 C 2.780209 -0.336485 0.150339 C 4.268459 -0.396260 -0.317408 O 2.544366 -0.213816 1.343028 O -1.534416 1.590135 1.159581 F 5.131196 -0.238924 0.700400 F 4.547322 -1.587386 -0.897991 F 4.542247 0.565623 -1.227505 H 0.321752 -4.846345 0.949757 H 0.715464 -3.719283 2.247906 H -0.841684 -4.584080 2.274590 H -2.449642 -3.174981 1.728298 H -1.720934 0.381776 0.602431 H -2.536262 1.076004 -1.644430 H -5.846661 -1.549909 -0.965500 H -4.453003 -2.942724 0.517793 F -1.769022 4.280246 0.050129 F -0.514017 4.048406 1.813617 F 0.393993 4.209988 -0.151451 H -4.867839 0.431060 -2.108477