%chk=TS-Insertion-2Al.chk %nprocshared=8 %mem=30GB #p opt(calcfc,ts,noeigentest,notrustupdate) iop(1/8=1) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) Dimer 0 1 Al 1.81602400 10.55388100 -1.62766700 N 2.12651900 12.36592100 -0.75866900 O 3.70123000 10.16174100 -1.34850500 O 0.71535800 9.95058400 -0.40958600 O 1.42721600 11.20191500 -3.19946100 C 3.45564500 12.95173900 -1.10419100 H 3.53275600 12.97428400 -2.19612600 H 3.47897500 13.98907600 -0.75186900 C 4.61562000 12.19686200 -0.51544300 C 4.73454500 10.82367100 -0.65976900 C 5.79209800 10.07887900 -0.14675300 C 6.78116200 10.78764500 0.53271700 H 7.62311200 10.23583600 0.94372300 C 6.71638200 12.17208800 0.71175700 C 5.62157900 12.85799100 0.18887200 H 5.53927300 13.93265500 0.32819700 C 1.99948800 12.23422300 0.72868200 H 2.77285400 11.53406700 1.06079000 H 2.22287100 13.20779700 1.18046300 C 0.64463000 11.75225700 1.16841400 C 0.08016400 10.61264800 0.58055000 C -1.16570100 10.13746600 1.02631100 C -1.81261000 10.82278500 2.05137500 H -2.77616100 10.45078500 2.39647400 C -1.27443600 11.96890700 2.64593600 C -0.04268200 12.42156500 2.18248300 H 0.40405400 13.31270800 2.61890600 C 1.05650600 13.29124000 -1.25471000 H 0.09887900 12.85557100 -0.95490400 H 1.16003400 14.24203900 -0.71829900 C 1.07195500 13.52724400 -2.74010200 C 1.21539500 12.45982700 -3.63248200 C 1.14061000 12.67998400 -5.01838600 C 0.89204500 13.96923100 -5.47447000 H 0.81083600 14.13565700 -6.54725700 C 0.74869700 15.05621300 -4.60471900 C 0.84915500 14.81321000 -3.23892300 H 0.73867700 15.63584000 -2.53476400 O 1.98437000 8.73445300 -2.36950700 C 2.04193700 8.37210000 -3.78915700 C 0.99518500 7.81189500 -2.94457300 H 2.92521800 7.78963100 -4.03005900 H 1.78597400 9.19557700 -4.44552100 C -1.78050800 8.92507800 0.38482600 H -1.06246700 8.10132100 0.31549700 H -2.11055300 9.14891900 -0.63600800 H -2.65128600 8.58227900 0.95169100 C 1.30835700 11.52071800 -5.95890800 H 0.57489600 10.73476100 -5.75067500 H 2.30235100 11.06882000 -5.85253400 H 1.19228800 11.83723300 -6.99983300 C 0.50428000 16.44185200 -5.14733400 H -0.25925300 16.42936100 -5.93273600 H 1.41541300 16.86425100 -5.58965400 H 0.17107600 17.12712600 -4.36138400 C -2.01766200 12.68925900 3.74296400 H -1.42138700 13.50980500 4.15435400 H -2.26985900 12.01058800 4.56600400 H -2.95951700 13.11323300 3.37414400 C 5.85175500 8.58395700 -0.31916300 H 5.90510200 8.29218100 -1.37658200 H 4.98149200 8.08774300 0.12919000 H 6.74257700 8.18198200 0.16858100 C 7.80779200 12.89326200 1.45892600 H 8.76364100 12.81258600 0.92885700 H 7.95244100 12.46200000 2.45564800 H 7.57584700 13.95553100 1.57760100 H 1.13928400 6.80976100 -2.55046700 C -0.42398200 8.31409800 -3.07845000 H -0.41932500 9.40020100 -3.18286300 H -1.00022400 8.03937400 -2.19027700 O -0.98270300 7.73442100 -4.22181500 C -1.39730900 5.95924700 -3.99797600 O -1.12980700 5.43486300 -5.03542300 O -1.76811300 5.84833900 -2.86616300 Al -1.75951200 8.71256300 -5.64594000 N -2.65309700 9.84307000 -7.27810400 O -1.78377300 10.21374100 -4.67186000 O -3.22122900 7.68176800 -5.58793100 O -0.35110600 8.38511300 -6.70493100 C -2.06929800 11.20565800 -7.34691300 C -4.11734700 9.94905600 -7.05821200 C -2.39325800 9.13941400 -8.55931700 C -2.11624600 11.48920300 -4.84602400 C -4.33239300 7.56399600 -6.30964000 C -0.00069300 8.66256000 -7.95657600 H -0.99462000 11.08373200 -7.50738200 H -2.47036500 11.71975900 -8.23298400 C -2.30436100 12.04359100 -6.12070700 H -4.26000700 10.42771500 -6.08345000 H -4.54512200 10.62065500 -7.81688600 C -4.82712000 8.62521600 -7.08507500 H -2.79712000 8.12638200 -8.45713800 H -2.95768200 9.63383100 -9.36366500 C -0.93583300 9.07317500 -8.92140000 C -2.28051200 12.30518400 -3.70628100 C -5.03733500 6.34096000 -6.28758500 C 1.35541800 8.52943700 -8.32946900 C -2.63721200 13.39415700 -6.24790000 C -5.98540800 8.45471900 -7.84514000 C -0.51493400 9.37978800 -10.21659600 C -2.58854400 13.65035600 -3.87483900 C -2.09377300 11.70157000 -2.34204200 C -6.19678600 6.21462200 -7.04780100 C -4.51726200 5.20997900 -5.44393900 C 1.73306300 8.82774700 -9.63537400 C 2.36046800 8.06815300 -7.30985700 C -2.77486700 14.22324900 -5.13803300 H -2.77875600 13.80691400 -7.24588500 C -6.69312500 7.25525900 -7.84118400 H -6.34036800 9.28639500 -8.45228100 C 0.81844200 9.26328800 -10.60076900 H -1.25523900 9.71343200 -10.94235700 H -2.69080900 14.27577800 -2.98877100 H -1.08887400 11.28194100 -2.23224100 H -2.79477900 10.87565700 -2.17200500 H -2.24511600 12.44695900 -1.55465100 H -6.73075700 5.26503000 -7.02779900 H -3.49381300 4.94265900 -5.72590100 H -5.15274900 4.32350200 -5.53920600 H -4.47611000 5.49156800 -4.38506900 H 2.78169000 8.71870200 -9.91067600 H 1.98467000 7.20771800 -6.74641100 H 2.57712800 8.85788700 -6.58082100 H 3.30494300 7.78956800 -7.78845900 C -3.13264000 15.68208600 -5.27757200 C -7.96069400 7.08323200 -8.64125900 C 1.27009800 9.58573500 -12.00405300 H -2.96688000 16.03787600 -6.29978700 H -2.53507000 16.30603200 -4.60326000 H -4.18774200 15.86364700 -5.03481400 H -8.06581800 7.87055800 -9.39515000 H -8.85047900 7.12157600 -7.99951100 H -7.98091500 6.11779200 -9.15986400 H 1.70059800 8.70664200 -12.49928600 H 2.04096200 10.36580600 -12.00895800 H 0.43551700 9.93745000 -12.61922700 H 3.91898700 9.22837600 -1.52811400