%chk=rs_Ts_nobenzoicacid_b97d2.chk %nproc=4 %mem=8000MB #p b97d/6-31g(d) opt(calcfc,ts,noeigen) Title Card Required 0 1 C -2.73413800 -2.06914600 -2.04208000 C -4.19797500 -1.52873400 -1.98597000 C -4.45574000 -0.89850800 -0.63991800 C -4.56873000 -1.78789000 0.43814700 C -0.76483100 -3.16623500 -0.94823100 C -4.35173900 1.05357000 0.89403900 C -4.00964300 2.52894700 0.63069100 C -4.48246800 2.74818100 -0.81801600 C -4.07421400 1.42759800 -1.51601700 H -0.26113400 -2.19138100 -1.02327200 H -2.64906500 -2.69760500 -2.94005600 H -2.04076700 -1.22808700 -2.14764200 H -4.35015500 -0.83136100 -2.82075100 H -4.87973600 -2.37872000 -2.11377900 H -4.95534500 -2.77802200 0.20707000 H -4.76148500 -1.42273200 1.44556600 H -4.72446900 1.20910400 -2.37189500 H -5.57813900 2.85612800 -0.85923500 H -4.01957800 3.61458300 -1.30681300 H -4.49905500 3.19892900 1.35051200 H -2.92562000 2.68165300 0.69795000 H -5.37870900 0.92521500 1.27869700 H -3.64534700 0.56076300 1.57133900 C -2.29998500 -2.90761800 -0.82068500 C -3.02871100 -4.26530800 -0.78271400 C -2.48393500 -2.13154900 0.54049200 C -2.77922200 -5.12195900 0.45544400 C -2.43682900 -2.99637300 1.81328400 C -3.17604200 -4.34084200 1.73302500 H -3.34879800 -6.05612100 0.35506300 H -1.36423700 -3.17889400 2.00368400 H -4.26615300 -4.18414400 1.74076500 O -1.92966100 -0.97963500 0.62886400 O -3.79009900 -4.62667600 -1.67506600 H -1.70563900 -5.36838700 0.51593400 H -2.93262000 -4.94844000 2.61819800 H -2.80114100 -2.38453200 2.65151700 H -0.35929900 -3.69498200 -0.07539600 C -2.63378800 1.55911800 -2.07834900 O -2.45951800 2.22552300 -3.10024200 N -1.65121400 0.97866800 -1.32946300 C -1.16572900 5.26766800 -0.11942900 C -0.58849500 4.01976300 -0.29688000 C -0.36106800 3.15520200 0.81603800 C -0.73157700 3.61616800 2.13350200 C -1.30653600 4.91174800 2.28111600 C -1.52628500 5.72168800 1.17845200 H -1.34396000 5.90691600 -0.98627300 H -0.32936300 3.67688700 -1.29767200 C 0.18026600 1.83251300 0.66378900 C -0.54234500 2.75167500 3.25078300 H -1.58028600 5.24896500 3.28387700 H -1.97629800 6.70858500 1.30341000 C -0.07135000 1.46423100 3.08097000 C 0.27678200 0.99898000 1.77967400 H -0.81604700 3.11070300 4.24564600 H 0.03054000 0.78353100 3.92369600 C 4.78845900 1.58114000 -1.73933900 C 3.85289100 1.18481000 -2.68092900 C 2.46957800 1.10511200 -2.34915100 C 2.04543300 1.42632200 -1.00626400 C 3.03723200 1.82017800 -0.05918200 C 4.37297400 1.90108900 -0.41903700 H 1.81812100 0.49227300 -4.32999400 H 5.84486500 1.63589600 -2.00692200 H 4.16258500 0.92878300 -3.69665500 C 1.49075400 0.73571900 -3.31671200 C 0.64727900 1.37988700 -0.68266200 H 2.72820700 2.06392400 0.95703000 H 5.11478700 2.20621300 0.32102200 C -0.27162300 1.02700500 -1.67005100 C 0.14935300 0.69775000 -2.98985400 H -0.60602600 0.44053300 -3.73006400 N 0.55485200 -0.38264900 1.53032700 C 3.10598700 -1.30671000 1.37853600 C 2.99200100 -1.54977600 -0.00004900 C 4.34592600 -1.07029700 1.98665000 C 4.13985700 -1.54476900 -0.79136300 H 2.01354300 -1.70765800 -0.44998800 C 5.50010300 -1.05562700 1.19410300 H 4.39709000 -0.88387600 3.05856400 C 5.37677800 -1.28696300 -0.18189900 H 4.08840000 -1.70046600 -1.86504100 H 6.48015000 -0.85622200 1.62220100 H -1.89890600 0.35320800 -0.53908700 H -0.29408400 -0.89007500 1.20134400 O 1.95268200 -0.77322400 3.70799000 O 1.04974600 -2.72377700 2.27975500 S 1.60679800 -1.35610300 2.39531400 N -4.26782100 0.41944700 -0.45097200 H -0.54997000 -3.75053700 -1.85650500 C 6.64392217 -1.25722557 -1.05657685 H 7.17293968 -0.34272817 -0.88706292 H 7.27227867 -2.08514890 -0.80238979 H 6.36696612 -1.32313793 -2.08800833 --Link1-- %chk=rs_Ts_nobenzoicacid_b97d2.chk %nproc=4 %mem=8000MB #p b97d/6-31g(d) freq=noraman guess=read geom=check Title Card Required 0 1