%chk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Sulfotep CONF3 water 0 1 S -2.8259921859 1.4761308815 -0.1349964746 S 2.3548735236 0.1736377099 -1.4878223328 P -1.4368987995 0.1868321515 -0.3919199927 P 1.5378029045 0.4014295986 0.2316652393 O -0.0435328579 0.7689567859 0.2145931937 O -1.1441383756 -0.1521029620 -1.9053557680 O -1.5871045161 -1.2350166593 0.3011746486 O 2.0725054978 1.5779838331 1.1560988508 O 1.6339561880 -0.8118854508 1.2468717154 C -0.6786904868 -1.4122694479 -2.4506685431 C -2.3365777493 -1.4522507961 1.5176467718 C 1.6141726636 2.9469607851 1.0988189756 C 2.2957174219 -2.0710639586 1.0093355489 C -1.8392116676 -2.2739200557 -2.8764066404 C -1.6724398536 -0.8592045783 2.7344248180 C 1.8041914073 3.6040674830 -0.2457591156 C 1.2907202493 -3.1875801930 0.8988371178 H -0.0620193299 -1.1362797734 -3.3034296179 H -0.0349765495 -1.9282257016 -1.7387790707 H -3.3438751603 -1.0540220930 1.3859917481 H -2.4096381475 -2.5344965924 1.6013761868 H 0.5690450438 2.9841506655 1.4097839230 H 2.2029805578 3.4571993466 1.8585500654 H 2.9088781634 -2.0038900059 0.1096400536 H 2.9601481253 -2.2218784211 1.8590895147 H -1.4506272704 -3.1782399842 -3.3451759366 H -2.4572456021 -2.5763926368 -2.0319688526 H -2.4685105444 -1.7653050256 -3.6064960072 H -0.6633810733 -1.2439251186 2.8761895585 H -1.6323723599 0.2295178722 2.6931629802 H -2.2584072513 -1.1315354206 3.6126462014 H 1.1678433507 3.1718500957 -1.0175327628 H 1.5336414404 4.6560726613 -0.1508908541 H 2.8403770795 3.5532866609 -0.5779960955 H 0.6492609773 -3.2444104265 1.7788043192 H 0.6653698979 -3.0821140417 0.0132205500 H 1.8263105841 -4.1336872364 0.8159472543 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Sulfotep CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/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 Sulfotep CONF3 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Sulfotep CONF3 water 0 1