%nprocshared=12
%mem=23GB
%chk=T1f_Catphensil_m062xdef2tzvp_373tol.chk
#p opt=(ts,noeigentest,calcfc,maxcyc=300) rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 geom=connectivity

ProjRed - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016

0 1
 P                 -0.86370600    0.24797200    0.39706000
 C                 -2.52976400   -0.35040500   -0.11487800
 C                 -3.44076300    0.54297500   -0.69528200
 C                 -2.90904500   -1.68446500    0.06489400
 C                 -4.70713100    0.11375600   -1.08363500
 C                 -4.17991100   -2.11295500   -0.32111700
 C                 -5.07943400   -1.21766400   -0.89453000
 O                 -0.24472300   -1.16078000    0.81862200
 Si                 1.42127800   -0.90380800    1.42279800
 H                  0.88413200    0.65881200    1.03853600
 C                 -1.23325900    1.65171000    1.52739900
 C                 -0.27639300    1.21759800   -1.04969200
 H                  0.78073100    0.98367800   -1.22978600
 H                 -0.84719600    0.94586600   -1.94824800
 C                 -0.47287900    2.83233300    0.90529200
 C                 -0.50096600    2.68775000   -0.62969100
 H                 -6.07195000   -1.55513500   -1.19755000
 H                 -3.16924100    1.59102100   -0.84896200
 H                 -2.19914700   -2.38377300    0.50583500
 H                 -0.92312300    3.78681000    1.21087500
 H                  0.56336600    2.82746400    1.26774200
 H                 -1.48238900    3.02159200   -1.00116100
 H                 -2.32067300    1.81797500    1.53607400
 H                 -0.91292400    1.41742700    2.55150700
 H                 -5.40540700    0.82065900   -1.53434600
 H                 -4.46457200   -3.15609600   -0.17396700
 H                  0.24619800    3.34171700   -1.10010500
 H                  1.54777000   -0.44775100    2.84399200
 C                  1.63762994   -2.82018596    1.63324360
 C                  2.51620091   -3.32160699    2.59405650
 C                  0.91479951   -3.69674887    0.82410716
 C                  2.67234815   -4.69928774    2.74517081
 H                  3.08649609   -2.63027110    3.23128478
 C                  1.07014212   -5.07488704    0.97580999
 H                  0.22217216   -3.30172338    0.06690756
 C                  1.94883860   -5.57625555    1.93604910
 H                  3.36529795   -5.09458131    3.50204602
 H                  0.49978278   -5.76578207    0.33797890
 H                  2.07207699   -6.66246879    2.05542010
 H                  2.58014219   -0.65816023    0.55240098

 1 2 1.0 8 1.5 11 1.0 12 1.0
 2 3 1.5 4 1.5
 3 5 1.5 18 1.0
 4 6 1.5 19 1.0
 5 7 1.5 25 1.0
 6 7 1.5 26 1.0
 7 17 1.0
 8 9 1.0
 9 28 1.0 29 1.0 40 1.0
 10
 11 15 1.0 23 1.0 24 1.0
 12 13 1.0 14 1.0 16 1.0
 13
 14
 15 16 1.0 20 1.0 21 1.0
 16 22 1.0 27 1.0
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27
 28
 29 30 1.5 31 1.5
 30 32 1.5 33 1.0
 31 34 1.5 35 1.0
 32 36 1.5 37 1.0
 33
 34 36 1.5 38 1.0
 35
 36 39 1.0
 37
 38
 39
 40

tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2
 
--Link1--
%nprocshared=12
%mem=23GB
%chk=T1f_Catphensil_m062xdef2tzvp_373tol.chk
#p freq=noraman rm062x/def2tzvp scrf=(solvent=toluene,read,smd) pop=(nbo,savenbos) int=grid=ultrafine scf=(save,xqc) temperature=373.15 empiricaldispersion=gd3 geom=check guess=(read,save)

ProjRed - TS1 - CAT1H2SiPh2 - Toluene - MauroFianchini - 27/3/2016

0 1

tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2


