%nprocshared=12
%mem=23GB
%chk=I2_Theocat_m062xdef2tzvp_373tol.chk
#p opt=maxcyc=500 scrf=(solvent=thf,read,smd) nosymm pop=(nbo,savenbos) geom=connectivity def2tzvp empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc)

ProjRed - I2 - CAT1H2SiPh2 - Toluene - MauroFianchini - 26/3/2016

0 1
 P                  1.99750400    0.47273400    0.30292000
 C                  0.92887000   -1.00223700    0.18933700
 C                  0.76642000   -1.84175200    1.28791800
 C                  0.25590400   -1.29666000   -0.99427500
 C                 -0.05401100   -2.95895300    1.20371800
 C                 -0.53792700   -2.42951400   -1.08797000
 C                 -0.69598000   -3.26165700    0.01174800
 O                  0.63694300    1.52697000   -0.22451600
 Si                -0.77532500    1.92459300    0.43399500
 H                  1.94051300    1.17121700    1.51578200
 C                  2.86208800    1.01755400   -1.23424500
 C                  3.56264500   -0.47155600    0.82248700
 C                 -2.18248600    0.77888700    0.02370000
 C                 -2.89773800    0.92085700   -1.16910300
 C                 -2.51560800   -0.28374000    0.86627900
 C                 -3.90307900    0.02814700   -1.51281800
 C                 -3.52425000   -1.17724800    0.53106400
 C                 -4.21742800   -1.02378700   -0.66138100
 H                 -2.66744300    1.74605600   -1.83342000
 H                 -1.97043600   -0.42427200    1.79333200
 H                 -4.44614500    0.15464800   -2.44134500
 H                 -3.76400600   -1.99777200    1.19625200
 H                 -5.00339300   -1.71999100   -0.92708000
 H                  4.21217300    0.24241700    1.34298700
 H                  3.36991300   -1.29741600    1.50643800
 C                  4.23431400    0.35945800   -1.34912800
 C                  4.22089000   -0.90108900   -0.47781500
 H                 -1.33003800   -4.13645200   -0.05688200
 H                  1.26749300   -1.61848600    2.22207000
 H                  0.33139400   -0.62363300   -1.83913600
 H                  4.47902000    0.13888700   -2.38837500
 H                  5.00267700    1.03783900   -0.97146800
 H                  3.62018900   -1.68001100   -0.95990400
 H                  2.19427900    0.74422200   -2.05247100
 H                  2.88743600    2.10608900   -1.22218400
 H                 -0.18749700   -3.59331700    2.07084200
 H                 -1.05217000   -2.64968300   -2.01470500
 H                  5.22599500   -1.30343600   -0.34326800
 O                 -0.63653631    2.28910399    2.03607167
 O                 -1.22534420    3.49251900    0.24764330
 C                 -1.18748042    4.30641903    1.42281693
 C                 -1.46864984    3.33404199    2.54655344
 H                 -1.11815684    3.69992778    3.48898764
 H                 -2.49864061    3.04584898    2.57759869
 H                 -0.22049596    4.74867620    1.54218889
 H                 -1.94470582    5.06125827    1.38125484

 1 2 1.0 8 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 39 1.5 40 2.0
 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 38 1.0
 28
 29
 30
 31
 32
 33
 34
 35
 36
 37
 38
 39 42 1.0
 40 41 1.0
 41 42 1.0 45 1.0 46 1.0
 42 43 1.0 44 1.0
 43
 44
 45
 46

alpha=1.2

--Link1--
%nprocshared=12
%mem=23GB
%chk=I2_Theocat_m062xdef2tzvp_373tol.chk
#p freq=noraman scrf=(solvent=thf,read,smd) nosymm pop=(nbo,savenbos) geom=check guess=(read,save) def2tzvp empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc)

ProjRed - I2 - CAT1H2SiPh2 - Toluene - MauroFianchini - 26/3/2016

0 1

alpha=1.2



