%chk=tropone-crest-conf8-large-acetonitrile-ECD-CAM.chk %mem=32GB %nprocshared=22 # cam-b3lyp/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) tropone completo fenile equatoriale 0 1 C 0.01058300 3.02289900 0.17013100 C 0.60971100 2.46829000 -1.03964000 C 1.23610300 1.28995600 -1.20017900 C 0.40345600 2.74503900 1.42183100 H -0.77917600 3.75387800 0.02295800 H 0.52622400 3.09444200 -1.92484800 H 1.62893800 1.08252200 -2.19238400 H -0.11073700 3.20027200 2.26104200 C 1.12394800 0.41000100 1.23685900 O 0.65567800 -0.42452300 1.98061200 C 1.52786300 1.79031700 1.73314200 H 2.44267300 2.10426300 1.21784400 H 1.71548800 1.73485300 2.80473800 C 1.37077800 0.10887600 -0.26217300 C 2.82172300 -0.44373300 -0.28649100 C 3.88051000 0.29310100 -0.83151900 C 3.11333600 -1.69155900 0.28496900 C 5.18081600 -0.21269900 -0.83643900 H 3.69795600 1.27146300 -1.25744100 C 4.41032200 -2.19706400 0.28056400 H 2.32838500 -2.27059000 0.75396000 C 5.45115600 -1.46192400 -0.28572400 H 5.98059900 0.37660800 -1.27069800 H 4.60714300 -3.16608600 0.72524900 H 6.46091900 -1.85608400 -0.28976600 C 0.37398100 -1.00523900 -0.74643800 H 0.71912200 -1.32771300 -1.73546500 H 0.45724200 -1.85923300 -0.07591700 C -1.06464100 -0.58268100 -0.83243700 H -1.29109200 0.20209800 -1.54799800 C -2.04655700 -1.13162200 -0.10619100 H -1.77950700 -1.90610000 0.60991600 C -3.48151000 -0.80749400 -0.15140600 C -4.35261800 -1.47698500 0.72405800 C -4.03531100 0.14206000 -1.02933200 C -5.71993000 -1.21063600 0.72905200 H -3.94732000 -2.21476600 1.40891500 C -5.39950700 0.40851900 -1.02505400 H -3.39683700 0.67666900 -1.72281900 C -6.25069200 -0.26544300 -0.14601700 H -6.36914900 -1.74188300 1.41614200 H -5.80333400 1.14475500 -1.71129200 H -7.31407400 -0.05505200 -0.14642100 --link1-- %oldchk=tropone-crest-conf8-large-acetonitrile-ECD-CAM.chk %chk=tropone-crest-conf8-large-acetonitrile-ECD-WB97.chk %mem=32GB %nprocshared=22 # wb97xd/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck --link1-- %oldchk=tropone-crest-conf8-large-acetonitrile-ECD-CAM.chk %chk=tropone-crest-conf8-large-acetonitrile-ECD-M062X.chk %mem=32GB %nprocshared=22 # m062x/6-311++g(2d,p) scrf=(solvent=acetonitrile) td(nstates=40) geom=allcheck