%nproc=4 %Mem=7000MB %Chk=bh_alkyne #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 C 2.08019400 0.09265800 -0.00120600 C 3.15523000 -0.46618400 -0.00143700 H 4.10331800 -0.96131500 -0.00151400 C 0.80920700 0.75038700 -0.00102900 C 0.19762300 1.11760000 -1.21615900 C 0.15428300 1.03415500 1.21395000 C -1.04169600 1.75578000 -1.21093500 H 0.70018800 0.89984800 -2.15394800 C -1.08496400 1.67245200 1.20829300 H 0.62307100 0.75155900 2.15191000 C -1.68605000 2.03445000 -0.00142000 H -1.50568200 2.03577900 -2.15277300 H -1.58298600 1.88719100 2.14991300 H -2.65205700 2.53194600 -0.00150400 C H 0 6-311++G** ****