%chk=Frozen-Isom.chk %nprocshared=12 %mem=22GB #p opt=(modredundant) iop(1/8=1) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) IC 0 1 Al 2.80325700 10.71060500 1.73567600 N 1.90933300 11.93029100 0.25966700 O 4.39766700 10.93807400 0.97447900 O 1.66387100 9.39325500 1.35656800 O 2.12955000 12.05021800 3.01000800 C 2.84796800 13.01549100 -0.15643500 H 3.09974900 13.59085700 0.73873200 H 2.32185900 13.68857000 -0.84287200 C 4.10471500 12.50070100 -0.79864400 C 4.82338200 11.47970700 -0.16683900 C 6.01324600 11.00430500 -0.74848400 C 6.45034900 11.57163200 -1.93912200 H 7.36894200 11.19881700 -2.38645800 C 5.74714200 12.59254400 -2.58582600 C 4.56883900 13.03854500 -1.99833400 H 3.99040600 13.82238300 -2.48099500 C 1.62188000 11.06697700 -0.92552400 H 2.56204200 10.59071500 -1.21601200 H 1.31318000 11.71234600 -1.75597000 C 0.57767800 10.02083800 -0.66894500 C 0.68136200 9.21937800 0.47354300 C -0.27735300 8.21375100 0.70239100 C -1.30028200 8.03876700 -0.22227400 H -2.03784700 7.26012300 -0.04111000 C -1.42057200 8.83107300 -1.36772700 C -0.46907000 9.82436300 -1.56791300 H -0.53617800 10.46608300 -2.44277100 C 0.62734300 12.53214700 0.72361200 H -0.00261300 11.72191600 1.09803200 H 0.11637600 12.97544900 -0.13784000 C 0.80550800 13.57762800 1.78610000 C 1.55776900 13.30566900 2.92157200 C 1.78700300 14.27344100 3.90116900 C 1.17532900 15.51310000 3.72940700 H 1.34045100 16.27474200 4.48636600 C 0.38775300 15.81689600 2.61997300 C 0.22937700 14.83682800 1.64620400 H -0.34923700 15.04978500 0.75235900 O 2.81512900 10.97777900 5.19866900 C 2.54784000 9.57272500 5.37672800 C 3.88798700 9.94547200 4.90818500 H 2.40856700 9.29115600 6.41714200 H 1.83572000 9.15981000 4.67265900 C -0.17269100 7.36626600 1.93846700 H 0.80203500 6.87345600 1.99961500 H -0.27184800 7.97372300 2.84377700 H -0.95047100 6.59953400 1.95340200 C 2.68444000 14.01738800 5.07962200 H 2.26268400 13.28047900 5.76666600 H 3.65759000 13.63399700 4.75868500 H 2.84910700 14.94411300 5.63114200 C -0.25607200 17.17090100 2.48330300 H -1.03446200 17.31141600 3.23984700 H 0.47666400 17.97152300 2.61760100 H -0.71778900 17.29296200 1.50125400 C -2.54364700 8.60423100 -2.34720300 H -2.44187300 7.63805600 -2.85234600 H -3.51602900 8.60587900 -1.84555200 H -2.55991000 9.38057400 -3.11568000 C 6.76921500 9.89799200 -0.06919200 H 7.16164200 10.22320900 0.89962000 H 6.11779700 9.04181600 0.12893000 H 7.60931100 9.56360500 -0.68212400 C 6.25602000 13.17851400 -3.87804700 H 7.22326200 13.67206900 -3.73839100 H 6.39445800 12.40499900 -4.63993100 H 5.55870200 13.91935600 -4.27651100 H 4.48902900 10.08697400 5.84330700 C 4.65191900 9.66955900 3.73461500 H 5.45841000 10.37602100 3.50921100 H 4.98286100 8.63384000 3.58499000 O 3.42400000 9.98546100 3.25723000 H 2.35462200 11.69094800 3.94717400 B 39 41 F