%nprocshared=36
%mem=41GB
%chk=FLUOfl_cat_MeButa.chk
#p opt td=(root=1,nstates=15) cam-b3lyp 6-31+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512

S1 opt

1 1
 C                 -0.00487100   -0.00328200   -0.09354600
 C                 -0.02832000   -1.17045600   -0.95869000
 C                 -0.02149100   -0.73181800   -2.31332800
 C                 -0.16013100   -2.53107800   -0.65491200
 C                 -0.08793600   -1.63958800   -3.34901700
 C                 -0.21229200   -3.45209100   -1.70810700
 H                 -0.24331700   -2.87529300    0.36943200
 C                 -0.17016600   -3.01331100   -3.03214100
 H                 -0.08985700   -1.31606100   -4.38494500
 H                 -0.30205800   -4.51116400   -1.49170900
 C                 -0.00723900   -0.00844500    1.33672300
 C                 -0.70538800    0.98908700    2.06918700
 C                  0.68928500   -1.01036200    2.06325800
 C                 -0.71612900    0.96681000    3.45166000
 H                 -1.29927700    1.72515500    1.53979700
 C                  0.70212900   -0.99434700    3.44689700
 H                  1.27782200   -1.74802000    1.53018100
 C                 -0.00279500   -0.01343900    4.16937000
 H                 -1.28843900    1.71352000    3.99401800
 H                  1.26931200   -1.74776300    3.98518700
 C                  0.02377000    1.17104200   -0.94902300
 C                  0.15233500    2.52934000   -0.63350500
 C                  0.02663000    0.74336200   -2.30717300
 C                  0.21149300    3.45872600   -1.67893800
 H                  0.22727700    2.86574900    0.39411500
 C                  0.10002600    1.65941300   -3.33511300
 C                  0.17923100    3.03056400   -3.00673100
 H                  0.10936500    1.34411200   -4.37354700
 H                  0.29878400    4.51611400   -1.45350300
 C                  0.02381600    0.00883200    5.67120800
 H                  0.76653500    0.73862800    6.02108700
 H                 -0.94419700    0.31260400    6.08212100
 H                  0.29589200   -0.96548300    6.08622600
 H                  0.23659600    3.76280400   -3.80627400
 H                 -0.22225500   -3.73907600   -3.83794000

NonEq=write

--link1--
%nprocshared=36
%mem=41GB
%chk=FLUOfl_cat_MeButa.chk
#p td=(nstates=66) cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint

Fluorescence transitions

1 1

NonEq=read

--link1--
%nprocshared=36
%mem=41GB
%chk=FLUOfl_cat_MeButa.chk
#p td=(root=1,nstates=66) b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint

Energy of S1 with B3LYP

1 1

NonEq=read

--link1--
%nprocshared=36
%mem=41GB
%chk=FLUOfl_cat_MeButa.chk
#p b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm,read) nosymm empiricaldispersion=gd3 scf=maxcyc=512 guess=read geom=checkpoint

Ground state with non equilibrium solvation

1 1

NonEq=read