%chk=Scan-Down.chk %nprocshared=12 %mem=22GB #p opt=(modredundant,noeigentest) iop(1/8=10) b97d3/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 1.77315300 10.48488500 2.16628600 N 1.19362900 11.62800000 0.44949900 O 3.50989900 10.53565300 1.72288600 O 0.89993100 8.99227100 1.32976600 O 1.15327900 11.78561800 3.24175200 C 2.30939500 12.60393100 0.16560500 H 2.45143400 13.18695200 1.08523500 H 1.97279100 13.29903900 -0.61935300 C 3.58868500 11.92636000 -0.24152800 C 4.12754800 10.91658000 0.58948400 C 5.34756100 10.28677400 0.22684000 C 5.98762100 10.68533500 -0.95480600 H 6.92398500 10.19286700 -1.23159900 C 5.46307600 11.68277900 -1.80116700 C 4.25350500 12.28583400 -1.42558600 H 3.81278000 13.05657400 -2.06309000 C 0.97340700 10.79529600 -0.78056000 H 1.90751900 10.24946900 -0.96597900 H 0.80010100 11.46674700 -1.63552500 C -0.17100400 9.83188400 -0.63486200 C -0.16048800 8.91603300 0.42622000 C -1.17974400 7.96485000 0.60675900 C -2.22893600 7.96838800 -0.33072900 H -3.03646400 7.24405000 -0.20370800 C -2.28382000 8.87450800 -1.40371400 C -1.24448800 9.81108500 -1.53536800 H -1.26290100 10.53570100 -2.35174900 C -0.07275900 12.39444600 0.74014000 H -0.83097500 11.64514500 1.00962900 H -0.40515700 12.88224000 -0.18996900 C 0.07748900 13.41169800 1.83685600 C 0.67369400 13.02512300 3.05763200 C 0.76873900 13.96128600 4.12141600 C 0.26925000 15.25566100 3.92609500 H 0.34515100 15.97376400 4.74747400 C -0.31533600 15.66629100 2.71062500 C -0.39677900 14.72369300 1.67491900 H -0.84295500 15.00790500 0.71839300 O 2.28916900 7.60056500 6.06059800 C 3.73274700 7.72320000 6.19149400 C 2.85221200 8.91610000 5.90154100 H 4.09456000 7.53088000 7.20685100 H 4.30123200 7.23775100 5.39134300 C -1.15967500 6.98089300 1.75118000 H -0.52570100 6.10853600 1.52714200 H -0.77564100 7.44199800 2.66874700 H -2.17185200 6.60133700 1.94556200 C 1.40817800 13.53752000 5.42021800 H 0.93923800 12.62566300 5.81940300 H 2.47496800 13.29720100 5.28055000 H 1.33390100 14.33206600 6.17589900 C -0.82432900 17.08018100 2.53426200 H -1.53214200 17.35890300 3.33135800 H -0.00339400 17.81578000 2.56757700 H -1.33933100 17.20184500 1.57051900 C -3.42241100 8.83235300 -2.39692800 H -3.21271400 8.11972000 -3.21194600 H -4.35955700 8.51232400 -1.91929300 H -3.58767900 9.81598800 -2.85902000 C 5.91276100 9.20228900 1.11028800 H 6.12445000 9.57873400 2.12362700 H 5.19936800 8.37190500 1.23012100 H 6.84592600 8.79882000 0.69277900 C 6.18729900 12.08568200 -3.06708300 H 7.12341400 12.62559400 -2.84656700 H 6.46244500 11.20784700 -3.67306300 H 5.56568300 12.74401500 -3.69081500 H 2.79459200 9.57856000 6.76107800 O 1.96473900 9.32097800 3.61981900 C 3.06012700 9.52564000 4.49665400 H 3.26323400 10.59961000 4.65102700 H 3.94805400 9.07772800 4.03242500 C 0.40163700 9.51484800 4.81961900 O 1.01282000 9.62836000 5.84662400 O -0.58464300 9.40707600 4.15142200 H 1.86313200 6.67842800 4.63975700 O 1.73263300 5.95408200 3.96644900 H 2.42283700 5.30323600 4.19319100 H 2.03933100 6.54481500 2.52650700 O 2.18175700 6.90281300 1.57777600 H 1.41728700 8.04110000 1.48606400 H 1.80523400 6.22296900 0.98599700 B 74 41 S 8 -0.05 B 69 73 F