%nprocshared=12 %mem=20000MB #p wb97xd 6-31+g(d,p) opt=(calcfc,ts,noeigentest,maxstep=3) freq scrf=(smd,solvent=dichloromethane) nosymm TS2_B 0 1 C 3.222269000 0.926399000 0.804560000 C 1.875141000 1.072859000 1.134618000 C 0.870793000 0.793834000 0.190643000 C 1.246945000 0.396138000 -1.103925000 C 2.595946000 0.243635000 -1.432166000 C 3.587416000 0.502753000 -0.479477000 H 1.590804000 1.389628000 2.134692000 H 0.485961000 0.221510000 -1.857426000 H 4.636277000 0.387861000 -0.738343000 N -1.521220000 0.708217000 -0.250983000 H -0.894103000 -1.748363000 0.366216000 C -2.892507000 0.979049000 0.188682000 H -3.241873000 0.133941000 0.799923000 H -2.909738000 1.868456000 0.832556000 H -1.403967000 -0.465080000 -0.701315000 N -1.239800000 -1.781989000 -0.629100000 H 0.261712000 -0.966465000 2.256630000 C -2.472405000 -2.581343000 -0.770706000 H -2.851623000 -2.458121000 -1.792160000 H -3.217949000 -2.151300000 -0.092884000 C -0.542900000 0.956253000 0.582787000 H -0.731452000 1.556344000 1.471582000 O -0.613329000 -0.880342000 1.852576000 H -0.499354000 -2.132722000 -1.235219000 C -3.826401000 1.169574000 -1.006786000 H -3.752269000 0.290030000 -1.661867000 H -3.484634000 2.030793000 -1.597388000 C -2.271667000 -4.065771000 -0.456372000 H -1.507735000 -4.474919000 -1.133358000 H -1.874757000 -4.161549000 0.563543000 H 3.986978000 1.140207000 1.546029000 H 2.873968000 -0.066996000 -2.435568000 C -5.286610000 1.372742000 -0.587374000 H -5.615667000 0.507019000 0.004216000 H -5.354695000 2.244776000 0.077776000 C -3.563308000 -4.881854000 -0.586825000 H -3.963067000 -4.769202000 -1.604427000 H -4.321453000 -4.467392000 0.091887000 C -3.361767000 -6.369309000 -0.279084000 H -4.300115000 -6.927697000 -0.376651000 H -2.632137000 -6.819321000 -0.963817000 H -2.991317000 -6.513982000 0.743260000 C -6.229568000 1.564861000 -1.779217000 H -7.265758000 1.706424000 -1.450585000 H -5.944684000 2.443036000 -2.372091000 H -6.207455000 0.693744000 -2.446079000