%nproc=8 %Mem=8000MB %Chk=B9_naft_ext #p SCRF(SMD,Solvent=o-Xylene) B97D/gen nosymm # scf(maxcyc=400,XQC) gfinput gfprint pop=full opt freq 0 1 C -2.33149600 0.27479100 1.03038700 C -0.94531800 0.30697900 1.07206100 C -0.20213600 1.34951900 0.43735000 C -0.92687100 2.37933300 -0.26874000 C -2.35444000 2.31789400 -0.28360800 C -3.04378400 1.29440500 0.35019700 H -2.87304400 -0.53550400 1.52317200 H -0.41172800 -0.48529600 1.59608400 C 1.23546200 1.38938300 0.48984200 C -0.20989300 3.43471900 -0.93507900 H -2.91663100 3.09591800 -0.79900300 H -4.13547100 1.27481300 0.32410800 C 1.18712700 3.45472300 -0.87242200 C 1.91315700 2.42238000 -0.16501300 C 1.96387200 4.54610600 -1.54400400 C 2.84874800 4.26168100 -2.60468400 C 1.83936900 5.88141100 -1.10734600 C 3.59180700 5.28430100 -3.21081200 H 2.96089300 3.23100200 -2.94322000 C 2.58323900 6.90672700 -1.71159900 H 1.15828000 6.10776700 -0.28437900 C 3.46372600 6.61053800 -2.76482200 H 4.27290300 5.04476200 -4.03042300 H 2.47824200 7.93461500 -1.35695300 H 4.04588000 7.40653300 -3.23421800 C 3.41010000 2.48253000 -0.14669400 C 4.08673300 3.55354800 0.47234700 C 4.17082700 1.47510600 -0.77576600 C 5.48700800 3.61986100 0.45671000 H 3.50715900 4.34191800 0.95423500 C 5.57250100 1.54036500 -0.79487700 H 3.65255700 0.64306200 -1.25702300 C 6.23506200 2.61544800 -0.18022100 H 5.99408400 4.45836900 0.93902900 H 6.14547500 0.75488700 -1.29295200 H 7.32574500 2.67041700 -0.19738800 C -0.99809300 4.46732900 -1.72202400 H -1.59345500 5.11482100 -1.05462300 H -0.34744500 5.11267500 -2.32330000 H -1.70882900 3.97341100 -2.40517600 C 1.96462700 0.32876500 1.29537500 H 1.86037900 -0.66933300 0.83515700 H 3.03473000 0.54585100 1.38931300 H 1.54296800 0.25779600 2.31197300 C H 0 6-311++G** ****