%chk=CAT-solv.chk %nprocshared=8 %mem=20GB #p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm Dimer-solv 0 1 O -5.44965300 1.44510600 1.92463000 C -6.15594000 0.30757500 2.05631900 C -7.56474900 0.32854100 2.05156000 C -8.32216100 -0.83421500 2.17919000 C -7.65700700 -2.05205200 2.30800800 C -6.26757000 -2.12516500 2.31938100 C -5.51522900 -0.94960800 2.20315400 H -1.39188900 -1.34137900 1.15969200 H -9.40504500 -0.78518900 2.16492100 H -5.77308300 -3.08623600 2.42958900 H -4.73513700 -1.12889500 -0.20946800 Al -3.96830100 1.51898500 0.95457300 H -1.69878500 -0.17525200 2.46655100 O -2.52904600 2.37435900 1.58695800 N -3.30011700 -0.38114900 1.12612900 O -4.09965400 1.57161500 -0.82654500 C -1.43589200 2.07838500 0.83960200 C -1.05214600 0.72814400 0.64290800 C 0.01051400 0.40628100 -0.20715100 C 0.68843200 1.42874100 -0.86233700 C 0.35389300 2.76883700 -0.67869000 C -0.70352200 3.07765000 0.17392900 C -1.80285400 -0.35124500 1.39005100 H 0.28535400 -0.62872500 -0.38319100 H 0.87802200 3.55617600 -1.20801500 C -3.28058500 0.85890900 -1.61978900 C -2.60512100 1.45265500 -2.70349300 C -1.73132900 0.73270700 -3.51664700 C -1.52665300 -0.61749700 -3.24310900 C -2.15240900 -1.24487800 -2.17051900 C -3.01789900 -0.50805500 -1.35718300 H -1.20948200 1.22458600 -4.32931300 H -1.95131000 -2.29115200 -1.95756300 C -3.64065100 -1.13435500 -0.14007700 H -3.31119400 -2.17534600 -0.02333800 C -4.01146600 -1.00043100 2.30843000 H -3.66799600 -2.03658400 2.42511200 H -3.68351200 -0.42985000 3.18695700 Cl 2.00110900 1.01300900 -2.00411100 Cl -1.18415800 4.77522200 0.37611900 Cl -2.82121500 3.19162100 -3.00243300 Cl -0.40139400 -1.55612100 -4.26944800 Cl -8.61601100 -3.55499200 2.45866800 Cl -8.40107100 1.88376200 1.85728300 C,H,O,N 0 6-311G** **** Al 0 S 2 1.00 0.9615000 -0.5021546 0.1819000 1.2342547 S 1 1.00 0.0657000 1.0000000 P 2 1.00 1.9280000 -0.0712584 0.2013000 1.0162966 P 1 1.00 0.0580000 1.0000000 **** Cl 0 S 2 1.00 2.2310000 -0.4900589 0.4720000 1.2542684 S 1 1.00 0.1631000 1.0000000 P 2 1.00 6.2960000 -0.0635641 0.6333000 1.0141355 P 1 1.00 0.1819000 1.0000000 **** AL 0 AL-ECP 2 10 d potential 5 1 304.7291926 -10.0000000 2 61.5299768 -63.8079837 2 13.9259006 -22.8972174 2 4.1463626 -8.0063232 2 1.3715443 -0.8829345 s-d potential 5 0 467.8437756 3.0000000 1 79.3992216 50.9705682 2 25.4035967 143.8716460 2 6.9954696 48.0055753 2 1.7860129 14.0114180 p-d potential 6 0 776.2717190 5.0000000 1 118.4992254 93.0595424 2 34.4107276 266.7686329 2 8.7859563 70.0725805 2 2.3406228 17.2290839 2 0.7398386 0.7105331 CL 0 CL-ECP 2 10 d potential 5 1 94.8130000 -10.0000000 2 165.6440000 66.2729170 2 30.8317000 -28.9685950 2 10.5841000 -12.8663370 2 3.7704000 -1.7102170 s-d potential 5 0 128.8391000 3.0000000 1 120.3786000 12.8528510 2 63.5622000 275.6723980 2 18.0695000 115.6777120 2 3.8142000 35.0606090 p-d potential 6 0 216.5263000 5.0000000 1 46.5723000 7.4794860 2 147.4685000 613.0320000 2 48.9869000 280.8006850 2 13.2096000 107.8788240 2 3.1831000 15.3439560