%chk=Scan-H2.chk %nprocshared=12 %mem=20GB #p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone) IC 0 1 Al 2.47679500 10.91769500 1.83360900 N 1.73862600 12.01956700 0.25191300 O 4.11230600 10.90115200 1.14605700 O 1.33681000 9.55509600 1.54133400 O 1.98947600 12.16330800 3.00426500 C 2.73789000 13.05224500 -0.14124000 H 2.93053100 13.66870900 0.74081400 H 2.28958100 13.70180100 -0.90191900 C 4.02747600 12.47438800 -0.65202300 C 4.65003800 11.43181600 0.04551800 C 5.87279400 10.91699900 -0.42575500 C 6.43910400 11.46730400 -1.56931300 H 7.38391000 11.06472000 -1.92751400 C 5.83377000 12.50920200 -2.27764700 C 4.62054400 12.99213700 -1.80261400 H 4.11555400 13.79388300 -2.33537800 C 1.48629700 11.11705300 -0.89790400 H 2.43554600 10.63642800 -1.14972000 H 1.19113900 11.72229300 -1.76298000 C 0.44863900 10.06288900 -0.63568500 C 0.46866900 9.29792500 0.53907600 C -0.44155300 8.23088900 0.67246000 C -1.37029500 8.00333500 -0.33750600 H -2.07238200 7.18200100 -0.21669900 C -1.43395900 8.78378900 -1.49169800 C -0.50541600 9.80714300 -1.62002800 H -0.51048200 10.42824600 -2.51178600 C 0.46690800 12.68154000 0.65443300 H -0.21838400 11.89317800 0.97860700 H 0.02426400 13.15826600 -0.22778400 C 0.64755300 13.69115800 1.75183700 C 1.39941500 13.35531500 2.88417000 C 1.55261200 14.29859200 3.91744800 C 0.94514600 15.54197400 3.78849500 H 1.07082000 16.26718900 4.58916700 C 0.19058900 15.89526100 2.66631900 C 0.05926500 14.95106000 1.65518700 H -0.50923100 15.19487100 0.76131300 O 3.27693500 9.91873300 3.37929400 C 3.34544800 10.31893400 4.76828000 C 3.04863100 8.93535300 4.41815600 H 4.34356800 10.59759200 5.08671800 H 2.52875900 10.96518000 5.06133700 C -0.40078700 7.32901900 1.87343600 H 0.59634400 6.89889600 2.00270800 H -0.65042200 7.85735500 2.79712900 H -1.11120600 6.50799900 1.75670400 C 2.36537100 13.93738600 5.12851000 H 1.88473700 13.13859100 5.70239700 H 3.35559600 13.57006800 4.84369700 H 2.48904200 14.79994700 5.78709700 C -0.45036400 17.25550400 2.56309100 H -1.21142100 17.39735400 3.33734300 H 0.28794400 18.05413400 2.68473000 H -0.93394500 17.39116600 1.59275800 C -2.46050500 8.50728700 -2.55900300 H -2.27952900 7.54261100 -3.04430200 H -3.47022800 8.47267900 -2.13922000 H -2.44308300 9.27818400 -3.33277400 C 6.52472700 9.78369200 0.31449400 H 6.73477200 10.05601900 1.35317100 H 5.86869200 8.90829100 0.34895700 H 7.46274000 9.49313600 -0.16385000 C 6.48150400 13.08287100 -3.51159400 H 7.42106700 13.59007800 -3.26888900 H 6.71635400 12.30064200 -4.23979900 H 5.82724100 13.80989800 -3.99847600 H 3.85169300 8.20567900 4.46692600 C 1.66133000 8.36086000 4.53430100 H 1.57644100 7.50801600 3.85270600 H 1.55605800 7.97733200 5.55365800 O 0.64830100 9.30573100 4.31309600 H 0.65511700 9.48195300 3.36067300 B 1 72 S 6 -0.25