%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrifenox_E CONF5 water 0 1 Cl 0.0696093558 0.2188718665 2.4191689344 Cl -4.3486414843 -1.3213752938 -0.1768060675 O 3.6087565298 -1.7569539967 -0.1482378972 N 2.2579908883 -1.9239174127 -0.1053228701 N 0.3680582768 3.7838488960 0.1774778129 C 2.2647738384 0.5392840861 0.0192793245 C 1.6197231034 -0.8242648237 -0.0103103699 C 0.1459194927 -0.9691480152 -0.0105574432 C 1.3485043430 1.6607507673 -0.3729149265 C -0.6566067184 -0.4850724226 1.0183169024 C -0.4862007154 -1.5947752188 -1.0817661896 C 0.6939491932 1.6769539253 -1.5996088063 C 1.1446286989 2.7467979314 0.4687277058 C -2.0373601078 -0.5845561614 0.9807980564 C -1.8633737739 -1.7151770326 -1.1452988929 C -2.6267365787 -1.1974359513 -0.1123824380 C -0.1263272927 2.7463503636 -1.9148401156 C -0.2590199540 3.7723924110 -0.9930587957 C 4.2476791894 -2.9967526377 -0.3972916616 H 2.6842796385 0.7244740609 1.0116169310 H 3.1199943315 0.5240862346 -0.6615940225 H 0.1132113941 -1.9806529033 -1.8950935641 H 0.8268528891 0.8671619196 -2.3069441135 H 1.6468820294 2.7806119461 1.4295713749 H -2.6381281098 -0.2015067792 1.7936640816 H -2.3289462768 -2.1976865985 -1.9929199390 H -0.6516178881 2.7892274007 -2.8587134548 H -0.8934935369 4.6230080515 -1.2122464873 H 3.9497784760 -3.4190235839 -1.3588914510 H 4.0455656208 -3.7228994261 0.3924348028 H 5.3150840957 -2.7875329598 -0.4197772094 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrifenox_E CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF5/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 pyrifenox_E CONF5 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrifenox_E CONF5 water 0 1