%chk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization barban CONF2 water 0 1 Cl 5.2747685024 1.7159134689 0.0078179138 Cl -7.3359496803 0.8141085238 0.0092116864 O -1.1759059198 -0.6902542026 -0.0067716768 O 0.2546697237 1.0601946418 0.0016137987 N 0.9762843172 -1.1162735352 -0.0071346471 C 2.3675241731 -0.9993576889 -0.0044447833 C 3.0496954924 0.2158182034 -0.0002124590 C 3.0911923031 -2.1938310313 -0.0063114507 C 4.4364776486 0.1982424487 0.0023266339 C 4.4727795894 -2.1738892334 -0.0040473099 C 5.1701465498 -0.9739688244 0.0003695074 C 0.0542088256 -0.1309694439 -0.0036554173 C -2.2810575432 0.1164524326 -0.0011530731 C -3.4914491152 -0.4386970683 -0.0054182218 C -4.6853700230 0.3785283558 0.0016515995 C -5.9055808174 -0.1534375793 -0.0008406513 H 2.5301011968 1.1595707391 0.0011211208 H 2.5670796026 -3.1417044784 -0.0095265305 H 0.6197830762 -2.0630774601 -0.0106994931 H 5.0180964160 -3.1078950790 -0.0056035186 H 6.2508151589 -0.9581456624 0.0022017057 H -2.1146690015 1.1864500104 0.0069458942 H -6.0975219142 -1.2186179852 -0.0088017608 H -4.5605074158 1.4561467309 0.0098099343 H -3.6013263293 -1.5178994712 -0.0137483715 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction barban CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CONF2/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 barban CONF2 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/23_herbicides/barban/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point barban CONF2 water 0 1