%nprocshared=36 %mem=41GB %chk=FLUOar3m2_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 0.03659412 -0.01151238 1.23873526 C 0.06241857 -1.28307552 0.52432863 C 0.73442197 -1.43132579 -0.71611975 C -0.58000623 -2.44052524 1.02107840 C 0.76236068 -2.63506462 -1.39876019 H 1.27363109 -0.58375010 -1.12763765 C -0.56813533 -3.64902488 0.33388562 H -1.13139112 -2.37826123 1.95419481 C 0.10534597 -3.78132614 -0.89712493 H 1.33465760 -2.70296408 -2.31882161 H -1.11641707 -4.48534411 0.75237960 C -0.00439044 0.00976723 2.70133855 C -0.70349916 1.01693907 3.40924892 C 0.64740495 -0.97597356 3.48088061 C -0.74728805 1.03173317 4.79887940 H -1.23618014 1.78065803 2.85110647 C 0.60088231 -0.95185583 4.87025399 H 1.20836282 -1.75892474 2.97990708 C -0.09498181 0.05154109 5.56217253 H -1.30934956 1.81426481 5.30462912 H 1.12232543 -1.72356866 5.43297557 C 0.04578237 1.24536496 0.49356360 C 0.68829026 2.40416610 0.98451825 C -0.59025739 1.37501641 -0.76674873 C 0.69563508 3.60331987 0.28047339 H 1.19925890 2.35868625 1.94137650 C -0.58239757 2.56402671 -1.47609344 H -1.10687684 0.51775305 -1.18708224 C 0.06112626 3.71680843 -0.97288170 H -1.06875307 2.59885961 -2.44600789 C -0.35906206 -6.19934030 -0.96100378 C -0.14636231 -4.97051502 -3.03467700 C 0.12832795 -7.44159323 -1.70605418 H -1.46348381 -6.19290859 -0.94590287 H -0.00391654 -6.25007716 0.07267452 C 0.33662861 -6.25199363 -3.70616365 H -1.23687184 -4.87440985 -3.17798579 H 0.33039785 -4.11334097 -3.51313977 H -0.33673889 -8.33851090 -1.28667847 H 1.22215738 -7.52599037 -1.59863244 H 0.02063856 -6.27387827 -4.75323165 H 1.43732787 -6.29809821 -3.66541596 N 0.17756290 -4.99858334 -1.59997499 O -0.22554922 -7.40301280 -3.08410946 N 0.08506582 4.90016672 -1.73570299 C -1.19708107 5.38444872 -2.27039995 C 0.91311880 6.00968339 -1.26454358 C -0.95065762 6.42750527 -3.35540354 H -1.80118534 5.83502604 -1.46360622 H -1.76827187 4.55608392 -2.69304930 C 1.08523022 7.03592382 -2.38359309 H 0.46862368 6.50291962 -0.38172391 H 1.90044913 5.63149737 -0.98274385 H -1.89933701 6.85347640 -3.69488558 H -0.44507651 5.95478482 -4.21348389 O -0.16871375 7.51027706 -2.86154505 H 1.63169634 7.90829440 -2.01351283 H 1.65785665 6.58297073 -3.20952901 H 1.19731112 4.45715001 0.72145009 C -0.11588548 0.09085680 7.07103630 H 0.74528358 0.64757435 7.46563332 H -1.01923986 0.58338636 7.44701750 H -0.07256736 -0.91640553 7.49975259 NonEq=write --link1-- %nprocshared=36 %mem=41GB %chk=FLUOar3m2_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=FLUOar3m2_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=FLUOar3m2_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