%chk=Carbonate.chk %nprocshared=12 %mem=22GB #p opt=(noeigentest,modredundant) iop(1/8=1) b97d3/6-311G** nosymm scrf=(smd,solvent=butanone) IC 0 1 Al 2.01254000 10.67331900 1.82052600 N 1.32117800 11.91845300 0.35250200 O 3.81778900 10.82982200 1.47184800 O 1.71899500 9.11581000 0.89055100 O 2.17645700 12.36318200 2.95549400 C 2.43590100 12.84612400 -0.09333000 H 2.67154000 13.49784500 0.76126900 H 2.04156500 13.48818200 -0.90025000 C 3.67853200 12.12592000 -0.56939900 C 4.32239800 11.16886500 0.25265600 C 5.53055500 10.56435800 -0.18418700 C 6.05995600 10.93356200 -1.42952200 H 6.99215600 10.46015300 -1.75917100 C 5.43477800 11.87649300 -2.26940100 C 4.23959100 12.45558300 -1.81793000 H 3.72537000 13.19174100 -2.44578100 C 0.87032500 11.12842900 -0.86519000 H 1.79969500 10.79505600 -1.35477100 H 0.35902400 11.82620300 -1.55100000 C 0.01088800 9.92604800 -0.57853300 C 0.54731000 8.91213400 0.25537200 C -0.14776700 7.67854700 0.38259400 C -1.37071100 7.52224100 -0.28877200 H -1.90475300 6.57076700 -0.17764800 C -1.93896200 8.53432400 -1.08985700 C -1.22162700 9.73373100 -1.22651800 H -1.61540800 10.53190000 -1.86661200 C 0.14959700 12.72399600 0.84561100 H -0.62484900 11.99556300 1.13674600 H -0.24940200 13.30032400 -0.00814900 C 0.41185200 13.68823700 1.98899600 C 1.36011300 13.48727700 3.00978800 C 1.49371400 14.40424100 4.07901700 C 0.65767200 15.53034600 4.09087200 H 0.76042000 16.23972200 4.91902500 C -0.29926300 15.77156600 3.08802000 C -0.40082900 14.83757400 2.04935900 H -1.13189200 14.99890400 1.25024300 O 4.45516000 10.20619700 5.63529900 C 3.20568700 10.01234000 6.37718400 C 3.71327000 8.95372700 5.49411500 H 3.33612100 9.92103200 7.45992600 H 2.37399000 10.63844900 6.04179000 C 0.43182400 6.57349100 1.23083300 H 1.44530300 6.29354200 0.89574400 H 0.52656500 6.88039200 2.28656600 H -0.20220800 5.67407200 1.19385200 C 2.48901800 14.17887500 5.19217300 H 2.32223500 13.21225100 5.69828500 H 3.52935300 14.17711600 4.82779000 H 2.39976000 14.97301000 5.94779800 C -1.17434400 17.00433200 3.12829500 H -1.71725000 17.08149600 4.08538000 H -0.57640000 17.92632000 3.02411700 H -1.91821600 16.99260700 2.31715600 C -3.27503600 8.32890200 -1.77201700 H -3.29771200 7.39034700 -2.35194400 H -4.10115800 8.27205300 -1.04085000 H -3.50237000 9.15597200 -2.46285400 C 6.21855200 9.54468800 0.69005100 H 6.48562700 9.96489400 1.67505200 H 5.56621300 8.67679500 0.88602300 H 7.14178900 9.18103100 0.21408500 C 6.04213100 12.25261000 -3.60337300 H 7.00055300 12.78617700 -3.47536700 H 6.25211000 11.36158800 -4.21918300 H 5.37080600 12.90918400 -4.17825200 H 4.22948200 8.10028600 5.95106400 C 3.11728600 8.61973300 4.14752300 H 3.90791700 8.42206900 3.40965600 H 2.49446100 7.71759100 4.25248100 O 2.30593100 9.68651100 3.59679800 C 0.83415100 9.64923700 3.79142500 O 0.34233300 8.98213200 4.67216500 O 0.37373800 10.41979200 2.87678600 H 4.53998700 11.44123200 4.41635100 O 4.54595300 12.12071200 3.68600300 H 4.61071200 11.57977400 2.85020900 H 3.14396700 12.42842000 3.39639500 A 74 73 75 F