%chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization bentazon CONF1 octanol 0 1 S -0.9037434162 -1.1752098951 -0.2159166974 O -0.6877111681 -1.3318872326 -1.6361399469 O -1.9700160832 -1.9083221394 0.4206359416 O -0.0692564697 2.4890430420 -0.0738512946 N -1.0502121365 0.4570447396 0.1264918685 N 0.4747594988 -1.4752853818 0.6376114038 C -2.4170520561 1.0458219739 0.1891848107 C 0.0601101201 1.2853778043 -0.0048461802 C 1.3954892637 0.6507957359 0.0051948154 C 1.5855614814 -0.6893802041 0.3514229030 C -3.1101335353 0.7322276030 1.5052942438 C -3.2590857218 0.7159557345 -1.0347354582 C 2.5131871175 1.4435207480 -0.2630526313 C 2.8682134327 -1.2179518414 0.4492481830 C 3.7871738861 0.9208040156 -0.1757077652 C 3.9596852792 -0.4110236365 0.1910770200 H -2.2250816439 2.1151789085 0.1674374871 H 0.6280219155 -2.4549326312 0.8633470640 H -2.4536806658 0.9332493008 2.3521873703 H -3.9817385741 1.3801152109 1.6032116017 H -3.4579475391 -0.2963427289 1.5724780315 H -3.5674940715 -0.3289450371 -1.0781877570 H -2.7386371054 0.9664791667 -1.9591821626 H -4.1697563145 1.3142481745 -0.9994117687 H 2.3732775871 2.4808712883 -0.5351250569 H 3.0016685292 -2.2574714921 0.7216493766 H 4.6447146409 1.5448186937 -0.3864667389 H 4.9555246460 -0.8274550586 0.2684271815 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction bentazon CONF1 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum bentazon CONF1 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/octanol/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point bentazon CONF1 octanol 0 1