%chk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF267/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrazophos CONF267 octanol 0 1 S 3.2464348216 0.5749406461 2.0234227500 P 3.2536293481 0.0437954484 0.1829047440 O 1.8990391393 0.3845570295 -0.6617944409 O 3.3928512358 -1.5014966116 -0.1464634153 O 4.3313730984 0.7014682249 -0.7727414141 O -5.1814526312 1.0410928114 -1.1904340113 O -6.0635754295 -0.4028031559 0.2576098385 N -1.4199357586 0.1064039194 -0.3132228357 N -2.0804841678 -1.5214053017 1.2742502500 N -0.3358539281 0.6633130357 -0.8602189381 C -1.1155039696 -0.8706460663 0.6175716439 C -3.6936728115 -0.2386483500 0.0577383348 C -2.6865168275 0.4191440490 -0.5992340476 C -3.3330608610 -1.2356467585 1.0300461715 C 0.6595132103 0.0289792003 -0.2769637220 C 0.2616554051 -0.9425909682 0.6519755965 C -4.3381060368 -2.0022307611 1.8255432307 C -5.0986172123 0.1039368509 -0.2603495639 C 4.1876783604 -2.4049922866 0.6481191120 C 4.7737028493 2.0726296785 -0.6666064989 C -6.4870153243 1.4827865016 -1.5993268982 C 5.6694343817 -2.1688183305 0.4907877318 C 6.2745607742 2.1132348505 -0.7855361449 C -6.2975816378 2.5413507837 -2.6555615187 H -2.8332337009 1.1875559608 -1.3443829768 H 0.8600685869 -1.5977211009 1.2610006337 H -4.9993466198 -2.5879802819 1.1876399521 H -3.8139244115 -2.6795041327 2.4959330800 H -4.9672258001 -1.3419708931 2.4219377018 H 3.9111376357 -3.3956088032 0.2919432895 H 3.8848443023 -2.3267624256 1.6941777331 H 4.4496736872 2.4989468023 0.2848669355 H 4.2933501733 2.6329105532 -1.4692593371 H -7.0545244778 0.6362309077 -1.9911083912 H -7.0250132037 1.8821390382 -0.7371655635 H 5.9724934612 -2.1929420461 -0.5560314202 H 6.2074569766 -2.9612247000 1.0122556332 H 5.9849214667 -1.2201298475 0.9262643935 H 6.6078902028 3.1505107979 -0.7412921770 H 6.6164860150 1.6928151990 -1.7316103228 H 6.7534491997 1.5729792319 0.0315736571 H -7.2749247329 2.8962261240 -2.9829871187 H -5.7437489121 3.3991892383 -2.2728876489 H -5.7758388764 2.1508598119 -3.5298252977 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF267/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 pyrazophos CONF267 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF267/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 pyrazophos CONF267 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/octanol/CONF267/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyrazophos CONF267 octanol 0 1