%chk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF41/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization benefin CONF41 octanol 0 1 F 3.6869066873 -0.8118537468 1.8262695402 F 3.8357118887 1.2769257143 1.3268588007 F 4.3465198882 -0.2155935489 -0.1295842300 O -1.5400751051 2.7181413326 -0.0748479021 O -0.3086645093 -3.3285819690 0.3798113225 O 0.1159033569 3.2982007082 -1.2936883827 O -0.9473244913 -2.6874348395 -1.5561469352 N -1.9323620562 -0.0444349221 -0.9753282656 N -0.4924444070 2.4944470539 -0.6290834662 N -0.4453058593 -2.4886129180 -0.4780066251 C -2.9660211268 -0.7311727909 -0.2038332517 C -3.5378042227 0.1063187896 0.9365136293 C -0.6356647518 -0.0012646062 -0.5592119244 C -2.3960572358 0.7377482979 -2.1163139640 C -2.6190052031 0.2774256077 2.1437262631 C 0.1188044582 1.1846684174 -0.4390662350 C 0.0941361173 -1.1606583953 -0.2128150367 C -2.8784158733 -0.1423438431 -3.2600491569 C 2.0669855081 0.0587818938 0.3731263042 C 1.4378835173 1.2219366864 -0.0302609049 C 1.3801163404 -1.1416787586 0.2855227609 C -2.3080142622 -1.0215534660 2.8736419608 C 3.4844254615 0.0797708941 0.8515676457 H -3.7662280812 -0.9947241263 -0.8943176003 H -2.6178613154 -1.6814408468 0.1978350769 H -4.4593739731 -0.3866336579 1.2635011599 H -3.8410196125 1.0840877570 0.5536498594 H -3.1879522094 1.4275957649 -1.8127670228 H -1.5753890302 1.3384015835 -2.5053012090 H -3.1002208218 0.9687548778 2.8406631038 H -1.6855530699 0.7644396749 1.8516658850 H -3.7406871146 -0.7524510096 -2.9916782780 H -3.1807854807 0.4924380278 -4.0942126531 H -2.0855000945 -0.8026555085 -3.6103401680 H 1.9450697288 2.1758383207 0.0298729798 H 1.8621376400 -2.0755669555 0.5455371238 H -1.7384880212 -1.7212247095 2.2598407448 H -1.7155154266 -0.8328447452 3.7701636913 H -3.2219964145 -1.5307354793 3.1871965943 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF41/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 benefin CONF41 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF41/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 benefin CONF41 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF41/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point benefin CONF41 octanol 0 1