%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq

Optimization pyriftalid CONF2 water

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S    0.3812906642   2.1073431792  -0.1670649350
O   -2.1194529284  -1.5255308214  -1.6271551106
O   -0.1302369759  -0.5822493269  -1.9251831700
O    4.6866726473  -0.1546841736  -0.5049494957
O    1.2937092944  -2.3315396795   1.8087820132
N    2.6329753220   0.8381978250  -0.2881608869
N    0.9311412894  -0.2492445835   0.9370485945
C   -3.3376008784  -1.3061585896  -0.8936019996
C   -3.0458066161  -0.0722081759  -0.1016581339
C   -1.7662763409   0.3530649297  -0.3923919302
C   -1.2238962772   1.4837866142   0.2156779588
C   -1.2025240041  -0.5794466488  -1.3776766912
C   -4.5019252342  -1.1670480102  -1.8483784091
C   -3.8547473558   0.6256151125   0.7802984024
C   -2.0259035372   2.1854618098   1.1019209081
C   -3.3282530634   1.7616048632   1.3724381121
C    1.4156391092   0.7291660982   0.2072981948
C    3.4447063714  -0.1840892023  -0.0449520582
C    1.7405479274  -1.2813316040   1.1347536413
C    3.0447173278  -1.3093832811   0.6637052730
C    5.1097556967   0.9643131040  -1.2796711026
C   -0.0667375492  -2.3352623532   2.2357356214
H   -3.4840726322  -2.1690593009  -0.2389920005
H   -4.3686549373  -0.3137944805  -2.5133218493
H   -4.6235801184  -2.0690159050  -2.4472073302
H   -5.4197429411  -1.0195742295  -1.2800176456
H   -4.8610129081   0.2970517534   1.0040361724
H   -1.6400367666   3.0665443505   1.5972392879
H   -3.9291451012   2.3311005804   2.0685637155
H    3.7019381727  -2.1508090544   0.8287823066
H    4.5125544062   1.0788414848  -2.1838236751
H    6.1392075083   0.7554472833  -1.5578021298
H    5.0761495052   1.8899063327  -0.7058750829
H   -0.2200992221  -3.2973265935   2.7171207559
H   -0.7542928161  -2.2412688033   1.3939228482
H   -0.2684254487  -1.5406043345   2.9535984093

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx

Wavefunction pyriftalid CONF2 water

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum pyriftalid CONF2 water

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--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read

Single Point pyriftalid CONF2 water

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