%chk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1111/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization tolpyralate CONF1111 water 0 1 S 5.2719806247 0.4081849435 1.0964810567 O 3.3044737500 -0.2442562840 -1.0438179423 O -3.8800756161 0.7527719187 1.5244573812 O 5.7919889482 0.8385530726 2.3962173091 O 5.6858235651 -0.9076620525 0.6109084466 O -1.1278750685 2.0708527545 1.8275353573 O -4.8483000306 1.3056875933 -0.4872886260 O 2.7343593596 -1.2806344243 -3.6384846102 O -5.2953064137 0.4028266135 -2.3682768451 O -3.1482513146 0.4544462340 -1.7111617523 N -3.3454131054 -1.4930625452 1.2895531913 N -2.2836581005 -2.3175591421 1.2115042428 C 1.3128187131 0.3198212054 0.1545206180 C 0.7582816022 0.7490676774 1.3630042386 C 3.4954383529 0.5041008607 1.1935458576 C 2.7032124195 0.1654063217 0.0981310909 C -1.5804623844 -0.1809308107 1.3481887914 C -0.7172375157 0.9621641972 1.5183354850 C 1.5553313289 1.0663054887 2.4574614639 C 2.9288326190 0.9567426985 2.3754023505 C -2.9747007451 -0.2137533290 1.3702146209 C 0.4788128808 0.0986053561 -1.0743872530 C -4.6889085544 -2.0495673029 1.2860142787 C -1.2293224073 -1.5436881851 1.2346812800 C 5.7277292790 1.6376697858 -0.0977592642 C 3.1948831676 -1.6459146669 -1.3325854328 C -3.9850670497 1.7682533747 0.5397635047 C -5.0450492245 -2.7211640446 -0.0247654389 C 3.6407697425 -1.8841568830 -2.7464737627 C -4.6240649850 2.9644827063 1.1830893342 C 3.0950243426 -1.4780997549 -4.9858110929 C -4.3161927736 0.6925462798 -1.5437673615 C -4.9434107681 -0.2958018807 -3.5679181203 H 1.1028099008 1.4061057146 3.3793457895 H 3.5423698047 1.2230656833 3.2238457237 H -0.3930866585 0.7495950897 -1.0830803143 H 1.0481281422 0.3135457158 -1.9763342237 H 0.1200450576 -0.9286667806 -1.1532085195 H -4.7497683430 -2.7610741043 2.1090073136 H -5.3833627635 -1.2430190001 1.5067294471 H -0.2390752212 -1.9721318204 1.1986401174 H 5.3618537070 2.6088685740 0.2281096543 H 6.8172741926 1.6483848783 -0.1402644992 H 5.3248061045 1.3860677618 -1.0745999390 H 3.8317050181 -2.2160669257 -0.6532855919 H 2.1666587302 -1.9905539737 -1.1933175146 H -3.0074056204 2.0115477483 0.1241498999 H -5.0487542651 -2.0146094995 -0.8534942675 H -6.0456223958 -3.1444017794 0.0560957826 H -4.3582429441 -3.5315904647 -0.2634662913 H 3.6863638301 -2.9705171766 -2.9008123339 H 4.6588176457 -1.4980613313 -2.8942275886 H -3.9841708542 3.3329697660 1.9830021005 H -4.7380902481 3.7612665377 0.4502547867 H -5.6031542025 2.7247408304 1.5976068276 H 3.1131509550 -2.5407068444 -5.2538012324 H 4.0797744377 -1.0548142639 -5.2137951574 H 2.3536536984 -0.9794913110 -5.6090386200 H -5.8761513957 -0.4557140610 -4.0994667518 H -4.4858622670 -1.2584934832 -3.3443466177 H -4.2722827117 0.2980188802 -4.1870206170 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1111/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction tolpyralate CONF1111 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1111/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 tolpyralate CONF1111 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1111/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point tolpyralate CONF1111 water 0 1