%chk=Int3-solv.chk %nprocshared=8 %mem=22GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm IC-p-solv -1 1 Al -5.39554600 2.91586900 4.77200500 O -4.10339800 2.71790000 3.35150900 O -5.09484200 4.57037600 5.49273600 N -6.34155300 4.39828400 2.88969400 O -7.16266700 2.56847000 5.00208500 O -5.54617200 0.49058000 2.72733400 C -6.15961800 5.29581100 5.83246900 C -6.97573900 5.90079400 4.84071400 C -8.12933100 6.60817600 5.19098000 C -8.48446800 6.71041100 6.53060200 C -7.71439900 6.14618700 7.54217200 C -6.56101600 5.45552500 7.17624000 C -6.54554400 5.78650700 3.39749800 H -8.76830000 7.03149100 4.42218700 H -8.01229300 6.20933900 8.58224200 C -8.31420000 3.17496300 4.79712600 C -9.28590400 3.28092700 5.81868000 C -10.50855900 3.92389800 5.64344600 C -10.79009400 4.46701800 4.39489600 C -9.87565300 4.39701500 3.35036500 C -8.64687000 3.76419700 3.54950100 H -11.20644700 4.01245600 6.46778400 H -10.10323400 4.85615900 2.39207700 C -7.61150900 3.75967200 2.46317700 C -3.45209400 3.89857500 3.04774400 C -2.29907500 4.31050200 3.72130600 C -1.67242500 5.52107800 3.43081500 C -2.23649000 6.32536600 2.44747800 C -3.42676100 5.98921300 1.81186100 C -4.05035300 4.78185000 2.13834200 H -0.76772700 5.81194700 3.95074600 H -3.88275700 6.66679000 1.09653700 C -5.44574000 4.44597800 1.69864700 C -6.04457300 -0.70467200 2.96128600 C -7.42553100 -0.88477200 3.27487500 C -7.97404600 -2.09466300 3.68777400 C -7.15440600 -3.21800100 3.71129300 C -5.84555300 -3.14813300 3.26237600 C -5.29705900 -1.91833700 2.87185000 H -1.96375900 -2.08325800 0.52372600 H -9.02160300 -2.15145000 3.96127300 H -5.24093600 -4.05043500 3.21125300 H -5.37406900 -0.84131800 0.52087000 Al -3.78018300 1.06178300 2.31777400 H -1.55377000 -1.30239200 2.06536300 O -1.97016800 1.52769200 2.04106200 N -3.48142800 -0.89327900 1.41687200 O -4.28609300 1.75797700 0.63887600 H -7.35959600 2.73354900 2.17335000 C -1.24125400 1.23670800 0.98917200 C -1.28904400 -0.05096900 0.38240900 C -0.56760000 -0.34576100 -0.77689000 C 0.25197600 0.62613800 -1.33709400 C 0.38899300 1.88161500 -0.75292000 C -0.34255100 2.16007900 0.39865300 C -2.03649700 -1.14417400 1.09423800 H -0.65452200 -1.32236800 -1.24432700 H 1.03325700 2.63783400 -1.18697500 C -3.96046600 1.33555300 -0.56172400 C -3.54853300 2.21323800 -1.59384100 C -3.17508300 1.77469800 -2.86168200 C -3.22404700 0.40988200 -3.13094900 C -3.61499400 -0.50586500 -2.16099800 C -3.97357500 -0.04760400 -0.89237000 H -2.84094900 2.48336100 -3.61088900 H -3.61635800 -1.57012000 -2.38203200 C -4.34580800 -1.01491800 0.19013000 H -4.27582900 -2.04846100 -0.18261800 H -5.57751700 6.29007500 3.30371500 H -7.26313400 6.31773900 2.74830600 H -8.01507400 4.27864700 1.57442800 C -3.87607300 -1.97119500 2.36990900 H -3.72182200 -2.94032400 1.86639200 H -3.17277400 -1.93121800 3.20483300 H -5.45632600 3.46547600 1.21830600 H -5.81299200 5.18895600 0.97052500 O -3.26117900 0.18416000 4.02837100 C -2.31637900 0.02775100 4.80436600 O -2.42784400 -0.12039400 6.09735600 O -1.08927500 -0.07281500 4.30386400 C 0.09531700 -0.40354700 5.12256500 C 0.88875200 -1.31113100 4.17366600 H 0.28266900 -2.16814200 3.87461400 C 0.82750600 0.88572500 5.48035700 H 0.15337400 1.51954900 6.06438400 H 1.66510300 0.61409000 6.13681200 O -4.66025500 1.73591000 5.88887800 C -3.77680200 -0.34102900 6.74087100 C -4.97788500 0.41902800 6.15785500 H -3.56607000 0.05513300 7.73847200 C -4.03015100 -1.85628100 6.75249400 C -6.10822200 0.28758700 7.21705800 H -3.73432600 -2.26663300 5.77746500 H -3.39118500 -2.32836200 7.51049100 C -5.52417900 -2.17698000 7.00489700 H -7.04466200 0.52357400 6.70628700 H -5.94830000 1.08016100 7.95733900 C -6.17126900 -1.10433200 7.89293100 H -5.61493100 -3.17499800 7.45283400 H -7.21158100 -1.37453800 8.11505900 H -5.64612400 -1.08277400 8.86055900 C 1.33945500 1.61847600 4.23033200 H 0.48515600 1.96314200 3.63859800 H 1.89311300 2.51486900 4.53598500 C 1.47997900 -0.57396300 2.98029400 H 0.62770100 -0.29855900 2.34043800 H 2.11032100 -1.25010900 2.39223500 C 2.22662400 0.70846100 3.36879900 H 2.52718100 1.23446200 2.45449000 H -5.30087700 -0.11671800 5.25542600 H -6.05263700 -2.21696700 6.04593700 H -0.24241900 -0.94694400 6.00690700 H 3.14616200 0.44678600 3.91264000 Cl 1.14428700 0.26327400 -2.85867700 Cl -2.73700800 -0.18123100 -4.76150600 Cl -3.43536200 3.96214400 -1.23765900 Cl -1.41333000 7.86639600 2.01540800 Cl -7.81315400 -4.78686000 4.30239400 Cl -5.58825100 4.68621300 8.46549100 Cl -8.92306200 2.60888200 7.43748200 Cl -12.36185800 5.31413900 4.13847400 Cl -10.01584400 7.55576700 6.97466400 Cl -1.63864500 3.32232900 5.04168200 Cl -8.55953600 0.47438300 3.09214000 Cl -0.14267000 3.77048600 1.14209100 I 2.48653300 -2.33576100 5.38471000 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 **** 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 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 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