%chk=Scan-AlCat.chk %nprocshared=12 %mem=22GB #p opt=(modredundant,noeigentest) iop(1/8=1) wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) IC 0 1 Al 1.97374800 10.75963300 -1.72958600 N 1.62816100 12.01447400 -0.13683000 O 3.73854900 10.78250300 -1.58263500 O 1.00386700 9.42709400 -1.06133600 O 1.27015900 11.84327400 -2.94129100 C 2.79048200 12.93725200 0.02149700 H 2.87148500 13.50780000 -0.90959600 H 2.56520800 13.64992900 0.82533200 C 4.08144200 12.21937400 0.30207000 C 4.49230200 11.17824200 -0.54378100 C 5.71728300 10.52706300 -0.30446400 C 6.49407100 10.93481300 0.77654200 H 7.43889700 10.42507400 0.96023800 C 6.10012600 11.96522900 1.63724700 C 4.88231700 12.59097000 1.38357200 H 4.54035800 13.39017900 2.03884800 C 1.45133700 11.21704100 1.11233600 H 2.38254800 10.66215600 1.26887000 H 1.33870100 11.91199200 1.95447100 C 0.28553200 10.26804300 1.06002400 C 0.14407800 9.40054800 -0.03118200 C -0.91526800 8.47497800 -0.06046800 C -1.80513000 8.44192600 1.00914900 H -2.62174400 7.72162400 0.98575800 C -1.69085300 9.30527500 2.10506100 C -0.63722100 10.21560800 2.10653100 H -0.52273900 10.90550500 2.94080300 C 0.38953200 12.80400800 -0.40037700 H -0.42675600 12.08238500 -0.51288400 H 0.16712800 13.41109100 0.48684000 C 0.47634700 13.67678900 -1.62170600 C 0.89685700 13.12884600 -2.84315200 C 0.92047800 13.93590000 -3.99688200 C 0.52645200 15.26732200 -3.89292800 H 0.54574000 15.88652600 -4.78884900 C 0.11603500 15.83722800 -2.68318200 C 0.10692100 15.02131900 -1.55483500 H -0.20213700 15.43272400 -0.59552300 O 2.20274800 9.35679100 -3.21395600 C 2.40825900 9.56405100 -4.62690500 C 3.48734500 10.49048000 -4.83322700 H 1.43469700 9.97648400 -4.97185700 H 2.47029500 8.61653800 -5.15517100 C -1.05132100 7.55203800 -1.24066800 H -0.14350700 6.95425900 -1.38372800 H -1.21119800 8.11240700 -2.17011900 H -1.89371600 6.86636800 -1.10890200 C 1.38998100 13.35667500 -5.30342800 H 0.94548100 12.37318900 -5.48720700 H 2.47841900 13.22327200 -5.31005900 H 1.13328300 14.01569600 -6.13868100 C -0.31062100 17.28254800 -2.61630200 H -1.27197700 17.43862000 -3.12152700 H 0.41942700 17.93920000 -3.10323000 H -0.42459900 17.61639700 -1.57995500 C -2.67656300 9.23666700 3.24504600 H -2.61795100 8.27268100 3.76497600 H -3.70780000 9.34934000 2.89009200 H -2.48745500 10.02378100 3.98181900 C 6.15385500 9.41160400 -1.21363900 H 6.36371600 9.78337100 -2.22352100 H 5.37280600 8.64929600 -1.31086800 H 7.06156800 8.93117600 -0.83591500 C 6.97303400 12.37585900 2.79710400 H 7.89919200 12.85121500 2.45120400 H 7.26267100 11.51132200 3.40581300 H 6.45824400 13.08847500 3.44922300 H 3.54793600 11.36239600 -4.19541000 C 4.24115900 9.30023000 -4.54668200 H 3.89955900 8.55258500 -3.84852600 H 5.28138000 9.49917600 -4.21212900 O 4.44474800 8.72500000 -5.86822200 C 4.24021600 9.68008200 -6.78539900 O 3.71448300 10.78463900 -6.20180900 O 4.46628200 9.57955700 -7.95565700 H 1.44609200 8.76156300 -3.08127600 B 69 40 S 6 -0.096