%chk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization butralin CONF4 water 0 1 O -0.3151490874 3.4877368527 0.6992816618 O 1.1701570251 -2.6759524653 1.2304599586 O 1.4752372238 2.5851367532 1.4024271450 O 0.4671758329 -3.2005194298 -0.7174436963 N 2.0120393402 0.0754405391 0.7743367762 N 0.3692794931 2.5060782000 0.8924713484 N 0.6095345740 -2.4153624589 0.1914570559 C -3.5606527708 -0.0318562140 -0.7266564342 C -2.0948478181 0.0396612170 -0.3231864683 C -4.2836438231 -1.0336145584 0.1812950510 C -3.6609572899 -0.4973790667 -2.1832649787 C -4.2504827990 1.3237395237 -0.5979612722 C 3.0843541735 -0.6317475592 0.0660403383 C 0.7012912500 0.0678881716 0.4696235998 C -1.4814541494 1.1853277559 0.1299213770 C -1.3039041106 -1.1088630720 -0.3587452502 C -0.1361029303 1.2193590532 0.5047805831 C 0.0071104268 -1.1002922263 0.0577458798 C 3.7517333699 0.3193077809 -0.9289276708 C 4.0898570097 -1.1768931022 1.0655586489 C 2.8093205625 0.8553562768 -1.9946327864 H 2.6711781232 -1.4516257349 -0.5196398509 H -4.2255410776 -0.7319194145 1.2284752306 H -5.3390615445 -1.0943854282 -0.0908005005 H -3.8687023725 -2.0393727525 0.0993573986 H -3.2120837008 -1.4806017946 -2.3334592687 H -4.7079034347 -0.5682338521 -2.4843086119 H -3.1665568926 0.2035502525 -2.8579386404 H -5.2938809222 1.2315999555 -0.9021307762 H -4.2435728749 1.6932913511 0.4291810982 H -3.7920192181 2.0820371626 -1.2353017497 H -2.0479389348 2.1013504768 0.1998422362 H -1.7418186014 -2.0518682138 -0.6611762245 H 2.3300663928 0.9608832194 1.1435939195 H 4.5700082565 -0.2278998502 -1.4038534990 H 4.2127853167 1.1470759634 -0.3807080466 H 3.6299374571 -1.8676398633 1.7703118004 H 4.8880777979 -1.7072889679 0.5468085768 H 4.5451616228 -0.3652761345 1.6363115307 H 2.0524648955 1.5211545650 -1.5788226005 H 3.3599385009 1.4263364881 -2.7426296083 H 2.2933831018 0.0455676164 -2.5140478210 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction butralin CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF4/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 butralin CONF4 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point butralin CONF4 water 0 1