%chk=Scan-AlCat.chk %nprocshared=8 %mem=20GB #p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone) IC 0 1 O 1.96257500 8.92121800 -3.40494300 C 2.09359600 9.19753200 -4.78313500 C 3.17133100 10.26419500 -4.89707700 H 1.16073600 9.57889900 -5.21963200 H 2.40146700 8.30924700 -5.35379400 H 2.88768600 11.16046700 -4.34518700 C 4.56182700 9.76782700 -4.51835400 H 4.55573300 8.87706500 -3.89727300 H 5.19629900 10.54148500 -4.08407400 O 5.11220200 9.41339700 -5.80996900 C 4.41490400 10.04835300 -6.79646500 O 3.32782600 10.62766700 -6.28123000 O 4.74003900 10.09275900 -7.94372200 H 1.39235300 8.14693200 -3.31182900 Al 6.55892600 7.79790900 -6.18657300 N 7.87446900 6.27805800 -6.57707800 O 6.39268100 7.48231300 -4.45649400 O 7.64377000 9.10507500 -6.65613800 O 5.27126400 7.17937000 -7.21797100 C 7.66117800 5.18410800 -5.58500500 C 9.27435600 6.78523400 -6.47122000 C 7.63788900 5.75910000 -7.95684200 C 7.19366000 6.74616400 -3.66721400 C 8.73309800 9.03629300 -7.43667500 C 5.13815700 5.97870700 -7.79753700 H 6.63541700 4.82620300 -5.72397900 H 8.33470100 4.35370300 -5.83277000 C 7.86851700 5.61887400 -4.15994600 H 9.41151800 7.12007000 -5.43754100 H 9.96314800 5.94736000 -6.63977800 C 9.57158700 7.91228000 -7.42094100 H 7.82014100 6.59296200 -8.64339000 H 8.38919600 4.98833600 -8.17157400 C 6.25297000 5.21076300 -8.16451300 C 7.34462700 7.11633600 -2.31797500 C 9.04074400 10.12778700 -8.27067700 C 3.84120700 5.48858900 -8.04295100 C 8.70050700 4.88611900 -3.31218000 C 10.68910300 7.87008000 -8.25713700 C 6.06689400 3.95806400 -8.75291000 C 8.17225600 6.35068400 -1.50042400 C 6.61486400 8.32423900 -1.79773100 C 10.17134000 10.05445800 -9.07931300 C 8.14281400 11.33434500 -8.26015200 C 3.69681900 4.24260300 -8.64564200 C 2.65358400 6.31552100 -7.63266200 C 8.86338300 5.22986200 -1.97259600 H 9.22679400 4.02208400 -3.71391000 C 11.01227200 8.93505100 -9.09386900 H 11.32105300 6.98361100 -8.24389500 C 4.79472600 3.45375800 -9.00906200 H 6.94330700 3.36940400 -9.01882300 H 8.28886200 6.64198500 -0.45749600 H 5.52817100 8.18923000 -1.85723600 H 6.85736600 9.21776200 -2.38452100 H 6.87302100 8.51863600 -0.75225700 H 10.40481000 10.89788800 -9.72792700 H 8.17766300 11.84282900 -7.28858400 H 7.09846100 11.04931000 -8.42535300 H 8.44112900 12.05334300 -9.02944100 H 2.69145300 3.86736500 -8.83232300 H 2.74749000 7.34900000 -7.98395900 H 2.56371500 6.35823500 -6.53985700 H 1.72478400 5.89428800 -8.02983500 C 9.73888600 4.41430000 -1.05415100 C 12.22488400 8.89499500 -9.99073900 C 4.59409100 2.10523300 -9.65506200 H 9.13755200 3.78667400 -0.38429600 H 10.36450700 5.05470700 -0.42221500 H 10.39919300 3.75107100 -1.62219900 H 12.94812200 9.67389600 -9.72037800 H 11.95401300 9.05906500 -11.04044700 H 12.73616500 7.92933300 -9.92361000 H 4.10319900 2.19880600 -10.63139000 H 3.96186600 1.45571500 -9.03793500 H 5.54917900 1.59339300 -9.81040100 B 2 7 S 6 -0.16