%chk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization oxadiargyl CONF8 water 0 1 Cl 0.2363615974 -3.0553818250 -0.7237789125 Cl -4.7213687432 -1.1219044463 -0.0573215063 O 3.0810556354 0.1043209478 -1.1043035304 O 1.6293008356 -0.8082000927 -2.5936499224 O -3.4287323638 1.4025953595 0.2525485204 N 1.0728902209 -0.1852729017 -0.4204807583 N 1.7453684344 0.4293863451 0.6034293932 C 4.1083424634 1.1812839600 0.8494127714 C 2.9332185195 0.5774943003 0.1607911147 C 5.1927775832 0.1093875135 1.0088337177 C 3.6816955324 1.6937005488 2.2218203651 C 4.6383996872 2.3433660464 0.0019558718 C -0.3070689754 -0.4287353237 -0.3460658057 C 1.8673333671 -0.3636617483 -1.5024382069 C -1.1592462958 0.6387883676 -0.0976374071 C -0.8141281970 -1.7107128478 -0.4970118699 C -2.5267460532 0.4380174206 0.0080375314 C -2.1829598349 -1.9203486373 -0.4248768333 C -3.0247672074 -0.8567946319 -0.1705693081 C -2.9717583794 2.7027161603 0.5924386084 C -2.3009151255 2.7265686355 1.8874446400 C -1.7470472672 2.7283835672 2.9530656335 H 6.0524226299 0.5408813140 1.5227181740 H 4.8342532509 -0.7325919818 1.6024474636 H 5.5389449580 -0.2718245753 0.0477924058 H 3.3037590982 0.8925713937 2.8571488473 H 2.9136111550 2.4642455444 2.1489675347 H 4.5460409744 2.1321038432 2.7209222586 H 3.8761865308 3.1098340438 -0.1453678789 H 4.9873117413 2.0140963730 -0.9769429740 H 5.4829182226 2.8054350579 0.5142162331 H -0.7243533946 1.6238074329 0.0027536144 H -2.5892824709 -2.9149853454 -0.5457857905 H -2.3229381652 3.1140602310 -0.1864408442 H -3.8664562906 3.3237154999 0.6246442052 H -1.2496367542 2.7329724022 3.8971816427 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction oxadiargyl CONF8 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water/CONF8/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 oxadiargyl CONF8 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxadiargyl/gaussian/water/CONF8/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point oxadiargyl CONF8 water 0 1