%chk=Dec-TS-Solv.chk %nprocshared=4 %mem=3GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm IC-p-solv -1 1 Al -5.35742200 2.74018300 4.59379800 O -4.09163600 2.66722600 3.16053300 O -5.00734600 4.33652200 5.45632200 N -6.48496000 4.21303000 3.00170000 O -7.06510600 2.27607500 5.05236300 O -5.49726200 0.59823200 3.00732500 C -6.04633900 5.01631300 5.95404900 C -6.98931100 5.61236900 5.07757000 C -8.10296600 6.27636500 5.59696300 C -8.30134700 6.38048500 6.97712800 C -7.36166600 5.81136400 7.84593100 C -6.24690800 5.13624700 7.34394800 C -6.69509200 5.57004900 3.60315000 H -8.83675000 6.69268600 4.90704600 H -7.50847600 5.87840400 8.92443000 C -8.27967600 2.80511300 4.97083800 C -9.16397500 2.71632500 6.06602000 C -10.44901800 3.25075200 5.98871100 C -10.89270400 3.87953900 4.81817000 C -10.02013800 3.97268700 3.72988700 C -8.72726200 3.44530100 3.78796900 H -11.10750300 3.18779000 6.85502100 H -10.33831300 4.47802300 2.81665500 C -7.77699700 3.56830500 2.63443400 C -3.49860400 3.83828100 2.72979900 C -2.16570500 4.11262300 3.03156000 C -1.58035100 5.29096400 2.56245800 C -2.33070600 6.19624400 1.80262400 C -3.67587500 5.92314900 1.53282300 C -4.27587600 4.74431800 1.99346900 H -0.53722800 5.50251900 2.79358400 H -4.27630300 6.63120700 0.96146700 C -5.71366500 4.39425200 1.73783600 C -6.40481900 -0.34785500 2.72702700 C -7.75879800 -0.14785900 3.06331600 C -8.72501100 -1.09780400 2.73529800 C -8.37273500 -2.27561500 2.06504800 C -7.02765800 -2.49640700 1.75988000 C -6.03571100 -1.56488600 2.09605400 H -2.31630100 -2.36294700 0.66752500 H -9.76341500 -0.90816500 3.00452600 H -6.72619900 -3.41930100 1.26206500 H -5.38861100 -0.77453000 -0.17566300 Al -3.98142700 1.05378400 2.07103500 H -2.12697600 -1.53152900 2.23156800 O -2.20028400 1.36649900 1.85428100 N -3.77829300 -0.89856700 1.14127100 O -4.68979500 1.76652500 0.51593100 H -7.51907600 2.58085500 2.22990900 C -1.31259800 0.89721300 0.98992600 C -1.33337700 -0.45744100 0.57384500 C -0.36455100 -0.92510800 -0.31775100 C 0.63077400 -0.07912700 -0.81785700 C 0.63711300 1.26550700 -0.42501200 C -0.32170300 1.75175800 0.46288200 C -2.35305800 -1.38307800 1.17185500 H -0.40049200 -1.96956300 -0.63213600 H 1.39130900 1.94421100 -0.82309400 C -4.06611300 1.59628600 -0.65505900 C -3.65625300 2.69090600 -1.43843300 C -2.97605200 2.47924100 -2.63907800 C -2.69291100 1.18081900 -3.08216500 C -3.10261200 0.09084800 -2.30862400 C -3.78858800 0.28290500 -1.10742500 H -2.64430900 3.33627300 -3.22493300 H -2.87098000 -0.92510700 -2.62978200 C -4.29932100 -0.85653700 -0.27275300 H -4.07026600 -1.82369400 -0.74840900 H -5.75282000 6.10621000 3.43937400 H -7.48506400 6.09346700 3.03649100 H -8.25774900 4.14446500 1.82255100 C -4.58647700 -1.91233000 1.90435800 H -4.50293300 -2.88063600 1.38371600 H -4.10318000 -2.00609300 2.87927700 H -5.74941900 3.45219200 1.18305300 H -6.19548200 5.17569700 1.12278600 O -3.00467600 -0.51123400 4.05339100 C -2.13655200 -0.09501000 4.79951000 O -2.20476700 0.01805800 6.11878800 O -0.93598900 0.24071700 4.29021700 C 0.07406400 0.94400200 5.08933700 C 0.83723400 -0.13799400 5.86152000 H 0.15640500 -0.69215200 6.50581500 C 0.93658800 1.69178900 4.07267500 H 0.28170700 2.32925600 3.47117200 H 1.62202000 2.34283100 4.63116700 O -4.42832200 1.62139200 5.66911300 C -3.49360600 -0.26197400 6.79719200 C -4.73252800 0.35711700 6.12683900 H -3.32655900 0.26100400 7.74490600 C -3.65783700 -1.77340600 7.00909400 C -5.85275400 0.32157800 7.20791700 H -3.34094900 -2.29243600 6.09642000 H -2.99765400 -2.10484400 7.82282200 C -5.13405000 -2.12406400 7.32399700 H -6.80539500 0.43672400 6.68446400 H -5.72619700 1.21158600 7.83813700 C -5.82866300 -0.96984300 8.06680400 H -5.17786600 -3.05201400 7.91063100 H -6.84888900 -1.26370500 8.34888800 H -5.29073700 -0.78936100 9.01067100 C 1.72578500 0.73680800 3.16361900 H 1.02445800 0.19983800 2.51434200 H 2.37352500 1.31942300 2.49709300 C 1.67197300 -1.04097100 4.96407400 H 0.94482400 -1.63869500 4.39038700 H 2.25652200 -1.74227400 5.57078000 C 2.55673900 -0.26173500 3.98127700 H 3.06803500 -0.96793400 3.31360500 H -5.04217400 -0.29992700 5.30061800 H -5.67162200 -2.31705200 6.38621000 H -0.44201100 1.62319400 5.77179600 H 3.33582800 0.27052100 4.54599100 I 2.12742400 0.87113900 7.41474300 H -1.87548500 7.11448700 1.43537400 H -1.61314700 3.38829400 3.61799900 H -5.52053200 4.66490100 8.00298000 H -9.18419000 6.88345700 7.36784700 H -8.79792000 2.25097600 6.97781200 H -11.89448800 4.30155800 4.76013300 H -8.02385800 0.75447800 3.59833900 H -9.12761200 -3.01192400 1.79548400 H -3.84520100 3.69327100 -1.06040100 H -2.14412800 1.02052600 -4.00818300 H 1.37504400 -0.45692400 -1.51634000 H -0.34608500 2.79718300 0.76130800 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 **** 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 **** 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 I 0 I-ECP 3 46 f 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-f 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-f 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-f 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