%chk=CoIII_alk_iso_ins_ald_prod_rets2.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB97xD/def2SVP nosymm SCF=(XQC) IOP(1/8=4) coments 1 1 Co 0.43020700 -0.27637300 0.54962900 C -2.37101100 -0.51777400 0.13346400 C -3.63863400 -1.07038600 -0.03095000 C -3.78614700 -2.44384100 0.12981200 C -2.68583300 -3.22000500 0.47383400 C -1.45601700 -2.58894700 0.61436200 N -1.30884400 -1.28079100 0.42180600 H -4.49988300 -0.44474900 -0.25988700 H -2.76563100 -4.29480400 0.63617200 H -0.56806800 -3.14925800 0.90484200 C -2.08991800 0.93340000 0.08703500 C -3.06170800 1.87606100 -0.22818000 N -0.83132800 1.29316700 0.41995500 C -2.73150300 3.22666300 -0.17420500 H -4.06695900 1.56574900 -0.51228700 C -0.53469900 2.58820300 0.48436800 C -1.45065800 3.59619900 0.20231500 H 0.47951300 2.86182500 0.75566400 H -1.14165400 4.63851200 0.27115600 C -5.13555400 -3.09131600 -0.08948200 F -6.13721200 -2.24879000 0.16659400 F -5.29961800 -4.16214800 0.68727300 F -5.26700200 -3.49361300 -1.35739300 C -3.78779000 4.25507700 -0.51279500 F -4.80460600 4.19407000 0.35115500 F -3.30816700 5.49637300 -0.48567500 F -4.29057800 4.04080300 -1.73140100 C 1.21323000 -2.35194800 -1.77963000 H 1.43376200 -3.08179300 -2.55746900 C 0.69405200 -1.10038100 -2.16603500 C 1.54947900 -2.66951000 -0.46177800 O 1.37216500 -1.91253300 0.55022800 C 0.52573200 -0.77804600 -3.62102300 H 0.54986000 -1.67438800 -4.25293500 H -0.41374400 -0.22927700 -3.77573900 H 1.35285600 -0.11317600 -3.92059600 C 2.18535100 -3.99174100 -0.14281400 H 1.51578600 -4.56151100 0.52068300 H 2.39205500 -4.58316100 -1.04275700 H 3.12163700 -3.82154600 0.41023900 O 0.38229800 -0.17714600 -1.36392600 H 1.61451410 1.68808537 2.52892727 C 2.21135619 0.75239200 0.72073207 C 2.25384139 1.79571118 1.64531187 C 3.14731400 -0.13795200 1.90035800 H 3.28014200 -0.95246000 1.17505200 C 2.41641200 -0.64127200 3.09911100 H 3.04444000 -0.95182100 3.93757600 C 1.07788700 -0.71519600 3.24522600 H 0.67875600 -1.09880900 4.19939100 O 0.16018800 -0.32457500 2.40176200 C 4.53314000 0.38768100 2.27747400 H 4.49726100 1.08288800 3.12824100 H 5.14202500 -0.47791200 2.58015600 H 5.04977400 0.87649300 1.44318100 C 3.11071956 3.07506037 1.62030303 C 3.01088155 3.98274571 2.62165548 H 2.33615074 3.81542254 3.43506883 H 3.60883747 4.86977759 2.59878281 C 4.08439190 3.32380269 0.45338853 C 3.67226673 4.06805600 -0.65237423 C 5.37830166 2.80516358 0.50195937 C 4.55370184 4.29299874 -1.70958502 H 2.65186070 4.47615380 -0.69070834 C 6.26044592 3.03091815 -0.55504880 H 5.70334293 2.21870409 1.37347671 C 5.84833698 3.77458231 -1.66079147 H 4.22872995 4.87908672 -2.58147415 H 7.28070882 2.62221807 -0.51629201 H 6.54315903 3.95212164 -2.49445713 C 2.95904967 1.01559774 -0.59960016 H 2.65056963 1.95762077 -1.00250544 H 4.01285092 1.03447792 -0.41508332 H 2.73322954 0.23757113 -1.29858504 --link1-- %chk=CoIII_alk_iso_ins_ald_prod_rets2.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins_ald_prod_rets2.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins_ald_prod_rets2.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_iso_ins_ald_prod_rets2.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read