%nprocshared=8
%mem=23GB
%chk=I7a_Catphensil_m062xdef2tzvp_373tol.chk
#p opt=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

Title Card Required

0 1
 P                  0.04736100   -0.03941400    0.14126200
 C                  0.07902800   -0.07498600    1.98130800
 C                  1.28208200    0.15795800    2.64229100
 C                 -1.08103000   -0.24597500    2.73012300
 C                  1.33668100    0.17374700    4.02739000
 C                 -1.03856200   -0.18276500    4.11712800
 C                  0.17139200    0.01250500    4.76713000
 O                 -0.92573500    1.01322200   -0.67711700
 Si                -0.81682000    2.66854800   -0.66375700
 H                  1.05366200    1.03210800    0.19857000
 C                 -1.25998400   -1.40297000   -0.09833500
 C                  1.28694200   -1.08187000   -0.76122300
 C                 -1.03864100    3.30537400    1.07199600
 C                 -2.31636400    3.59612900    1.55757400
 C                  0.04343300    3.42392500    1.94884700
 C                 -2.51009800    3.98862900    2.87491600
 C                 -0.14446000    3.81351400    3.26705400
 C                 -1.42294700    4.09391600    3.73126000
 H                 -3.17468500    3.51529100    0.89905200
 H                  1.04608700    3.19863400    1.60089100
 H                 -3.50732800    4.21084400    3.23325200
 H                  0.70440600    3.89190600    3.93452500
 H                 -1.57070500    4.39545900    4.76070600
 H                  1.55829200   -0.46988600   -1.62702200
 H                  2.18267900   -1.16354100   -0.14282600
 C                 -0.83087200   -2.14539100   -1.35755700
 C                  0.66914400   -2.40717200   -1.18276500
 H                  0.20640700    0.04794900    5.84865500
 H                  2.18209100    0.34130000    2.06404600
 H                 -2.02748100   -0.41409900    2.23095600
 H                 -1.38489500   -3.07347400   -1.50778200
 H                 -0.99617400   -1.51928700   -2.24015800
 H                  0.80908400   -3.15240400   -0.39578800
 H                 -1.19765600   -2.09426000    0.74716300
 H                 -2.27484800   -1.01355400   -0.15403300
 H                  2.28239100    0.33020000    4.53087800
 H                 -1.95132300   -0.29115500    4.68913700
 H                  1.12990500   -2.79844700   -2.09066900
 O                 -2.09028382    3.20497201   -1.63671084
 H                 -2.28453533    2.54284801   -2.30413736
 O                  0.63820031    3.17660487   -1.28051798
 H                  0.48476857    3.83125498   -1.96571279

 1 2 1.0 8 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 1.5
 9 13 1.0 39 1.0 41 1.0
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 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
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 26 27 1.0 31 1.0 32 1.0
 27 33 1.0 38 1.0
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 39 40 1.0
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 41 42 1.0
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tabs=373.15
Eps=2.19630
EpsInf=2.13189
surfacetensionatinterface=27.49
alpha=1.2
 
--Link1--
%nprocshared=8
%mem=23GB
%chk=I7a_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)

Title Card Required

0 1

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


