%chk=a_TS11-12-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 -0.77783000 0.06489800 -1.11351300 C 1.82301400 -0.68924500 -0.17194800 C 2.98272900 -1.41233200 0.09332500 C 2.98571100 -2.77750500 -0.17419200 C 1.85274200 -3.38792500 -0.70965400 C 0.75067800 -2.58890700 -0.95174700 N 0.73938900 -1.28931000 -0.67276800 H 3.87274100 -0.92570000 0.48946000 H 1.83158600 -4.45105600 -0.94815800 H -0.15934200 -3.00920600 -1.39977500 C 1.70215900 0.76722000 0.06169600 C 2.69072500 1.52246000 0.68335100 N 0.54248200 1.32501600 -0.34464000 C 2.46637100 2.87890500 0.89794100 H 3.62206400 1.05921500 1.00740500 C 0.32527300 2.61862500 -0.09357800 C 1.26229100 3.44067100 0.51202600 H -0.64371700 3.01864200 -0.38178400 H 1.03233400 4.49364100 0.68122700 C 4.21095400 -3.60257200 0.15148900 F 5.33325400 -2.89426300 0.01455000 F 4.30940000 -4.67327800 -0.63593000 F 4.16788000 -4.03822400 1.41473400 C 3.51707300 3.70196800 1.59576700 F 4.72618400 3.51716300 1.03881700 F 3.24729600 5.00493900 1.55233200 F 3.61983400 3.35265900 2.88140700 C -2.66761400 -2.08925600 0.32216400 H -3.27437000 -2.84495900 0.81908300 C -2.10433100 -1.06921400 1.11014200 C -2.56532300 -2.13976600 -1.07294400 O -1.88098600 -1.33232900 -1.77539300 C -2.36340000 -1.03576200 2.58742600 H -2.87155000 -1.94026700 2.94245800 H -1.41123700 -0.90754500 3.12276200 H -2.98966900 -0.15882200 2.81617600 C -3.31867000 -3.17999800 -1.84729300 H -2.64312500 -3.66823900 -2.56481800 H -3.77854900 -3.93244000 -1.19551600 H -4.10904300 -2.68006300 -2.42985600 O -1.39668400 -0.11757500 0.66487000 H -0.75287000 2.49558400 -2.72761000 C -2.09294400 1.49578900 -1.47963700 C -1.70427500 2.59027800 -2.13338400 C -2.66878400 0.53316700 -4.00871900 H -2.76712700 -0.09708600 -3.06622300 C -1.44816800 0.66005600 -4.58637100 H -1.25488700 1.37080100 -5.55038900 C -0.18450600 0.29666300 -4.01635900 H 0.68650300 0.36760400 -4.73133300 O 0.11629900 0.11244200 -2.84873800 C -3.80628900 1.45420100 -4.35629200 H -3.51356400 2.33391500 -4.94551300 H -4.48473000 0.80436500 -5.00360100 H -4.41584300 1.75765100 -3.47579600 C -3.44168000 1.25170700 -0.84528600 H -3.75059500 0.19378400 -0.91462700 H -3.45098400 1.51980000 0.24335900 H -4.23924800 1.84409400 -1.32574100 C -2.47917400 3.73994400 -2.62091900 C -2.06629300 4.43201000 -3.71513300 H -1.19081700 4.10339400 -4.28319500 H -2.58377900 5.34630000 -4.04892100 C -3.62107700 4.22664400 -1.81527600 C -3.43705500 4.41871600 -0.44182300 C -4.86361900 4.53748200 -2.38591100 C -4.46514600 4.91831100 0.35411000 H -2.47007800 4.18215200 0.00894300 C -5.89538900 5.02396700 -1.58823500 H -5.01537900 4.38290700 -3.45536800 C -5.70535400 5.21247900 -0.22109500 H -4.30699000 5.06283700 1.42255700 H -6.87166800 5.25220000 -2.03929600 H -6.51346900 5.59904200 0.40437100 --link1-- %chk=a_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=a_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=a_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=a_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read