%chk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Temephos CONF513 octanol 0 1 S 0.0387407145 -3.3621679096 0.1175877246 S -4.4351774117 1.2941610658 2.9651612544 S 3.7082695532 1.8893702240 -2.3196078061 P -5.3457922687 0.9944763125 1.3117849351 P 5.0939158356 1.2537934079 -1.1672846541 O -4.4129403176 0.5332018024 0.0639060556 O 5.0224727085 -0.3344886913 -0.8186114064 O -6.1033537083 2.2168203062 0.6274589111 O -6.4937069174 -0.0966189613 1.4254577178 O 6.6043839375 1.3522447928 -1.6584221790 O 5.1457614595 2.0017539110 0.2313067604 C -1.2435145470 -2.1433431130 0.1259279254 C 1.4933867489 -2.3980584309 -0.1664664513 C -3.3782194793 -0.3664466403 0.1367861062 C 3.8352446379 -0.9890349073 -0.5967493779 C -1.1733375910 -0.9586780112 -0.5999325964 C 1.8908308212 -1.4109505663 0.7317462274 C -2.3963502346 -2.4294141079 0.8491925087 C 2.2834391943 -2.6792747120 -1.2728952060 C -2.2298596227 -0.0642794646 -0.5778826063 C 3.0533246429 -0.6939486073 0.5124313613 C -3.4703721270 -1.5529717235 0.8466129859 C 3.4593670392 -1.9761791316 -1.4891100581 C -5.4543750006 3.4798225509 0.4438402084 C -7.2700826648 -0.5303653569 0.2984623713 C 7.0008812708 0.8679021870 -2.9458976507 C 6.1251709009 1.6978615489 1.2365852063 H -0.2952009524 -0.7157703050 -1.1829490026 H 1.2905112978 -1.1922496736 1.6051312652 H -2.4705818127 -3.3427885711 1.4253293617 H 1.9820127141 -3.4402269973 -1.9802144185 H -2.1654517333 0.8617231047 -1.1339569116 H 3.3522762154 0.0715880958 1.2166792050 H -4.3619603722 -1.8148573991 1.4001330514 H 4.0748727774 -2.1934215653 -2.3519900097 H -4.6356797232 3.4017252614 -0.2718044583 H -5.0750595438 3.8666173323 1.3899486221 H -6.2051340402 4.1621147440 0.0539320513 H -6.6395415489 -0.8174308930 -0.5421651223 H -7.8313256096 -1.4006417302 0.6286554000 H -7.9669749218 0.2455807112 -0.0144484696 H 6.4521226848 1.3743543423 -3.7399412481 H 8.0603783657 1.0862950166 -3.0477866377 H 6.8487616400 -0.2086493902 -3.0285522191 H 5.7731740945 2.1542920400 2.1576704275 H 6.2306825454 0.6245059700 1.3932907749 H 7.0918990274 2.1246353219 0.9728421770 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Temephos CONF513 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Temephos CONF513 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Temephos CONF513 octanol 0 1