%NProcShared=8 %mem=24gb %chk=red1_m1I2_H25C22O2SiP_m062xdef2tzvp_373diosmd.chk #p opt=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 geom=connectivity ProjRed - I2 - CAT1HHOSiPh2 - Dioxane - MauroFianchini - 02/4/2016 0 1 P 2.02444300 0.45804700 -0.29430900 C 1.53218700 -0.99634500 0.67272000 C 0.69287100 -0.82353500 1.77758100 C 1.95011800 -2.28042200 0.31822800 C 0.25878900 -1.92849900 2.50439600 C 1.51828100 -3.38353400 1.05349500 C 0.66738900 -3.21052100 2.14185100 O 0.54096000 0.21310800 -1.36636400 Si -1.00393100 0.69173000 -1.25808900 H 1.41239000 1.65266700 0.10681500 C 3.02389700 0.17097400 -1.82017700 C 3.60951300 0.81911200 0.68595300 C -2.12050800 -0.76988300 -0.94441500 C -3.51380000 -0.61525800 -1.01963800 C -1.61474900 -2.02501800 -0.58267900 C -4.37199900 -1.67602200 -0.74339200 C -2.46829700 -3.09070600 -0.30255800 C -3.84743900 -2.91679800 -0.38247200 H -3.93090800 0.35103700 -1.29726600 H -0.53961100 -2.16716600 -0.51699400 H -5.44700500 -1.53806700 -0.80830800 H -2.05419600 -4.05395100 -0.01900500 H -4.51466500 -3.74540700 -0.16467400 H 3.82568700 1.89219300 0.58548400 H 3.48791200 0.59662400 1.75014800 C 4.51819200 0.26621300 -1.50139200 C 4.70388100 0.00846600 0.00289400 H 0.32368300 -4.07114800 2.70622300 H 0.35584300 0.17216100 2.05560000 H 2.59307100 -2.43247300 -0.54406700 H 5.09788600 -0.43122900 -2.11204100 H 4.87838500 1.27497800 -1.73114700 H 5.71248800 0.27724300 0.32998300 H 2.71717100 -0.81583900 -2.17992600 H 2.67433400 0.88473100 -2.56821800 H -0.40616100 -1.78711000 3.35039400 H 1.84246200 -4.37908700 0.76764200 C -1.26199800 1.98177000 0.07274200 C -1.84878600 1.66721300 1.30599200 C -0.81298800 3.29735400 -0.12511100 C -1.97292200 2.62477200 2.31221900 H -2.21645500 0.65735800 1.47943700 C -0.93333800 4.25911200 0.87473900 H -0.36678200 3.57087600 -1.07902100 C -1.51184000 3.92102500 2.09766900 H -2.43307700 2.36128100 3.25969600 H -0.58059800 5.27127200 0.70180000 H -1.60784700 4.66895100 2.87874900 O -1.48274800 1.47654200 -2.64337800 H -1.34849500 0.98078300 -3.45559000 H 4.56847500 -1.05960100 0.21824200 1 2 1.0 10 1.0 11 1.0 12 1.0 2 3 1.5 4 1.5 3 5 1.5 29 1.0 4 6 1.5 30 1.0 5 7 1.5 36 1.0 6 7 1.5 37 1.0 7 28 1.0 8 9 2.0 9 13 1.0 38 1.0 49 1.5 10 11 26 1.0 34 1.0 35 1.0 12 24 1.0 25 1.0 27 1.0 13 14 1.5 15 1.5 14 16 1.5 19 1.0 15 17 1.5 20 1.0 16 18 1.5 21 1.0 17 18 1.5 22 1.0 18 23 1.0 19 20 21 22 23 24 25 26 27 1.0 31 1.0 32 1.0 27 33 1.0 51 1.0 28 29 30 31 32 33 34 35 36 37 38 39 1.5 40 1.5 39 41 1.5 42 1.0 40 43 1.5 44 1.0 41 45 1.5 46 1.0 42 43 45 1.5 47 1.0 44 45 48 1.0 46 47 48 49 50 1.0 50 51 tabs=373.15 Eps=2.07913 EpsInf=1.92280 surfacetensionatinterface=32.13 alpha=1.2 --Link1-- %NProcShared=8 %mem=24gb %chk=red1_m1I2_H25C22O2SiP_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 - I2 - CAT1HHOSiPh2 - Dioxane - MauroFianchini - 02/4/2016 0 1 tabs=373.15 Eps=2.07913 EpsInf=1.92280 surfacetensionatinterface=32.13 alpha=1.2