%chk=CoIII_ald_iso_ins2_alky_iso_ts.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 1 Co -1.61264200 -0.05048100 -0.12614900 C 1.10401900 -0.65658500 0.39905600 C 2.26965500 -1.36154400 0.66967700 C 2.26188400 -2.74332900 0.49183600 C 1.11077200 -3.37607000 0.04746300 C -0.01666900 -2.59568100 -0.19051000 N -0.01557000 -1.28031200 -0.00500400 H 3.17529800 -0.85061500 0.99573500 H 1.07218000 -4.45088200 -0.12519000 H -0.93337500 -3.04176000 -0.57406900 C 1.00515600 0.81681800 0.42570300 C 2.09742700 1.64568600 0.65940200 N -0.20197300 1.31646800 0.09801300 C 1.93665000 3.01776600 0.51447000 H 3.06787700 1.22645600 0.92073200 C -0.34835200 2.63466000 -0.04273700 C 0.69717100 3.52745600 0.15034600 H -1.33116800 3.00790100 -0.32664200 H 0.52717500 4.59512000 0.01422900 C 3.53697800 -3.51670400 0.74000600 F 4.49347500 -3.13936100 -0.11542500 F 3.36603200 -4.82910700 0.59777700 F 4.00215500 -3.29937900 1.97267700 C 3.13017000 3.93292700 0.67325500 F 3.82338500 4.00305900 -0.46921400 F 2.76562300 5.17275100 0.99522800 F 3.96455300 3.49559200 1.61696200 C -2.56916600 -2.38191800 1.89180300 H -2.82668900 -3.22124300 2.53655400 C -1.85470000 -1.31359700 2.45082200 C -3.08692300 -2.37078000 0.58694600 O -2.81158600 -1.51259600 -0.30722700 C -1.43783200 -1.36553300 3.89214600 H -1.64935200 -2.33717600 4.35503000 H -0.36195300 -1.14638500 3.96567700 H -1.97090800 -0.57840100 4.44858100 C -4.04066300 -3.44488300 0.15086000 H -3.69513200 -3.88217400 -0.79770800 H -4.15766000 -4.23378300 0.90359500 H -5.02265100 -2.98363500 -0.04058200 O -1.55752000 -0.24382500 1.83376300 C -3.27141500 1.27301500 -0.14775800 H -3.17373500 2.22725700 -0.66525800 C -3.28170700 1.77997600 1.31409200 H -2.31238200 2.19641000 1.61802600 C -3.78011100 0.94514100 2.45885800 H -3.37428500 1.28003600 3.44650200 O -4.60203800 0.06096200 2.41887100 C -4.61087600 0.64779200 -0.53221200 H -5.39963400 1.41431300 -0.43656700 H -4.62952500 0.27364900 -1.56430000 H -4.87464700 -0.17747600 0.13391300 H -3.97148900 2.65016000 1.32479100 C -1.10420300 -2.03707400 -3.49115700 H -0.48314200 -2.69248700 -4.10704100 H -2.16707300 -2.27266300 -3.40453700 C -0.58105400 -0.96715100 -2.87115300 C 0.87038100 -0.62283700 -2.89212600 C 1.84686400 -1.62831900 -2.93979900 C 1.28341500 0.71408700 -2.80436500 C 3.20049000 -1.30415300 -2.88638100 H 1.54358800 -2.67676200 -2.98362500 C 2.63784000 1.03847100 -2.75372100 H 0.53536800 1.50960100 -2.76178800 C 3.60058600 0.02968000 -2.78587800 H 3.94742200 -2.10083500 -2.90253600 H 2.94142300 2.08443200 -2.67050800 H 4.66217500 0.28130300 -2.72915500 C -1.43405200 -0.09243800 -2.08565500 C -2.24529300 0.85948200 -1.97465600 C -2.82696900 1.96989900 -2.76597900 H -2.58164200 1.76522200 -3.81864100 H -3.91660000 2.05658400 -2.66970600 H -2.36877300 2.93027600 -2.48688100 --link1-- %chk=CoIII_ald_iso_ins2_alky_iso_ts.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_ald_iso_ins2_alky_iso_ts.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_ald_iso_ins2_alky_iso_ts.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_ald_iso_ins2_alky_iso_ts.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read