%chk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dithiopyr CONF33 water 0 1 S 2.8914781076 1.0337877989 -1.6723353479 S -3.2276995911 1.1968598029 -1.1802160678 F 2.5544496001 -2.4850217252 -1.3577423134 F 3.4656238805 -1.5284183421 0.3382334428 F 2.3196400108 -3.3207149351 0.6099934384 F -1.9952930365 -3.7023667480 0.2336596071 F -3.2708524867 -2.1018789382 -0.5153992673 O 2.8912266299 1.2880782492 0.9409586948 O -3.3366036999 0.3605550917 1.3020441156 N 0.0235657114 -2.1088352791 0.2172860285 C -0.7495259718 2.8545932412 1.3289263796 C -0.2241533935 2.1791424189 0.0516812034 C -0.1495076354 0.6768056520 0.1067698433 C 1.0854155713 0.0149398323 0.0540634439 C -1.2899119797 -0.1253954527 0.2067071000 C -0.8071174544 4.3585740480 1.0991294536 C 0.0978466941 2.5187550799 2.5475772200 C 1.1092703746 -1.3704313670 0.0980078617 C -1.1460529389 -1.5111480557 0.2788671598 C 2.3484736747 0.8236090204 -0.0293837679 C -2.6732615783 0.4541710680 0.2971704343 C 2.3756372023 -2.1813039036 -0.0678835969 C -2.3490075729 -2.4178349298 0.4363335107 C 4.3801950672 2.0201933280 -1.4199708353 C -4.8618691196 1.7760599927 -0.6867137110 H 0.7576522952 2.5987204800 -0.1691860284 H -0.8550725481 2.4701584998 -0.7898198670 H -1.7693233314 2.5135546175 1.5222000308 H 0.1875913063 4.7645368413 0.9027062755 H -1.2065302323 4.8705553670 1.9753814238 H -1.4440836906 4.6091860275 0.2492265072 H -0.3144255187 2.9943347144 3.4381844987 H 0.1375867924 1.4458465516 2.7418454449 H 1.1211452003 2.8779728040 2.4277385433 H -2.8154519159 -2.3342537623 1.4185530377 H 4.7688362683 2.2543007234 -2.4090904516 H 5.1309929301 1.4593162342 -0.8703797651 H 4.1496891066 2.9497903152 -0.9056031431 H -4.7915962801 2.4979341312 0.1233231222 H -5.2892153181 2.2655259922 -1.5595558451 H -5.5008398945 0.9444459457 -0.4001248637 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dithiopyr CONF33 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF33/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 dithiopyr CONF33 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dithiopyr CONF33 water 0 1