%nprocshared=12
%mem=23GB
%chk=T3_Cattiphesil_m062xdef2tzvp_373tol.chk
#p freq=noraman scrf=(solvent=toluene,read,smd) nosymm pop=(nbo,savenbos) geom=connectivity def2tzvp
empiricaldispersion=gd3 int=grid=ultrafine rm062x scf=(save,xqc) temperature=373.15

Title Card Required

0 1
 P                 -2.71538200   -1.18957900   -0.40798600
 C                 -2.92613700    0.59357300   -0.37031200
 C                 -3.98774700    1.20471900    0.29087400
 C                 -1.95757700    1.37030200   -1.00973700
 C                 -4.08420500    2.58913100    0.30721400
 C                 -2.06325700    2.75076300   -0.98998300
 C                 -3.12425600    3.35962100   -0.33207400
 O                 -0.00493500   -1.13241800   -0.50319700
 Si                 1.25329000   -0.40273400    0.12414500
 H                 -1.49324100   -1.51898700    0.24494400
 C                 -2.60007600   -1.79291300   -2.12212400
 C                 -4.24938400   -2.07407200    0.02779300
 C                  0.83405200    1.32676600    0.79019400
 C                  1.33475200    2.51152200    0.24846800
 C                 -0.09825800    1.44011600    1.82941800
 C                  0.92357600    3.75645000    0.71678900
 C                 -0.51906400    2.67455700    2.30107000
 C                 -0.00626300    3.84035500    1.74210000
 H                  2.05943200    2.46562300   -0.55774400
 H                 -0.50657300    0.53886100    2.27906500
 H                  1.33114500    4.66046500    0.27980700
 H                 -1.24565900    2.73245800    3.10277100
 H                 -0.33017500    4.80735200    2.10732900
 H                 -3.95494900   -2.96870900    0.58015600
 H                 -4.91673700   -1.49887100    0.66492100
 C                 -3.68263900   -2.87828300   -2.22702700
 C                 -4.85064200   -2.45085700   -1.33442700
 H                 -3.19706900    4.43951400   -0.31034100
 H                 -4.74066400    0.61726400    0.79929000
 H                 -1.11332200    0.88457800   -1.48527700
 H                 -3.99224300   -3.02077000   -3.26163600
 H                 -3.28307800   -3.82984400   -1.86931300
 H                 -5.34699300   -1.57874600   -1.76846300
 H                 -2.80763000   -0.95568400   -2.79011300
 H                 -1.58237800   -2.13501600   -2.29862700
 H                 -4.90882500    3.06278600    0.82350600
 H                 -1.30334000    3.35122300   -1.47172000
 C                  1.98369300   -1.34738900    1.59206900
 C                  2.69050200   -0.73011800    2.62721000
 C                  1.83590200   -2.73633300    1.64815100
 C                  3.23644500   -1.46642900    3.67181500
 H                  2.80731800    0.34931400    2.62588100
 C                  2.37642300   -3.48112200    2.68827700
 H                  1.28090300   -3.23533600    0.86054800
 C                  3.08068200   -2.84567800    3.70297500
 H                  3.77910900   -0.96476500    4.46396700
 H                  2.25009800   -4.55705800    2.70988700
 H                  3.50340300   -3.42276900    4.51628800
 H                 -5.59680200   -3.23774100   -1.22782900
 C                  2.63043300   -0.16145900   -1.14868600
 C                  2.35358900   -0.37728000   -2.50010400
 C                  3.92310800    0.24653600   -0.80841500
 C                  3.32436900   -0.18885100   -3.47739000
 H                  1.35884700   -0.70872600   -2.77977900
 C                  4.89974200    0.43852100   -1.77649800
 H                  4.17556900    0.41311500    0.23466800
 C                  4.59993900    0.22201000   -3.11610500
 H                  3.08785400   -0.36488300   -4.52006300
 H                  5.89574500    0.75246300   -1.48837100
 H                  5.36031600    0.36755200   -3.87360800

 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 2.0 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 50 1.0
 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 49 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 51 1.5 52 1.5
 51 53 1.5 54 1.0
 52 55 1.5 56 1.0
 53 57 1.5 58 1.0
 54
 55 57 1.5 59 1.0
 56
 57 60 1.0
 58
 59
 60

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

