%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF158/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization azoxystrobin_E CONF158 water 0 1 O -1.9199260449 -0.8666507656 1.6535604485 O 2.6835526130 -1.3174674337 0.4072177770 O -0.9791953634 -0.1331602735 -3.1092833480 O -3.8826682364 -0.9582250708 -0.4774845171 O 0.1321979258 1.1479236454 -1.6548887402 N -0.9549711994 -2.8365167729 1.2748945127 N 1.3172816682 -3.0559052989 0.6572018218 N 3.4050588803 -0.3213463532 -2.8179320840 C -2.0222369393 1.0515034222 0.2062512624 C -1.9954162481 0.5031352969 1.4872911067 C -1.9418202298 0.2130678990 -1.0072509397 C -2.1346033977 2.4373389703 0.1063047650 C -2.0976881070 1.2836525676 2.6257865614 C -2.2346077362 3.2355843450 1.2348038380 C -2.2241994242 2.6580410518 2.4967494138 C -0.8025594540 -1.5231028327 1.3138270316 C -0.8301599875 0.4593866443 -1.9301024061 C -2.8529897171 -0.7442373199 -1.2749371687 C 0.4046668493 -0.8900628155 1.0538941632 C 1.4427045114 -1.7425185529 0.7231475174 C 3.0735581669 -0.0242504700 0.6359288082 C 3.4822879483 0.7244484695 -0.4654606813 C 3.1461439422 0.5032346436 1.9116226305 C 3.9722131681 2.0178671654 -0.2850660595 C 3.6259148990 1.7938661255 2.0795288465 C 4.0371597824 2.5505055244 0.9889472076 C 0.1187591909 -3.5306402052 0.9455914588 C 0.0440051056 0.0575850904 -4.0857328210 C -4.6692940311 -2.1174583107 -0.7464288642 C 3.4215799435 0.1493758375 -1.7653476636 H -2.1619812899 2.8930313133 -0.8753333063 H -2.0810999576 0.8161558929 3.6017498219 H -2.3304331761 4.3075650097 1.1271789476 H -2.3088733087 3.2738338241 3.3818834863 H -2.7775385859 -1.3747690394 -2.1564638264 H 0.5204872172 0.1826188754 1.1026887154 H 2.8419513765 -0.0885444894 2.7651707057 H 4.2968791300 2.5905842774 -1.1428365546 H 3.6880724604 2.2073704489 3.0767696922 H 4.4173930544 3.5519038314 1.1337071316 H 0.0051785566 -4.6064499833 0.9075486601 H 0.1924249649 1.1142151741 -4.3078857308 H 0.9889545006 -0.3823670882 -3.7699468855 H -0.3039929918 -0.4483702576 -4.9817798573 H -5.5849182521 -2.0191859547 -0.1702309383 H -4.1419443853 -3.0191481098 -0.4344479713 H -4.9184219724 -2.1886314222 -1.8058312256 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF158/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction azoxystrobin_E CONF158 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF158/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 azoxystrobin_E CONF158 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF158/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point azoxystrobin_E CONF158 water 0 1