%chk=/home/apulgar/almacen/pesticidas/M/captafol_trans/gaussian/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization captafol_trans CONF5 water 0 1 Cl 0.7435352917 -1.3358929224 1.4358632331 Cl 3.0734094100 -1.5181151600 -0.2885411006 Cl 2.8580285287 1.0034722040 1.7531958557 Cl 2.6619592156 1.5754040064 -1.0677719066 S 0.6145458098 -0.9429278875 -1.5008992019 O -1.7506701712 -2.5077787087 -0.4676937845 O -0.7402527164 1.7667502340 -1.6521775975 N -0.9366874044 -0.4426336476 -1.0641383061 C -3.1955923024 -0.5492945670 -0.4252794971 C -2.8422003014 0.9006411195 -0.7797420760 C -3.7509096057 -0.7488614426 0.9961233600 C -3.0208421789 1.8939234969 0.3807254650 C -1.9286291010 -1.3319836545 -0.6302742843 C -1.4108781405 0.8622873578 -1.2334940917 C -4.6692096795 0.3779202073 1.3600719147 C -4.3218938959 1.6287895615 1.0747490994 C 1.5640356424 -0.6537945127 0.0284520018 C 1.8517267550 0.8282149865 0.3090038831 H -3.9273056864 -0.9352894397 -1.1390475198 H -3.4479427637 1.2445554179 -1.6205176064 H -2.9226269786 -0.7838796214 1.7128148233 H -4.2563624478 -1.7110202094 1.0576308563 H -2.9700171053 2.9124926800 -0.0001284128 H -2.1952338772 1.7823748988 1.0930736078 H -5.5981354136 0.1539153601 1.8698478731 H -4.9563460954 2.4648972236 1.3413207444 H 0.9185496544 1.3587005731 0.4899532826 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/M/captafol_trans/gaussian/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 captafol_trans CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/M/captafol_trans/gaussian/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 captafol_trans CONF5 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/M/captafol_trans/gaussian/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 captafol_trans CONF5 water 0 1