%nprocshared=24 %mem=120GB %chk=TS_4D_4Dp_guesspt14.chk #p opt=(ts,calcfc,noeigentest,maxstep=5) freq wb97xd/6-311g(d,p) scrf=(smd,solvent=toluene) TS guess for H transfer from Int4D to phenolate in ligand (Int4Dphen) -1 1 H 5.603672 1.746820 -0.101164 H 3.339484 0.820612 0.244784 H 2.531053 -0.610022 2.579213 C 5.481863 0.684622 0.084585 C 4.207138 0.168451 0.278439 C 1.893194 -1.263976 1.976595 H 2.560517 -1.792949 -1.453369 C 1.950991 -2.730937 2.407449 C 1.842127 -1.653673 -0.632109 C 6.596290 -0.148433 0.126912 C 4.034188 -1.197129 0.518971 C 2.646671 -1.766515 0.699146 H 7.589957 0.260186 -0.024888 O 1.273957 -0.404998 -0.747366 H 2.498735 -2.951288 3.329510 C 0.797678 -2.778444 -0.790248 H 0.033244 -2.460585 -1.493052 C 6.425637 -1.505784 0.367303 C 5.150818 -2.027640 0.564062 O 2.692051 -3.108993 1.240172 H -0.424283 -1.248687 1.294058 H 0.331279 -3.095411 0.138147 H 7.286878 -2.165267 0.403349 H 5.008433 -3.083936 0.757756 H 0.966075 -3.213625 2.444473 O 0.638104 -0.693702 1.859709 Br 1.539563 -4.423787 -1.577536 H 0.888666 1.335366 -2.312079 H -0.373514 2.384138 -2.995435 H -0.463142 -0.408262 -2.311750 H -1.762543 0.572253 -3.019320 C 0.108703 2.058751 -2.062930 H 0.135963 4.608000 -2.925537 C -1.360671 0.168780 -2.079540 C 0.661707 4.508571 -1.977886 H -3.735101 -0.593474 -3.126993 C 0.715581 3.252698 -1.372949 H -5.631691 -2.338582 -3.421119 C -3.568487 -1.041348 -2.150241 C 1.260120 5.627006 -1.413113 C -2.401863 -0.735723 -1.463493 N -0.889066 1.305851 -1.245020 C 1.382740 3.096338 -0.141962 C -5.816025 -2.169001 -2.356377 H -2.623425 2.397970 -1.774208 C -4.536245 -1.888301 -1.611893 C -2.201510 -1.299994 -0.197707 C -2.017209 2.208494 -0.877339 Al 0.244513 0.578901 0.428916 C 1.925135 5.454517 -0.195523 O -1.092677 -0.934921 0.457617 H -6.515047 -1.329293 -2.274355 H -1.561870 3.154320 -0.576680 H -6.318784 -3.054568 -1.959807 C -4.303087 -2.427088 -0.350940 C -3.147592 -2.147618 0.375232 H -4.723826 1.702390 -0.819640 C -2.869380 1.700937 0.251526 C -4.239493 1.498375 0.132853 H -5.049402 -3.080693 0.093708 H -2.094776 -3.448139 1.739142 O -0.900951 1.536244 1.539513 C -2.903998 -2.709146 1.746136 C -2.209863 1.402733 1.453850 H -6.883226 1.206299 0.168079 C -4.990431 0.992348 1.187259 H -2.619479 -1.917451 2.444546 H -3.799462 -3.199474 2.133809 C -6.456314 0.680835 1.026810 H -6.616769 -0.391618 0.865223 C -2.959620 0.910394 2.540675 C -4.324648 0.711495 2.383447 H -1.344353 -0.044455 3.574268 C -2.228771 0.557735 3.804375 H -7.032146 0.967746 1.912462 H -4.890879 0.298519 3.216749 H -1.860022 1.454509 4.313905 H -2.872153 0.010044 4.499083 H 2.180357 7.420740 -2.205541 H 0.716916 6.917189 -3.055527 C 1.186157 6.981965 -2.070245 O 1.466976 1.935318 0.469037 C 1.994210 4.227815 0.446002 H 0.598920 7.687910 -1.472542 H 2.397582 6.316011 0.273059 H 3.473330 3.292634 1.703830 C 2.687250 4.051190 1.766390 H 3.134132 4.988287 2.109262 H 1.983169 3.700344 2.527004