%chk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dithiopyr CONF15 water 0 1 S 3.2380548004 0.6888176817 1.5839308888 S -3.5576696039 0.6319402259 -0.8525724756 F 3.3323091588 -1.4276105129 -1.1595923145 F 2.9427599868 -2.5658409664 0.6258173476 F 2.1609595592 -3.2232918703 -1.2646628497 F -2.8382492914 -2.4777737277 -1.2334206583 F -3.2104240735 -2.0820114684 0.8865284673 O 2.8089486823 1.4569209146 -0.8936562844 O -2.8586596975 0.8575706949 1.6697403651 N 0.0514214934 -2.0858554630 -0.2548301702 C -0.7866666174 3.0353522521 -0.3352769954 C -0.0983239505 2.1043915163 0.6779705455 C -0.0561009528 0.6450412396 0.3098750893 C 1.1540324765 0.0033916167 0.0219133607 C -1.2148368452 -0.1407561334 0.2698480269 C -0.2311928711 2.8805938722 -1.7431808115 C -0.6546596932 4.4713187173 0.1551003268 C 1.1455943244 -1.3566969728 -0.2623274252 C -1.1029544212 -1.5005253593 0.0017172794 C 2.4300373629 0.7992512869 0.0421985095 C -2.5501185884 0.4784020554 0.5675346788 C 2.4066470854 -2.1493150804 -0.5255043220 C -2.2606694618 -2.4636483948 -0.0039188439 C 4.6479823020 1.7833632189 1.3269217320 C -5.0166794510 1.4205233275 -0.1496472831 H -0.5984078711 2.2000244311 1.6436928550 H 0.9137054955 2.4770050983 0.8400844740 H -1.8528307162 2.8013474810 -0.3678636465 H -0.3412894716 1.8625414386 -2.1209380767 H 0.8271901426 3.1423920600 -1.7844283420 H -0.7586460582 3.5403408262 -2.4333034885 H -1.1776584454 5.1578434730 -0.5119536421 H -1.0771064477 4.5945874341 1.1536576690 H 0.3923907968 4.7796176047 0.1951939645 H -1.9322851356 -3.4732724772 0.2411819187 H 4.3204111189 2.7678771402 1.0034740728 H 5.3452063961 1.3622211053 0.6081444284 H 5.1453406343 1.8786237458 2.2890894989 H -4.7705466046 2.3913202025 0.2743774440 H -5.7171550592 1.5611964319 -0.9703885887 H -5.4791947760 0.7852696523 0.6020105284 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF15/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 CONF15 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF15/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 CONF15 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dithiopyr CONF15 water 0 1