%chk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/water/CONF92/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ethaboxam CONF92 water 0 1 S -1.9204923604 0.8834790188 0.5990393024 S 2.9693352206 1.9153004422 -0.5024160097 O 0.9143123689 -1.6532954374 -0.4169832141 N 0.9238007028 -0.0190210477 1.1215005021 N -3.3288788591 -0.8931309273 -0.6230266447 N -4.5307580754 0.9934446344 0.0549014639 N 3.0751927870 -2.4953247711 2.1205265387 C -2.0656458323 -1.3767297730 -0.5877904221 C -1.1364231940 -0.5757759827 0.0360580988 C -1.8074695716 -2.6991202825 -1.2347994471 C 2.3504154541 -0.1145820480 1.3022676116 C -3.4136865556 0.2813820950 -0.0439616546 C 0.2851924669 -0.8082873521 0.2134885569 C 3.1349039988 0.3070039976 0.0896190764 C -1.4355022845 -2.5501930338 -2.7089139610 C -4.6085631619 2.2794318297 0.7185101037 C 4.0057935227 -0.4118347292 -0.6698178238 C -6.0084958309 2.8460832959 0.6309351726 C 4.5521436527 0.3456295171 -1.7411442277 C 2.7559430775 -1.4600216845 1.7330622756 C 4.0765453067 1.6190413945 -1.7746890207 H -1.0221300282 -3.2376250734 -0.7080739185 H -2.7162211207 -3.2963736017 -1.1508763053 H 2.5952137610 0.5462270643 2.1386209903 H 0.4163763711 0.4869244208 1.8313678616 H -2.2246313221 -2.0491214634 -3.2695850407 H -1.2787647701 -3.5298307154 -3.1603002560 H -0.5188105690 -1.9747042919 -2.8328567984 H -5.3696755358 0.5888020444 -0.3353304148 H -4.3173754748 2.1732807737 1.7680617486 H -3.9015894898 2.9749038941 0.2560582879 H 4.2525413294 -1.4478129013 -0.4813330850 H -6.7349173891 2.1903023295 1.1113361833 H -6.0431247429 3.8098684389 1.1358893671 H -6.3124061977 2.9990339084 -0.4046005833 H 5.2590633824 -0.0470857338 -2.4574948992 H 4.3150151432 2.4009917319 -2.4796615795 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/water/CONF92/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ethaboxam CONF92 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/water/CONF92/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 ethaboxam CONF92 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/B/ethaboxam/gaussian/water/CONF92/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ethaboxam CONF92 water 0 1