%chk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF563/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Terbufos CONF563 octanol 0 1 S 1.9467156578 0.3808183876 1.1860847317 S 0.1138049472 -1.0912652811 -0.8147656574 S -2.5807483284 0.1557053575 -2.1554578388 P -1.6153439638 0.0153723794 -0.4971148681 O -2.3588641368 -0.6283294706 0.7621213572 O -1.1903909080 1.3714504901 0.2317864129 C 3.6085412798 -0.0845697664 0.5342737714 C 3.5395864849 -0.4858330553 -0.9317143778 C 4.4327080493 1.1903068221 0.6894225866 C 4.2128760547 -1.2025822606 1.3730352627 C 0.9178041794 -1.0471614347 0.8347358794 C -3.0945653571 -1.8616919193 0.6330218068 C -0.5361598131 2.4149265450 -0.5149922975 C -4.5771074636 -1.5917065975 0.6509326056 C -0.2304279528 3.5479850360 0.4277824021 H 4.5510245718 -0.6528842267 -1.3111322924 H 2.9887312466 -1.4155451715 -1.0814043135 H 3.0750754615 0.2877160988 -1.5433958716 H 4.4834194693 1.5200341087 1.7289075364 H 4.0295802207 2.0094374967 0.0917955570 H 5.4556240090 1.0067587154 0.3540396159 H 4.2980379741 -0.9157949584 2.4215575160 H 3.6267960127 -2.1216416760 1.3207332982 H 5.2149562545 -1.4417217381 1.0076877625 H 1.4932068382 -1.9705733453 0.9055729596 H 0.1510681608 -1.1080417527 1.6067590157 H -2.8056870424 -2.3931650787 -0.2771787443 H -2.7950384097 -2.4791607094 1.4795854989 H 0.3819015021 2.0246115022 -0.9606884070 H -1.1948785388 2.7443995098 -1.3215191969 H -4.8849589500 -0.9997022576 -0.2107195754 H -5.1158842500 -2.5395384040 0.6185663897 H -4.8762286011 -1.0690654142 1.5599242508 H 0.4501184162 3.2371935203 1.2203223969 H 0.2491762893 4.3532823286 -0.1293204581 H -1.1372563966 3.9499520310 0.8807347742 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF563/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Terbufos CONF563 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF563/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Terbufos CONF563 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF563/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Terbufos CONF563 octanol 0 1