%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization mefenacet CONF22 water 0 1 S 1.6280817834 2.8682417453 -0.8664134879 O -0.7118877515 1.7535483368 -1.2167352702 O -2.0869906526 1.5630748928 1.0814543389 N -2.3957068584 -0.6544802238 0.8537957701 N 0.8688988996 0.5224599359 -0.0519065454 C -2.2114611776 -1.8536649640 0.1120190587 C -2.0466753221 0.5575445828 0.3856521224 C -1.6190506900 0.6673111794 -1.0712510769 C 2.7790175382 1.8888708598 -0.0011209246 C 2.1795409191 0.6695124844 0.3503726661 C -2.7669149162 -0.7708832786 2.2590846015 C -1.2261472073 -2.7520614027 0.5074771327 C -3.0230681743 -2.1458386523 -0.9764583355 C 0.4791816021 1.5671516290 -0.6800720604 C 4.0937378620 2.1826996846 0.3270194173 C 2.9197782082 -0.2772946821 1.0512841384 C -1.0447221277 -3.9320437989 -0.1964345979 C -2.8256267458 -3.3215629447 -1.6880444548 C 4.8158011363 1.2262207194 1.0229195868 C 4.2329842039 0.0094636908 1.3805949522 C -1.8402129940 -4.2171961796 -1.2988450852 H -1.1774980302 -0.2444791269 -1.4701037871 H -2.4858541053 0.9239258835 -1.6809168923 H -1.9134616177 -0.6143387643 2.9190463773 H -3.1646857981 -1.7657702352 2.4341049273 H -3.5416669226 -0.0497639048 2.5124834877 H -0.5957967150 -2.5225196439 1.3575081596 H -3.8020139638 -1.4540669593 -1.2713198464 H 4.5471500018 3.1248963515 0.0494720032 H 2.4684814679 -1.2210557960 1.3281979989 H -0.2727060456 -4.6249033515 0.1108794890 H -3.4526950020 -3.5406163197 -2.5419578995 H 5.8442086660 1.4278814914 1.2903830603 H 4.8170488002 -0.7215808730 1.9233996031 H -1.6919737486 -5.1349515027 -1.8521262594 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction mefenacet CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/water/CONF22/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 mefenacet CONF22 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point mefenacet CONF22 water 0 1