%chk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization butralin CONF6 water 0 1 O -0.2938887182 3.5288301742 0.0147078937 O 1.1852788700 -2.3794356494 1.7814709262 O 1.4508844144 2.7764876914 0.9682226056 O 0.4260827488 -3.3247685924 0.0239656405 N 2.0201352022 0.1888327055 0.7519620510 N 0.3714392462 2.6049944884 0.4284974093 N 0.6032952427 -2.3519186772 0.7215510790 C -3.5556064176 -0.1126133786 -0.7126289551 C -2.0863404082 -0.0559045013 -0.3154435296 C -3.7674711505 0.6935776484 -1.9986210000 C -4.4011165008 0.4907709339 0.4145619872 C -4.0217256456 -1.5458817667 -0.9576588067 C 3.0725172107 -0.6405101194 0.1534349527 C 0.7034317567 0.1254412308 0.4727126986 C -1.4683413807 1.1596769080 -0.0891401553 C -1.3077408643 -1.1868805743 -0.1096110575 C -0.1326990960 1.2657666322 0.2823162417 C 0.0065308634 -1.0953168370 0.3084831635 C 3.7396492052 0.1247252096 -0.9910509882 C 4.0929951682 -1.0343345289 1.2076791472 C 2.7932030847 0.5205286888 -2.1123723688 H 2.6322961720 -1.5363743770 -0.2843336339 H -3.1782252809 0.2879451687 -2.8228251853 H -4.8182426216 0.6630367583 -2.2927593059 H -3.4948388400 1.7429786480 -1.8774928921 H -4.2623115835 -0.0556758083 1.3489351765 H -4.1502394430 1.5368275594 0.5977271124 H -5.4609955587 0.4482147316 0.1562338191 H -5.0691834050 -1.5404281158 -1.2618519861 H -3.4542212174 -2.0319583249 -1.7537268974 H -3.9482615323 -2.1646442194 -0.0614832651 H -2.0393825196 2.0703523777 -0.2032379646 H -1.7426252723 -2.1710829777 -0.2148388116 H 2.3443060550 1.1257555762 0.9460750893 H 4.5319235897 -0.5145141323 -1.3888928588 H 4.2361137295 1.0123161742 -0.5862820876 H 3.6486016243 -1.6137976355 2.0148248368 H 4.8842282983 -1.6353424921 0.7597316088 H 4.5569331269 -0.1475819478 1.6439051254 H 2.0671967631 1.2701263697 -1.7958391676 H 3.3474715394 0.9478642429 -2.9485471975 H 2.2399476358 -0.3409936676 -2.4914178334 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF6/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 CONF6 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF6/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 CONF6 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/butralin/gaussian/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point butralin CONF6 water 0 1