%nprocshared=36
%mem=41GB
%chk=FLUOfl_rad_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

0 2
 C                 -0.00136695   -0.00200554   -0.09386709
 C                 -0.03673033   -1.16438591   -0.95958483
 C                 -0.02545022   -0.72676888   -2.32065114
 C                 -0.14208839   -2.53504079   -0.67400841
 C                 -0.08144104   -1.64350399   -3.36337774
 C                 -0.19364859   -3.44820161   -1.72990618
 H                 -0.19796291   -2.88578613    0.35145844
 C                 -0.15748180   -3.01126807   -3.06202350
 H                 -0.07384765   -1.30912183   -4.39769474
 H                 -0.27008217   -4.51053049   -1.51529835
 C                 -0.00242986   -0.00523239    1.36106942
 C                 -0.73792858    0.95119183    2.09599717
 C                  0.72853408   -0.96597553    2.09341574
 C                 -0.74079818    0.94080808    3.48664260
 H                 -1.34415175    1.67861213    1.56562198
 C                  0.72566165   -0.96300240    3.48490990
 H                  1.33084611   -1.69579661    1.56195428
 C                 -0.00630266   -0.01142751    4.21058732
 H                 -1.33137485    1.67980003    4.02329123
 H                  1.30791596   -1.70962643    4.01988460
 C                  0.03596062    1.16519782   -0.95302558
 C                  0.13986460    2.53426239   -0.65943832
 C                  0.02858071    0.73521870   -2.31650399
 C                  0.19402267    3.45335978   -1.71004660
 H                  0.19238266    2.87929299    0.36816282
 C                  0.08726323    1.65780397   -3.35391744
 C                  0.16194429    3.02388368   -3.04469300
 H                  0.08269072    1.32922476   -4.39010745
 H                  0.26927610    4.51450803   -1.48926567
 C                  0.01532103    0.00753862    5.71945960
 H                  0.77205072    0.71114660    6.09169597
 H                 -0.94951479    0.32476288    6.12966332
 H                  0.25636208   -0.97833605    6.13009082
 H                  0.20652933    3.75494561   -3.84707346
 H                 -0.20003726   -3.73780904   -3.86861131

NonEq=write

--link1--
%nprocshared=36
%mem=41GB
%chk=FLUOfl_rad_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

0 2

NonEq=read

--link1--
%nprocshared=36
%mem=41GB
%chk=FLUOfl_rad_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

0 2

NonEq=read

--link1--
%nprocshared=36
%mem=41GB
%chk=FLUOfl_rad_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

0 2

NonEq=read


