%nproc=8 %Mem=24000MB #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) Title Card Required 0 1 C -3.59047100 -0.33423900 -0.04110300 C -2.25974000 -0.76568400 -0.19718200 C -1.22522500 0.15336200 -0.36713100 C -1.49224900 1.52527800 -0.37001400 C -2.80572700 1.97217200 -0.20492800 C -3.84597500 1.05194700 -0.05148500 H -2.04966800 -1.82757000 -0.18102500 H -0.20720000 -0.20776300 -0.48702500 H -0.69059200 2.24782100 -0.49737600 H -3.02139400 3.03569100 -0.20631800 N -4.63701300 -1.25957700 0.15558600 H -5.44055000 -0.92055700 0.67286200 C -4.75392900 -2.51971500 -0.38171200 C -6.02378900 -3.25787900 -0.00921300 H -5.75077800 -4.19649000 0.48593100 H -6.68953800 -2.68970600 0.64766200 H -6.56197600 -3.51245100 -0.92915000 O -3.90307800 -3.02739900 -1.11541000 I -5.83745300 1.82612900 0.15583300 -C -H -N -O 6-311++G** **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657