! B3LYP D3BJ RIJCOSX PAL8 ! def2-TZVP def2/J def2-TZVP/C ! TightSCF DefGrid3 SmallPrint ! opt tightopt ! CPCM(CH2Cl2) %maxcore 3000 %SCF MaxIter 500 END %Geom MaxIter 500 END * xyz 0 1 *