%nprocshared=8 %mem=20000MB %chk=ts_ep_bAK.chk #p opt=(ts,calcfc,noeigentest) freq 6-311g(d,p) scrf=(smd,solvent=butanone) b97d3 TS for Epox <-> bAK -1 1 C -0.36123900 0.02256400 -1.20417600 C 0.59100100 -1.08530900 -0.87012000 O 1.51161100 -0.71750600 -1.82242700 C -0.17622200 1.52655800 -1.19685200 H -0.97892700 -0.27243400 -2.05266300 C 1.23569300 -1.35213200 0.53528600 C 1.37372900 -0.16901000 1.51390300 O 2.51786200 -1.92163400 0.23179900 H 0.63811700 -2.12211100 1.04614700 C 0.30436400 2.25325100 0.07448400 H -1.14892700 1.94523200 -1.48671400 H 0.50968000 1.75540400 -2.02507600 C 1.76144400 2.03169800 0.37719100 H 0.12084300 3.32599400 -0.07631600 H -0.33250300 1.93302700 0.90896000 C 2.23635700 0.94774000 1.00459600 H 0.36027200 0.18388500 1.74446900 H 1.80348600 -0.57311800 2.44361400 H 2.46403500 2.77201600 -0.01304100 H 3.31505800 0.82654600 1.11451300 H 2.67933800 -1.50989700 -0.65267300 H 0.06239800 -2.04219600 -1.11077100 Br -2.38626900 -0.29032500 0.32796300