%chk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dimethomorph_E CONF3 water 0 1 Cl -2.8499576043 -4.2949830934 -0.8306678282 O -4.6125078558 2.6513615131 -1.2681842449 O -1.9897454603 1.8907983918 2.7198613086 O 4.6463022368 -1.6658798827 0.1965147395 O 5.8149387690 0.5033174308 -0.5455657085 N -2.6583829228 1.7516192336 0.5629330467 C -2.4100867871 1.7051142728 -0.8672598434 C -4.0735341278 1.6930378600 0.8916675328 C -3.2366678016 2.7700412981 -1.5659106491 C -4.8380014178 2.7525830598 0.1233182306 C -1.7192873708 1.7667171727 1.5228033836 C 0.3027248076 0.6001918105 0.5721058840 C -0.2868850109 1.6646630336 1.1341806206 C 1.7455858689 0.6105015395 0.2577687736 C -0.4615110756 -0.6228697436 0.2399888257 C 2.4959248540 -0.5682458936 0.3736790007 C 2.3874162550 1.7706524486 -0.1480945811 C 3.8511133022 -0.5785269003 0.1050315355 C -0.3697715491 -1.1853946482 -1.0332834005 C -1.2889395269 -1.2325685556 1.1802362143 C 4.4943818123 0.6095428799 -0.2972745716 C 3.7519158299 1.7718431181 -0.4193286294 C -1.1068821651 -2.3071792120 -1.3731060344 C -2.0289222685 -2.3597209165 0.8573727157 C -1.9335855219 -2.8842990541 -0.4206650718 C 4.0471695307 -2.8992018277 0.5478767391 C 6.5125656689 1.6713735276 -0.9393022717 H -2.6698013746 0.7154701329 -1.2555707881 H -1.3599379373 1.8856872726 -1.0826272070 H -4.2218831159 1.8397089701 1.9580015868 H -4.4529961325 0.6981868521 0.6356589743 H -2.8667544403 3.7654511183 -1.2859578688 H -3.1236352896 2.6626444865 -2.6453926130 H -5.9077825103 2.6242261614 0.2926038707 H -4.5570913273 3.7497715559 0.4874216812 H 0.3173244190 2.5072386763 1.4533516171 H 2.0019556906 -1.4760939474 0.6935850048 H 1.8285171190 2.6878338908 -0.2800211735 H 0.2724573007 -0.7348542174 -1.7793028828 H -1.3493200585 -0.8423668595 2.1879021341 H 4.2173673350 2.6932478654 -0.7415609875 H -1.0361535769 -2.7233855668 -2.3688272195 H -2.6620854331 -2.8242464265 1.6009521016 H 3.2769743865 -3.1972763529 -0.1680604096 H 3.6095966644 -2.8704646723 1.5489368997 H 4.8415318236 -3.6418351745 0.5358906229 H 6.1300567226 2.0777206002 -1.8787698135 H 7.5494960618 1.3771249823 -1.0825011841 H 6.4706969217 2.4483712294 -0.1721775660 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dimethomorph_E CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF3/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 dimethomorph_E CONF3 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dimethomorph_E CONF3 water 0 1