%nprocshared=64 %mem=60GB %oldchk=Pip_Me-TS1_DZ.chk %chk=f_benzopiperidine_ts1-geom.chk # opt=(readfc,ts,modredundant,maxstep=6,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm guess=tcheck pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 Pip_Me-TS1 0 1 H 0.35951000 0.51817600 0.10577900 C 1.43422700 0.37557900 0.14531000 C 2.28564500 1.45670300 -0.04904900 C 1.95805000 -0.88879000 0.39694600 C 3.67769400 1.31634000 -0.00885800 H 1.85649200 2.43721200 -0.23437800 C 3.33494600 -1.06038900 0.44664500 H 1.29862800 -1.73543600 0.55235400 H 3.75367700 -2.04291900 0.63976400 B 4.64919600 2.57255800 -0.27000100 H 5.91963100 2.32851200 0.35352800 H 5.84362300 1.48454600 0.26360300 C 4.17430800 0.03093700 0.23994300 N 5.61072800 -0.10473800 0.27038100 C 6.14691200 -0.66146900 1.51897300 C 6.15747700 -0.77455300 -0.91906600 C 7.66486700 -0.51871900 1.54935600 H 5.68707000 -0.12047100 2.34929300 H 5.87065800 -1.72259700 1.61999100 C 7.67365400 -0.63343300 -0.95788100 H 5.69754500 -0.32069300 -1.79851900 H 5.87657500 -1.84018900 -0.91095000 C 8.30193900 -1.17606600 0.32538300 H 8.04808100 -0.96181100 2.47245300 H 7.92182500 0.54654400 1.57082800 H 8.06151900 -1.15990100 -1.83404400 H 7.92787400 0.42614200 -1.07712700 H 9.38257600 -1.01139900 0.32262700 H 8.14411500 -2.26092200 0.37403600 F 4.33960805 3.76836150 0.50833652 F 5.02119009 2.78610068 -1.66557254 X 10 F X 11 F X 12 F X 14 F