%chk=Scan-Insertion.chk %nprocshared=12 %mem=22GB #p opt=(modredundant,noeigentest) iop(1/8=10) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 2.75333300 9.50417500 1.57855900 N 2.13841700 11.38041700 1.28398700 O 4.45028400 9.65006200 1.14964600 O 1.75821000 8.68157700 0.38609100 O 2.47476300 13.81010900 4.05259700 C 3.35355300 12.26246500 1.33547800 H 3.75511500 12.17744100 2.34615000 H 3.03963600 13.29591700 1.17240400 C 4.41843500 11.89176900 0.33734600 C 4.93548200 10.59081800 0.31967500 C 5.97224800 10.25871900 -0.56712500 C 6.46104100 11.24389900 -1.41681500 H 7.26155600 10.98494900 -2.10571900 C 5.95436100 12.54669500 -1.42606200 C 4.92782300 12.84904300 -0.53967200 H 4.50747000 13.85099200 -0.52140300 C 1.52408000 11.47716700 -0.08077600 H 2.32952900 11.27874400 -0.79272400 H 1.19525000 12.50657700 -0.24447900 C 0.39618700 10.51220800 -0.31991500 C 0.59263500 9.14269300 -0.09859100 C -0.43177500 8.23143200 -0.40743200 C -1.62632700 8.71829700 -0.92486600 H -2.41633100 8.00937000 -1.16100500 C -1.84707400 10.07965100 -1.14911700 C -0.81804100 10.96044000 -0.83965200 H -0.95194300 12.02433400 -1.01480600 C 1.15413400 11.73833900 2.36910400 H 1.59128200 11.40462800 3.30808500 H 0.27039300 11.12235800 2.19495300 C 0.75079800 13.18810000 2.44363000 C 1.41980900 14.10981400 3.25693100 C 1.01238500 15.45582100 3.28565100 C -0.06716700 15.84584800 2.50767400 H -0.37674400 16.88752100 2.53540300 C -0.77502100 14.94475900 1.70711000 C -0.35010000 13.62608400 1.69888200 H -0.89010300 12.89608700 1.10497500 O 2.53352500 8.85248800 3.14342400 C 2.35728200 9.05321300 4.50217000 C -0.21447300 6.76455900 -0.16720800 H 0.70494300 6.41517700 -0.64444000 H -0.12078200 6.55357100 0.90221700 H -1.05091400 6.17896200 -0.55448200 C 1.74677200 16.43291900 4.16034400 H 1.69545300 16.13728000 5.21246700 H 2.80765100 16.48234400 3.89831700 H 1.32039700 17.43322700 4.06246400 C -1.95437200 15.39773900 0.88711600 H -2.71339600 15.87619400 1.51332900 H -1.65143000 16.12785400 0.13013100 H -2.42343000 14.55554000 0.37311800 C -3.16112000 10.56737400 -1.70256400 H -3.38322200 10.10154600 -2.66752700 H -3.98910900 10.32631200 -1.02844000 H -3.15092800 11.65023200 -1.84721200 C 6.51572800 8.85828400 -0.57522800 H 6.94511900 8.59504300 0.39620700 H 5.72453900 8.13019800 -0.77733000 H 7.29171000 8.74554400 -1.33538200 C 6.50817400 13.57921200 -2.37370500 H 7.57987200 13.73145300 -2.21234100 H 6.37731300 13.27268900 -3.41625500 H 6.00985500 14.54249700 -2.24260400 H 1.34621900 9.43072700 4.71283500 C 3.34701100 10.00177000 5.13356100 O 3.56950000 11.24613800 4.45839600 H 2.69708500 12.86944100 4.08266500 H 2.45353300 8.09728400 5.03343800 C 4.65256400 10.30406200 4.55426400 H 3.22814700 10.10917800 6.20983300 H 4.93541200 9.85450900 3.60716500 H 5.46334900 10.61815100 5.20434200 C 2.19492400 6.13662100 2.55613200 O 1.24687000 6.08291300 3.21698400 O 3.14382200 6.12742300 1.89476000 B 74 39 S 6 -0.2