%chk=Dec-TS-Solv.chk %nprocshared=4 %mem=6GB #p scrf=(solvent=1-hexanol) b97d3/gen pseudo=read nosymm IC-p-solv -1 1 Al -5.56294300 2.73600100 4.61047300 O -4.40508000 2.62918500 3.06405100 O -5.10194300 4.30108700 5.45501600 N -6.66078900 4.32338700 3.02195500 O -7.28378500 2.44191600 5.13595500 O -5.72215100 0.31478300 2.66374200 C -6.07150600 5.05414600 5.96396500 C -6.97957400 5.74117700 5.11577800 C -8.04528500 6.47497000 5.64351300 C -8.22006900 6.52461000 7.02171500 C -7.34977800 5.88437100 7.89837900 C -6.28637900 5.16858100 7.35401800 C -6.72883500 5.68999500 3.62856800 H -8.75667300 6.96453600 4.98563000 H -7.50713000 5.90944900 8.97030000 C -8.43186200 3.08673700 5.10636900 C -9.26606600 3.17189100 6.24725000 C -10.47264300 3.86604000 6.25936000 C -10.88701300 4.48677700 5.08635500 C -10.11572700 4.43913700 3.93190000 C -8.89832600 3.75394200 3.94146200 H -11.05647300 3.93501600 7.16954100 H -10.44054000 4.95873600 3.03438700 C -8.01457300 3.78759700 2.72923700 C -3.78959800 3.83054900 2.76273000 C -2.58441700 4.24109700 3.34256600 C -2.01601200 5.47795200 3.04020300 C -2.69100300 6.31227900 2.15641500 C -3.93682300 5.98028900 1.63698900 C -4.49670900 4.74393000 1.97091800 H -1.06931300 5.76748700 3.47990000 H -4.48127300 6.67961300 1.01025900 C -5.93715100 4.41197400 1.71379900 C -6.42565800 -0.74778600 2.29043700 C -7.84003300 -0.81388300 2.39112400 C -8.59095400 -1.91013700 1.96601700 C -7.93143800 -3.00469600 1.42381000 C -6.54711100 -3.02392500 1.33186400 C -5.80807700 -1.92237700 1.77649500 H -1.95795400 -2.23750600 0.86748600 H -9.67070900 -1.89223500 2.06051400 H -6.03464200 -3.89512800 0.93270700 H -5.07640400 -1.00561700 -0.35654500 Al -4.16297200 1.03697400 1.95076300 H -1.97739500 -1.27212600 2.36754100 O -2.38900700 1.51469000 1.77292600 N -3.59782200 -0.91793800 1.11134400 O -4.81935800 1.64574500 0.31231900 H -7.86690600 2.78211800 2.32493800 C -1.43347400 1.12437400 0.95047200 C -1.21558700 -0.24562300 0.66148500 C -0.18650400 -0.67135900 -0.17937000 C 0.64562900 0.27323300 -0.76821000 C 0.44702500 1.63398100 -0.56557700 C -0.58772700 2.03696900 0.27749600 C -2.13972600 -1.23605700 1.28861200 H -0.04634800 -1.72975600 -0.38301200 H 1.06383400 2.37305300 -1.06362500 C -4.09420200 1.51385200 -0.79278200 C -3.80543900 2.58722300 -1.66359000 C -2.94602300 2.46569500 -2.75312900 C -2.38787200 1.21873400 -3.01662300 C -2.70047400 0.10460800 -2.24746900 C -3.55468400 0.24916500 -1.15225000 H -2.70988200 3.32987800 -3.36324500 H -2.25967400 -0.86022800 -2.47816300 C -3.98213900 -0.94529700 -0.34285000 H -3.58509000 -1.87048300 -0.78805800 H -5.75321700 6.15146200 3.44721100 H -7.48893700 6.28695900 3.09710800 H -8.49516100 4.40052500 1.94588600 C -4.31760100 -2.03095700 1.80995900 H -4.00720200 -2.98306300 1.35141400 H -3.96866900 -2.01449400 2.84357900 H -6.02302400 3.44899600 1.20519600 H -6.40621300 5.17894900 1.07625600 O -3.04475100 -0.70217800 4.18226900 C -2.15777500 -0.19852500 4.84662900 O -2.21901200 0.18549000 6.11153400 O -0.94182200 -0.02950800 4.28069400 C 0.18727500 0.56516600 5.00164200 C 0.88227300 -0.59963300 5.71492500 H 0.18614400 -1.09758100 6.39116200 C 1.06540800 1.23996300 3.94994600 H 0.45362000 1.96688900 3.40866900 H 1.84463700 1.79498000 4.48858000 O -4.64448000 1.41448500 5.33098100 C -3.47906800 0.01118000 6.88188200 C -4.79435600 0.30583900 6.13600500 H -3.34697700 0.78663000 7.64302800 C -3.49027500 -1.39483600 7.49813800 C -5.87898800 0.45646200 7.23303600 H -3.16028200 -2.11172800 6.73507200 H -2.76427000 -1.43681600 8.32107500 C -4.90864200 -1.77436100 7.99520000 H -6.85280400 0.32233400 6.75496900 H -5.85099300 1.49078000 7.58982500 C -5.69712600 -0.52455300 8.41814200 H -4.83187200 -2.49176000 8.82320600 H -6.67448500 -0.81060100 8.82799700 H -5.15589000 -0.02790000 9.23765700 C 1.70403700 0.23153400 2.98539400 H 0.91827500 -0.22525200 2.37290000 H 2.36973900 0.75802600 2.29035400 C 1.56828500 -1.56844500 4.76229600 H 0.75935900 -2.09288100 4.23008300 H 2.11866800 -2.32117600 5.33906300 C 2.47336300 -0.86057800 3.74219700 H 2.87805400 -1.60106700 3.03948500 H -5.04057400 -0.57156200 5.51775800 H -5.45483300 -2.28204400 7.18858000 H -0.19308500 1.27892000 5.73247100 H 3.32806000 -0.41896100 4.27297800 Cl 1.99032100 -0.27170400 -1.83476200 Cl -1.21743100 1.05448800 -4.37349200 Cl -4.54706600 4.18854500 -1.36673600 Cl -1.94534000 7.88890000 1.71460500 Cl -8.88714200 -4.41811100 0.84600500 Cl -5.18265600 4.30567600 8.47167300 Cl -8.73830600 2.41045200 7.77811100 Cl -12.43732900 5.40724600 5.08018300 Cl -9.64152000 7.40472700 7.69934400 Cl -1.78203600 3.23837000 4.56015100 Cl -8.76215100 0.52133300 3.11897700 Cl -0.87564600 3.78726200 0.45740200 Cl 2.15554500 0.14477700 6.90475200 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