%nprocshared=8
%mem=24GB
%chk=red1_m3T1_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 geom=connectivity

ProjRed - TS1 - CAT1H2SiPh2 - Dioxane - MauroFianchini - 10/4/2016

0 1
 P                 -0.41752300   -1.69740300   -0.50559400
 C                 -1.99595900   -1.12271600    0.12411500
 C                 -2.52425200   -1.63702100    1.30571300
 C                 -2.71064700   -0.18035900   -0.60903700
 C                 -3.75658700   -1.19419100    1.75973200
 C                 -3.94532100    0.25621300   -0.15002000
 C                 -4.46615700   -0.24599700    1.03320800
 O                  0.22525600   -0.77413700   -1.59163600
 Si                 0.88668300    0.68976500   -0.81126800
 H                  0.23256200   -0.09773500    0.48917000
 C                 -0.79244800   -3.22598600   -1.44705100
 C                  0.67004800   -2.52755700    0.69407400
 H                  1.66869100   -2.12887300    0.49545600
 H                  0.41446900   -2.24506100    1.71395400
 C                  0.36198700   -4.17391300   -1.11008900
 C                  0.59767000   -4.02931200    0.39628400
 H                 -5.42623700    0.10158300    1.39223800
 H                 -1.97688900   -2.37723000    1.87820900
 H                 -2.29632100    0.22773700   -1.52290700
 H                  0.13683900   -5.20247100   -1.39068000
 H                  1.26104800   -3.87197600   -1.65391500
 H                 -0.24008700   -4.47735200    0.93705600
 H                 -1.73512800   -3.63685600   -1.07728700
 H                 -0.90418400   -3.01406200   -2.50880500
 H                 -4.16292800   -1.58819500    2.68223800
 H                 -4.49276300    1.00000500   -0.71409200
 C                  2.59253800    0.59397300    0.01990700
 C                  2.74894700    0.38953800    1.39335400
 C                  3.74944300    0.76397300   -0.74329900
 C                  4.00390900    0.36442100    1.98479400
 H                  1.86633600    0.24904600    2.00977300
 C                  5.01224700    0.72520800   -0.16423200
 H                  3.65778300    0.93282100   -1.81080900
 C                  5.14087800    0.52793700    1.20301900
 H                  4.09861300    0.21583800    3.05367200
 H                  5.89526500    0.85419000   -0.77823100
 H                  6.12270600    0.50271200    1.65945500
 H                  1.50628500   -4.53491300    0.72191800
 C                  1.49506884    1.29142381   -2.55238067
 C                  1.50249586    2.65302029   -2.85647161
 C                  1.92516217    0.36283353   -3.50016122
 C                  1.93929762    3.08578846   -4.10832531
 H                  1.16263114    3.38479304   -2.10931540
 C                  2.36305717    0.79564278   -4.75209333
 H                  1.91954216   -0.71034155   -3.26059351
 C                  2.37006324    2.15686118   -5.05635043
 H                  1.94458854    4.15895043   -4.34830845
 H                  2.70249750    0.06329190   -5.49903153
 H                  2.71447704    2.49832453   -6.04330446
 H                  0.02993351    1.84505404   -0.50764396

 1 2 1.0 8 1.5 11 1.0 12 1.0
 2 3 1.5 4 1.5
 3 5 2.0 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 27 1.0 39 1.0 50 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 38 1.0
 17
 18
 19
 20
 21
 22
 23
 24
 25
 26
 27 28 1.5 29 1.5
 28 30 1.5 31 1.0
 29 32 1.5 33 1.0
 30 34 1.5 35 1.0
 31
 32 34 1.5 36 1.0
 33
 34 37 1.0
 35
 36
 37
 38
 39 40 1.5 41 1.5
 40 42 1.5 43 1.0
 41 44 1.5 45 1.0
 42 46 1.5 47 1.0
 43
 44 46 1.5 48 1.0
 45
 46 49 1.0
 47
 48
 49
 50

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

--Link1--
%nprocshared=8
%mem=24GB
%chk=red1_m3T1_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 geom=check guess=(read,save)

ProjRed - TS1 - CAT1H2SiPh2 - Dioxane - MauroFianchini - 10/4/2016

0 1

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


