%chk=p_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 -0.75783000 0.02489800 -1.13351300 C 1.82301400 -0.68924500 -0.17194800 C 2.98272900 -1.41233200 0.09332500 C 2.98571100 -2.77750500 -0.17419200 C 1.85274200 -3.36792500 -0.70965400 C 0.73067800 -2.56890700 -0.95174700 N 0.71938900 -1.26931000 -0.67276800 H 3.87274100 -0.92570000 0.48946000 H 1.81158600 -4.43105600 -0.94815800 H -0.15934200 -2.98920600 -1.39977500 C 1.68215900 0.76722000 0.06169600 C 2.67072500 1.52246000 0.68335100 N 0.52248200 1.32501600 -0.34464000 C 2.44637100 2.87890500 0.89794100 H 3.60206400 1.05921500 1.00740500 C 0.30527300 2.61862500 -0.13357800 C 1.24229100 3.44067100 0.49202600 H -0.64371700 3.03864200 -0.46178400 H 1.01233400 4.49364100 0.64122700 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 4.70618400 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 -1.86098600 -1.35232900 -1.79539300 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 -0.87287000 2.31558400 -2.90761000 C -2.17294400 1.23578900 -1.63963700 C -1.96427500 2.21027800 -2.73338400 C -2.44878400 1.31316700 -3.30871900 H -2.84712700 0.24291400 -2.96622300 C -1.36816800 0.70005600 -4.42637100 H -1.69488700 0.55080100 -5.57038900 C -0.20450600 0.27666300 -4.01635900 H 0.56650300 -0.07239600 -4.75133300 O 0.21629900 0.17244200 -2.72873800 C -3.76628900 1.59420100 -4.19629200 H -3.59356400 2.45391500 -4.86551300 H -3.98473000 0.68436500 -4.82360100 H -4.65584300 1.85765100 -3.57579600 C -3.44168000 1.23170700 -0.86528600 H -3.77059500 0.19378400 -0.63462700 H -3.15098400 1.69980000 0.10335900 H -4.25924800 1.80409400 -1.30574100 C -2.53917400 3.65994400 -2.74091900 C -2.04629300 4.45201000 -3.69513300 H -1.27081700 4.08339400 -4.38319500 H -2.40377900 5.48630000 -3.82892100 C -3.62107700 4.18664400 -1.83527600 C -3.41705500 4.39871600 -0.46182300 C -4.86361900 4.51748200 -2.38591100 C -4.44514600 4.89831100 0.33411000 H -2.45007800 4.16215200 -0.01105700 C -5.89538900 5.02396700 -1.58823500 H -5.03537900 4.36290700 -3.45536800 C -5.68535400 5.21247900 -0.22109500 H -4.26699000 5.06283700 1.40255700 H -6.85166800 5.27220000 -2.03929600 H -6.49346900 5.59904200 0.40437100 --link1-- %chk=p_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=p_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=p_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=p_TS11-12-iso.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read