%chk=benzylalcohol.chk %nprocshared=4 %mem=8000MB #p scrf=(solvent=water,SMD) opt freq nosymm bp86/genecp empiricaldispersion=gd3 Title Card Required 0 1 C -2.45874577 -1.33663364 0.00000000 C -1.06358577 -1.33663364 0.00000000 C -0.36604777 -0.12888264 0.00000000 C -1.06370177 1.07962636 -0.00119900 C -2.45852677 1.07954836 -0.00167800 C -3.15612777 -0.12865764 -0.00068200 H -3.00850477 -2.28895064 0.00045000 H -0.51407777 -2.28914664 0.00131500 H -0.51350177 2.03176936 -0.00125800 H -3.00864877 2.03182936 -0.00263100 H -4.25573177 -0.12847464 -0.00086200 C 1.17395197 -0.12877061 0.00088786 H 1.53119893 -0.11635483 -1.00763605 H 1.53039818 -1.00852503 0.49472818 O 1.65013692 1.03048688 0.68956048 H 2.60916616 1.00945479 0.72725092 -C -H -O 0 6-31g(d) ****