%NProcShared=8 %mem=24gb %chk=red1_m1T2_H25C22OSiP_m062xdef2tzvp_373diosmd.chk #p opt=(ts,noeigentest,calcfc,maxcyc=300) rm062x/def2tzvp scrf=(solvent=1,4-dioxane,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 ProjRed - TS2 - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/2016 0 1 P 0.02054000 1.66631200 -0.13435600 C 1.66137900 1.05922100 0.38416500 C 2.01923400 0.97212600 1.72994200 C 2.52273700 0.54756600 -0.58847200 C 3.23391100 0.39940600 2.09854700 C 3.72608000 -0.04715300 -0.21997000 C 4.08536500 -0.11617400 1.12430400 O -0.53522900 0.73357000 -1.44308600 Si -1.04668100 -0.85201600 -1.34739700 H -0.68734300 0.73682700 0.72768500 C 0.53984100 3.01435400 -1.39491800 C -0.57212800 3.02350100 1.02387500 C 0.30328800 -1.97381000 -0.71742100 C 1.11800400 -2.65230200 -1.63407100 C 0.61641100 -2.07358900 0.64735700 C 2.21574900 -3.39785100 -1.20818100 C 1.71480800 -2.81059900 1.07799700 C 2.51677900 -3.47181100 0.14848800 H 0.89550900 -2.59278700 -2.69743300 H 0.00321800 -1.55181000 1.37986900 H 2.83502600 -3.91664800 -1.93336300 H 1.95247100 -2.86130600 2.13600200 H 3.37642000 -4.04390600 0.48398900 H -1.66815600 2.95142800 0.99769000 H -0.26840000 2.75156400 2.03948700 C -0.15592400 4.31169900 -0.99787100 C -0.09873900 4.38119900 0.53455300 H 5.02385500 -0.57900000 1.41281200 H 1.34253900 1.33349000 2.49991700 H 2.23334200 0.59036000 -1.63613000 H 0.30535500 5.18994100 -1.45908400 H -1.20636800 4.29066000 -1.31726100 H 0.93697300 4.55576200 0.85140600 H 1.62295500 3.13958700 -1.27509700 H 0.33891600 2.70896200 -2.42092700 H 3.50820000 0.34346100 3.14738200 H 4.37708800 -0.46511300 -0.98110000 C -2.59126100 -0.96387600 -0.30388100 C -2.92492100 -2.12827500 0.39953200 C -3.46634300 0.12938800 -0.23015600 C -4.09357700 -2.19860300 1.15695400 H -2.25870700 -2.98791600 0.36653100 C -4.63585700 0.06417000 0.52062600 H -3.22561200 1.04556700 -0.76603100 C -4.94946800 -1.10195400 1.21769600 H -4.33353400 -3.10716600 1.70086000 H -5.30192300 0.92007000 0.56584100 H -5.85898300 -1.15460700 1.80805200 H -1.32065700 -1.23314700 -2.74987500 H -0.70713200 5.20091600 0.92779200 tabs=373.15 Eps=2.07913 EpsInf=1.92280 surfacetensionatinterface=32.13 alpha=1.2 --Link1-- %NProcShared=8 %mem=24gb %chk=red1_m1T2_H25C22OSiP_m062xdef2tzvp_373diosmd.chk #p freq=noraman rm062x/def2tzvp scrf=(solvent=1,4-dioxane,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 guess=(read,save) geom=check ProjRed - TS2 - CAT1H2SiPh2 - Dioxane - MauroFianchini - 26/3/2016 0 1 tabs=373.15 Eps=2.07913 EpsInf=1.92280 surfacetensionatinterface=32.13 alpha=1.2