%chk=p_TS12-13-iso.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) IOP(1/8=4) coments 1 1 Co 0.44346400 -0.36211200 0.34817500 C -2.40185000 -0.46635600 0.21432400 C -3.71187900 -0.93288500 0.30831100 C -3.92004800 -2.30533300 0.35115100 C -2.83105200 -3.16040400 0.30559400 C -1.55887900 -2.60969900 0.21118400 N -1.35923700 -1.29500400 0.15682400 H -4.55471700 -0.23472300 0.36066500 H -2.95486100 -4.24335200 0.34207300 H -0.67648500 -3.24835900 0.20121400 C -2.04772100 0.96823200 0.14131100 C -2.99925400 1.97585300 0.02250100 N -0.72761900 1.24197100 0.11882900 C -2.57108200 3.29026000 -0.13974800 H -4.06282600 1.74037300 0.04978000 C -0.32752400 2.49467200 -0.09374800 C -1.21333600 3.55925200 -0.21791900 H 0.74186600 2.66179800 -0.20297700 H -0.82741700 4.56620900 -0.38302300 C -5.32639700 -2.87701000 0.45619300 F -6.26155500 -1.92769600 0.45885200 F -5.47013500 -3.58732700 1.57826100 F -5.58611500 -3.69635100 -0.56606300 C -3.61475600 4.38797700 -0.25850300 F -4.42649900 4.39692900 0.80202800 F -3.05882500 5.59387400 -0.35221200 F -4.37840900 4.20907600 -1.34009800 C 1.46724400 -2.44098000 -1.90192100 H 1.77971000 -3.17316800 -2.64536400 C 0.93242400 -1.22447700 -2.34392100 C 1.67106600 -2.75152200 -0.55270800 O 1.31494300 -2.04134800 0.43849800 C 0.79218500 -0.95044500 -3.81665800 H 0.99762500 -1.84267700 -4.42041100 H -0.21601600 -0.58214200 -4.03004900 H 1.49848200 -0.15980200 -4.10179900 C 2.38843100 -4.01822200 -0.17823300 H 1.84481800 -4.52951900 0.62588800 H 2.52726800 -4.69379100 -1.03090900 H 3.38558300 -3.74845700 0.22670000 O 0.57335100 -0.28158100 -1.58129400 H 1.47219000 1.77022800 2.32412900 C 2.35686800 0.54433100 0.83475000 C 2.08170600 1.92040300 1.39758900 C 2.96943100 -0.44230900 1.73951400 H 3.25200400 -1.50182200 1.31345000 C 2.16720800 -0.63723000 3.01245200 H 2.74582300 -0.86398500 3.92874600 C 0.82642000 -0.61617200 3.10998000 H 0.34017600 -0.79518500 4.08820500 O -0.03737500 -0.33700300 2.15729100 C 4.33020000 0.18014200 2.20917900 H 4.20994600 1.08333100 2.85771400 H 4.88920400 -0.57307000 2.82551100 H 4.99776200 0.44160200 1.36261500 C 2.91978300 3.04739000 1.46850800 C 2.88336600 3.63523400 2.70725500 H 2.14168300 3.32678200 3.44818000 H 3.61101300 4.42167200 2.99889900 C 3.92926000 3.42743600 0.45237900 C 3.50675600 3.82560500 -0.82221100 C 5.30197100 3.44671000 0.76288100 C 4.43090100 4.23551100 -1.77133300 H 2.43823000 3.82106700 -1.05730900 C 6.22737600 3.85401900 -0.19870200 H 5.64100100 3.12538300 1.74970000 C 5.78955300 4.25563300 -1.46957700 H 4.08556400 4.54907500 -2.76494000 H 7.28642200 3.86686900 0.04416400 H 6.52008200 4.57461200 -2.21184300 C 3.10577300 0.56979300 -0.52006500 H 2.59278700 1.16158000 -1.29674400 H 4.13484100 0.97076800 -0.43621100 H 3.21791400 -0.45765200 -0.89069300 --link1-- %chk=p_TS12-13-iso.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=p_TS12-13-iso.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=p_TS12-13-iso.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=p_TS12-13-iso.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read