%chk=CoIII_ald_iso_ins2_alky_iso_prod_cycle.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 1 Co -1.24153700 -0.81285700 -0.49763200 C 0.34327500 1.38889800 0.47947400 C 0.72479200 2.58017200 1.08978200 C -0.24414400 3.56137900 1.28079100 C -1.54948800 3.34070500 0.85731400 C -1.84646300 2.11632000 0.26822400 N -0.92432800 1.17355900 0.09774400 H 1.75360100 2.74899000 1.40617500 H -2.32903300 4.09310900 0.97667300 H -2.85489900 1.89271200 -0.08418200 C 1.28634200 0.29173700 0.15226600 C 2.65495500 0.38113900 0.37315100 N 0.74333400 -0.79586500 -0.43570000 C 3.47313000 -0.66786500 -0.03981600 H 3.08489000 1.26144500 0.84964600 C 1.53325200 -1.78233500 -0.85593500 C 2.91240900 -1.76338800 -0.67777500 H 1.04561800 -2.61210900 -1.36480500 H 3.51457000 -2.59721600 -1.03689600 C 0.12272600 4.85340200 1.97754900 F -0.04157700 4.74214500 3.29927800 F -0.63630600 5.86814200 1.56464000 F 1.39619100 5.18608000 1.76183300 C 4.96140400 -0.58153100 0.22122200 F 5.21355900 -0.59872200 1.53290600 F 5.62804200 -1.59245600 -0.33130400 F 5.46942000 0.55365400 -0.26480700 C -3.48427200 -0.74092400 1.73252700 H -4.23705100 -0.67199200 2.51631000 C -2.18704700 -1.11821500 2.09466100 C -3.88563400 -0.54268700 0.40377700 O -3.09555300 -0.57922400 -0.59137600 C -1.84285800 -1.35406400 3.53446300 H -2.73815400 -1.47496200 4.15588500 H -1.19777400 -2.23858400 3.62409300 H -1.27061900 -0.48601200 3.90053700 C -5.31370100 -0.22808400 0.07948900 H -5.98236300 -0.43041700 0.92460300 H -5.38738000 0.83935100 -0.18556400 H -5.62926200 -0.80881600 -0.79844100 O -1.21023500 -1.27844700 1.28876700 H 0.30134729 -1.10038410 -2.71793193 C -1.56822600 -1.77869700 -3.63420300 H -2.53356901 -1.26366070 -3.50466131 C -0.48908471 -0.71616151 -3.39020856 H 0.04581841 -0.45928378 -4.31981922 C -0.96053205 0.55365181 -2.74717399 H -0.17114616 1.33998756 -2.65118208 O -2.07408272 0.75609212 -2.32559601 C -1.56432134 -2.26756972 -5.08754038 H -0.57886356 -2.64724219 -5.42165897 H -2.30743166 -3.06303853 -5.24576027 H -1.81287854 -1.43092612 -5.75537048 C -0.45983200 -4.51442900 0.10436100 H -0.55683100 -5.32855600 0.82855300 H 0.50378000 -4.41941700 -0.40086200 C -1.49177300 -3.69990200 -0.17260500 C -2.80268000 -3.87342100 0.52235700 C -2.86739500 -4.24696800 1.87284200 C -4.00344300 -3.65304300 -0.16608700 C -4.09468200 -4.38877100 2.51723000 H -1.94312900 -4.39848500 2.43517800 C -5.23257800 -3.80224800 0.47469300 H -3.97158700 -3.34782600 -1.21390700 C -5.28344600 -4.16409400 1.82107600 H -4.12217200 -4.66477800 3.57421500 H -6.15714200 -3.62529400 -0.08015100 H -6.24599700 -4.26791900 2.32755300 C -1.41057700 -2.61369900 -1.18207200 C -1.51859100 -2.82492700 -2.50899600 C -1.73902000 -4.21861400 -3.06303900 H -2.62295200 -4.22356200 -3.72338500 H -0.88025300 -4.52417500 -3.68462400 H -1.88652500 -4.97808600 -2.28575600 --link1-- %chk=CoIII_ald_iso_ins2_alky_iso_prod_cycle.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_prod_cycle.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_prod_cycle.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_prod_cycle.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read