%chk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF172/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization lactofen CONF172 water 0 1 Cl -0.9357778037 1.5549998674 2.5835743841 F -5.0720861410 -0.2706240332 -0.3943498322 F -5.8849377687 1.5659039335 0.3642682777 F -5.5170456095 1.3407202451 -1.7442324540 O 2.5547067242 -2.0585997644 0.0778438708 O 0.1868260326 3.0034414300 0.2915489670 O 0.1335668477 -2.9009371819 0.2270671547 O 1.7869209485 -1.5927685733 -1.9769739735 O 0.5904109761 -4.9709232288 -0.4886470081 O 4.7756765973 -0.9132630650 -1.1982077656 O 5.8523316467 0.5142413954 -0.0306237790 N 4.8305186132 0.0834021153 -0.5094413994 C 2.3788181823 0.1838816972 -0.5066914141 C 2.4031048381 -3.4627423721 -0.1329532214 C 1.2767198992 2.2251130252 0.0978479749 C 3.6014809148 0.7987560616 -0.2638698547 C 1.2088715968 0.9031774071 -0.3302025995 C 2.5039064542 2.8310350906 0.3481860487 C 2.2319291919 -1.2475545276 -0.9151775829 C -1.0675304889 2.5027468328 0.0678545828 C 3.6664106375 2.1169182673 0.1656925281 C -3.6419788317 1.5898420270 -0.3402063443 C 3.1160667489 -4.1689219703 1.0039950510 C -1.7346793568 1.8268954217 1.0842757314 C -1.6864638298 2.7188107502 -1.1478979769 C 0.9379742029 -3.8610800775 -0.1651671071 C -3.0247948710 1.3739219373 0.8864909395 C -2.9790755313 2.2638100160 -1.3548607213 C -5.0299803574 1.0614098605 -0.5345842560 C -1.2871021548 -3.1481963227 0.2454807844 C -1.9693221779 -1.8299420718 0.4989874896 H 2.8529172109 -3.7530496186 -1.0859490258 H 0.2574582872 0.4196576062 -0.5162151341 H 2.5432702978 3.8619493057 0.6724063300 H 4.6179990406 2.5978623544 0.3400070749 H 4.1673658756 -3.8851897341 1.0166882981 H 3.0640955937 -5.2458834074 0.8578572565 H 2.6735985515 -3.9288889462 1.9704339467 H -1.1593082519 3.2474598702 -1.9307385387 H -3.5315191191 0.8463837615 1.6844055834 H -3.4457409413 2.4424490301 -2.3128351456 H -1.5096064723 -3.8711040250 1.0320354931 H -1.5977955779 -3.5725382147 -0.7099791234 H -1.6567759710 -1.3900458228 1.4461671866 H -3.0453539864 -1.9913006303 0.5449015978 H -1.7700974477 -1.1186741191 -0.3027291417 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF172/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction lactofen CONF172 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF172/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 lactofen CONF172 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF172/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point lactofen CONF172 water 0 1