%chk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dithiopyr CONF11 water 0 1 S 2.8838430824 1.0516179036 -1.5982955918 S -3.0482054147 1.0463843189 -1.5757736120 F 3.4663789585 -1.4342340994 0.6906938678 F 2.3735443294 -3.2811428167 0.6570780032 F 2.8688428280 -2.2970485689 -1.1892233399 F -3.1673096446 -2.1156588036 -0.8822294888 F -2.8152603924 -2.6116729295 1.2150694672 O 2.8738138389 1.4193858142 1.0033054263 O -3.4291448699 0.3603955024 0.9295517721 N 0.1069040419 -2.1118617674 0.0865295845 C -0.0914225080 2.6612052903 1.7354823922 C -0.2577847701 2.1555470142 0.2876747309 C -0.1541430301 0.6646402527 0.1533077384 C 1.1058644832 0.0462009156 0.1349999290 C -1.2705351330 -0.1692135555 0.0684744209 C -1.2320434484 2.2211291695 2.6414411588 C 0.0260067162 4.1793056274 1.7090723446 C 1.1742630956 -1.3374862612 0.1162543587 C -1.0837820516 -1.5510903961 0.0495465872 C 2.3445562531 0.8958003803 0.0570979176 C -2.6632071089 0.3924576872 -0.0003607771 C 2.4831321261 -2.0941522307 0.0741591467 C -2.2210767712 -2.5356636552 -0.0046036742 C 4.3383582006 2.0958289124 -1.3970187386 C -4.7345780319 1.6231771173 -1.3028882544 H 0.5014153928 2.6250190728 -0.3432606895 H -1.2149884386 2.5122100430 -0.0945967918 H 0.8369106550 2.2558300433 2.1427463909 H -1.3110960618 1.1354732595 2.7144713147 H -2.1898640661 2.6104849779 2.2899097278 H -1.0746599526 2.5989183686 3.6529516874 H -0.8777065569 4.6376718000 1.3008213889 H 0.1723415461 4.5757406551 2.7148080198 H 0.8700795055 4.5038975459 1.0983170382 H -1.8794165170 -3.5280884028 -0.2968901412 H 4.7241545398 2.2823931594 -2.3985819408 H 5.1026412140 1.5877902851 -0.8111541238 H 4.0747000761 3.0460678073 -0.9362358520 H -5.0796929912 2.0295499464 -2.2510059934 H -5.3847927656 0.8002879585 -1.0149574793 H -4.7627534126 2.4075561919 -0.5504009523 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF11/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 CONF11 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF11/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 CONF11 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dithiopyr CONF11 water 0 1