%NProcShared=8
%mem=24gb
%chk=Catalyst_m062xdef2tzvp.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 

CAT2 - Dioxane - MauroFianchini - 27/3/2016

0 1
 P                 -0.35037200   -0.00000600   -1.43521300
 C                 -1.83683000   -0.00001400   -0.34586800
 C                 -1.73954800   -0.00002400    1.05117000
 C                 -3.09831500   -0.00000800   -0.94350300
 C                 -2.88743500   -0.00002800    1.83303700
 H                 -0.75814000   -0.00002900    1.52002700
 C                 -4.25166900   -0.00001100   -0.15798400
 H                 -3.17851200   -0.00000100   -2.02732600
 C                 -4.14600600   -0.00002100    1.22815600
 H                 -2.80481000   -0.00003600    2.91532800
 H                 -5.22828800   -0.00000600   -0.63139800
 H                 -5.04158100   -0.00002400    1.84138100
 C                  0.68043000    1.28480100   -0.63739500
 C                  0.68045100   -1.28479600   -0.63739500
 C                  1.75853500   -0.73684500    0.08163800
 C                  1.75852300    0.73686800    0.08163900
 C                  0.51637600    2.66452800   -0.72004100
 C                  2.67315300    1.58137700    0.71232900
 C                  2.67318100   -1.58133900    0.71232500
 C                  0.51641900   -2.66452500   -0.72004100
 C                  2.49892000    2.95945800    0.63360800
 C                  1.42395100    3.50109700   -0.07417000
 H                  1.29896700    4.57775400   -0.12662900
 H                  3.20601400    3.61921300    1.12606900
 H                  3.51254900    1.17002200    1.26539000
 H                 -0.31352500    3.08614300   -1.28054900
 C                  1.42400900   -3.50108000   -0.07417200
 C                  2.49897100   -2.95942400    0.63360400
 H                  3.51257200   -1.16997100    1.26538500
 H                  3.20607700   -3.61916700    1.12606300
 H                  1.29904300   -4.57773900   -0.12663200
 H                 -0.31347600   -3.08615400   -1.28054900

tabs=373.15
Eps=2.07913
EpsInf=1.92280
surfacetensionatinterface=32.13
alpha=1.2

--Link1--
%NProcShared=8
%mem=24gb
%chk=Catalyst_m062xdef2tzvp.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

CAT2 - Dioxane - MauroFianchini - 27/3/2016

0 1

tabs=373.15
Eps=2.07913
EpsInf=1.92280
surfacetensionatinterface=32.13
alpha=1.2


