%chk=LO-ts1a-cis-solv.chk %nprocshared=8 %mem=22GB #p scrf=(solvent=1-Hexanol) b97d3/gen pseudo=read nosymm LO-ts1a-cis-solv -1 1 N 1.49131800 12.06507600 0.28188300 O 3.41767600 10.22368400 1.19537700 O 0.33441700 9.85224200 1.57514000 O 1.85660900 12.22525500 3.06586500 C 2.79028300 12.66518500 -0.16195300 H 3.20807900 13.17682500 0.71340800 H 2.58376600 13.43669000 -0.92222400 C 3.76106700 11.65331600 -0.70378000 C 4.03334900 10.48296600 0.03972300 C 4.97963800 9.54787400 -0.45651500 C 5.61715400 9.81339800 -1.67035600 H 6.34068200 9.08688700 -2.04530000 C 5.35366500 10.96844700 -2.42754100 C 4.41311500 11.87182200 -1.92487500 H 4.17880900 12.77593500 -2.48985700 C 0.89025800 11.27765700 -0.84244000 H 1.60190200 10.47574800 -1.07197900 H 0.83091500 11.92440900 -1.73369000 C -0.46442800 10.71094200 -0.52130500 C -0.64228100 9.99260700 0.68223900 C -1.90442300 9.40378700 0.96099800 C -2.94008500 9.55612500 0.03782000 H -3.90784000 9.10229800 0.26118900 C -2.78472000 10.27837900 -1.15945600 C -1.53583000 10.85325700 -1.41366500 H -1.38207200 11.42364900 -2.33176500 C 0.54589700 13.15313300 0.68918800 H -0.35801300 12.65383200 1.05933300 H 0.25551300 13.72399800 -0.20847200 C 1.10820200 14.07913600 1.73074400 C 1.71295300 13.53640400 2.88708900 C 2.19568800 14.41525100 3.89298200 C 2.06390100 15.79301200 3.71132600 H 2.44103900 16.45905500 4.49006800 C 1.47626700 16.34986900 2.56154100 C 1.01127800 15.46901900 1.58033600 H 0.55460700 15.86719900 0.67222300 C 2.84616100 13.82057600 5.11381700 H 2.18082200 13.09311300 5.59566500 H 3.75240100 13.26353000 4.84059100 H 3.11587400 14.59778800 5.83894000 C -2.07281000 8.64624400 2.25188800 H -1.36957800 7.80591600 2.31396900 H -1.84212900 9.28906700 3.11161000 H -3.09439500 8.26176400 2.35697500 C -3.93673100 10.42904300 -2.12740800 H -4.30413300 9.45220600 -2.47444300 H -4.78996900 10.94789400 -1.66582100 H -3.63760900 11.00433200 -3.01220300 C 1.34426200 17.84805400 2.40552400 H 1.02870400 18.11419200 1.38914800 H 0.60086000 18.26491300 3.10191500 H 2.29577700 18.36049400 2.60598200 C 5.24703000 8.28980300 0.32792900 H 5.58065200 8.50808600 1.34960900 H 4.33156900 7.69177500 0.43090500 H 6.00902200 7.67399000 -0.16362500 C 6.06644400 11.21613700 -3.73794100 H 7.14916800 11.34522900 -3.59202500 H 5.93390000 10.37672500 -4.43573300 H 5.68814400 12.12118500 -4.22886400 Al 1.86382800 10.75837400 1.98499800 O 2.07819800 9.63193300 3.49400100 C 2.68000100 8.30473000 3.51280100 C 3.32435600 9.09845200 4.55957800 C 1.71640500 7.20168100 3.87672700 H 3.29171900 8.10490700 2.63347100 C 2.73205400 9.12594000 5.94667100 C 4.57609900 9.87681700 4.30275900 Cl 4.86753000 6.74980400 5.25019300 C 0.85919500 7.59808100 5.08528300 H 1.07996100 6.97896400 3.01009900 H 2.34091500 6.32973200 4.10596300 C 1.79999900 7.94555000 6.26412700 H 3.57426500 9.12043600 6.64753600 H 2.20995500 10.08910100 6.05348500 H 4.50829200 10.86835800 4.76902900 H 4.75350500 9.98843100 3.23087300 H 5.39224500 9.30291300 4.75511400 H 0.31029800 8.51066900 4.80799800 C -0.16700000 6.55962800 5.49517500 H 2.43002400 7.07164100 6.46840700 H 1.21733700 8.17898700 7.16658900 C -0.02193000 5.24419700 5.27991400 C -1.38690600 7.11207300 6.19369600 H 0.85263100 4.83666400 4.77935700 H -0.77673300 4.53238000 5.61520300 H -1.95268200 7.76747400 5.51473200 H -1.09979700 7.72994700 7.05690500 H -2.05440000 6.31628800 6.54590600 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