%chk=Ensemble.chk %nprocshared=8 %mem=22GB #p freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) IC 0 1 Al 2.16148700 10.92146400 -1.89599900 N 1.98752800 12.33196900 -0.42513100 O 3.68140300 10.21285400 -0.87855900 O 0.64587000 10.14240300 -1.54407700 O 2.53496400 12.08230100 -3.15326700 C 3.29895400 12.82013400 0.09225200 H 3.88665400 13.15980900 -0.76473000 H 3.11761700 13.68894800 0.73183900 C 4.06938900 11.78598200 0.86325000 C 4.26751300 10.51312500 0.35979000 C 4.98633900 9.52557500 1.02131900 C 5.54082500 9.87243600 2.24934200 H 6.10961700 9.12163000 2.78919300 C 5.37870900 11.14147100 2.80514600 C 4.63116600 12.08216700 2.10207800 H 4.47761400 13.07187700 2.52022200 C 1.17412300 11.78265000 0.70755000 H 1.71177400 10.91847600 1.10643100 H 1.13425700 12.53930500 1.49777000 C -0.21590300 11.37906900 0.30377500 C -0.40350100 10.55850400 -0.81270100 C -1.69945200 10.16584400 -1.18767400 C -2.76899200 10.59162300 -0.40736500 H -3.77235400 10.28550200 -0.69465400 C -2.60634700 11.40469800 0.71758900 C -1.31617200 11.79871700 1.05047900 H -1.15240400 12.44481800 1.90884200 C 1.25662100 13.49328400 -1.02259400 H 0.29956000 13.11303700 -1.38982900 H 1.03694200 14.20656600 -0.22169400 C 1.98890100 14.17742000 -2.14141600 C 2.54798500 13.42642900 -3.17812300 C 3.12785600 14.07155800 -4.28127000 C 3.14195000 15.46066900 -4.30826400 H 3.58818700 15.95821300 -5.16572800 C 2.60454100 16.23454000 -3.27643800 C 2.03366600 15.56988500 -2.19783600 H 1.59925000 16.14025400 -1.38132200 O 2.79633500 9.43978100 -2.99991700 C 3.75028600 9.54312800 -4.10353500 C 2.51196400 8.80561200 -4.30702000 H 4.67641300 9.01277500 -3.91363900 H 3.82710900 10.54866800 -4.49944800 C -1.90173500 9.35161400 -2.43054500 H -1.17111300 8.54780100 -2.52233600 H -1.75275800 9.96720300 -3.32264400 H -2.91103300 8.93429300 -2.46764300 C 3.70427600 13.25100900 -5.39944300 H 2.97676100 12.52120600 -5.76690600 H 4.58324900 12.68949000 -5.06604400 H 4.00643800 13.88778500 -6.23342200 C 2.63403900 17.73930600 -3.34950900 H 2.03131800 18.10502700 -4.18687800 H 3.65237300 18.11107300 -3.49757700 H 2.24110900 18.18812800 -2.43443300 C -3.79705700 11.82891500 1.53829200 H -3.51262900 12.55769300 2.30074600 H -4.25130700 10.97240900 2.04706600 H -4.57175300 12.28001700 0.91111600 C 5.14765400 8.15396600 0.42574300 H 5.66028300 8.18849400 -0.54312700 H 4.18081400 7.65833800 0.28450900 H 5.74719900 7.52329300 1.08211900 C 6.01770300 11.48422000 4.12371100 H 7.08791000 11.67394100 3.99369000 H 5.91544200 10.66414600 4.83859200 H 5.57138800 12.37956600 4.56091800 H 2.55584100 7.72775200 -4.20042800 C 1.39911700 9.34512800 -5.15516600 H 1.78324200 9.26273100 -6.19145100 H 1.30243100 10.42412200 -4.94568400 O 0.22909900 8.64928000 -4.97433400 C 0.30615200 6.11356900 -4.16300100 O 0.31242700 6.41605100 -3.04524900 O 0.34209100 5.68477200 -5.23746000 Al -1.20094500 9.01157400 -6.01457000 N -2.95773600 9.49331300 -7.27090800 O -1.16933200 10.78223900 -5.61715500 O -2.26950000 7.84563100 -5.15095800 O -0.39154700 8.50190900 -7.55011300 C -2.73566100 10.77478100 -7.98372500 C -4.15669100 9.61533400 -6.41282500 C -3.16203500 8.40988000 -8.26009400 C -1.83343500 11.88378000 -5.92745200 C -3.56102600 7.56786400 -5.07052200 C -0.71212900 8.32576600 -8.82000300 H -1.80542800 10.67385400 -8.54877000 H -3.54362600 10.92713500 -8.71265900 C -2.64573100 11.96190200 -7.06841000 H -3.94660700 10.39192400 -5.67221400 H -5.00207700 9.96924500 -7.01936100 C -4.54186700 8.35018800 -5.70072700 H -3.26222100 7.47516800 -7.70100200 H -4.11209700 8.57610000 -8.78662200 C -2.04494200 8.28891000 -9.25941400 C -1.73332400 13.00736100 -5.08033600 C -3.97392900 6.44128400 -4.32340900 C 0.32316200 8.17894200 -9.76941500 C -3.34740700 13.13299400 -7.34835800 C -5.88773400 7.99355900 -5.61235800 C -2.32788600 8.11749200 -10.61415100 C -2.43688500 14.16254500 -5.40007100 C -0.88074600 12.91956900 -3.84685700 C -5.32501900 6.12862600 -4.24534200 C -2.93904300 5.60929400 -3.62364300 C 0.00062800 7.99877600 -11.10816000 C 1.74878000 8.22360900 -9.29603900 C -3.25555000 14.25326300 -6.52930800 H -3.98471600 13.16280400 -8.22922800 C -6.30836400 6.88541800 -4.88794900 H -6.62320000 8.61056100 -6.12347400 C -1.32190300 7.96383400 -11.56124200 H -3.36807000 8.10552400 -10.93169600 H -2.35089700 15.02272100 -4.73923900 H 0.09361500 12.47989600 -4.07212300 H -1.34386000 12.27699700 -3.08961100 H -0.72880500 13.90822000 -3.40718300 H -5.62351600 5.25817900 -3.66465900 H -2.31443500 6.22987500 -2.97667500 H -2.27248700 5.12453300 -4.34401200 H -3.40681700 4.82997300 -3.01727700 H 0.80859900 7.88799000 -11.82848100 H 1.93935400 7.45022400 -8.54549800 H 1.97552100 9.18227400 -8.81861700 H 2.44450600 8.07889600 -10.12625200 C -3.99409500 15.52837500 -6.84846300 C -7.76327100 6.50118300 -4.79798200 C -1.63316400 7.77161700 -13.02396200 H -3.31144200 16.30438600 -7.21188200 H -4.49795300 15.93067700 -5.96457400 H -4.74956000 15.36645700 -7.62133200 H -8.39876100 7.24034700 -5.29179400 H -8.09204600 6.41935600 -3.75714600 H -7.95039000 5.53179900 -5.27196500 H -1.25608500 6.81164900 -13.39212600 H -1.17410600 8.55396500 -13.63714000 H -2.71073800 7.79601000 -13.20432100 H 3.96395200 9.34796000 -1.21151500