%chk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization benefin CONF13 octanol 0 1 F 4.4934533007 -1.0615448557 -0.0152629884 F 4.1954974726 0.2900209714 1.6292324162 F 4.5400184085 1.0668214649 -0.3429658890 O 0.2502771562 3.4320107516 -0.9224112386 O 0.0763745894 -3.2980798137 0.4093200216 O -1.2249942811 2.6892631777 0.4329214303 O -0.8550093329 -2.5946898848 -1.3818479237 N -1.7200475536 0.0409493654 -0.5520252808 N -0.2567391549 2.5486725613 -0.2730374992 N -0.1900593194 -2.4314296700 -0.3885142733 C -2.5929974891 -0.8159914240 0.2414565373 C -3.7022729301 -0.0388816653 0.9426918348 C -0.3772907194 0.0568303264 -0.3485984725 C -2.3386213581 0.8584643893 -1.5911501433 C -4.5061988198 -0.9530492438 1.8592906041 C 0.3882113411 1.2426523967 -0.2915977192 C 0.3915620586 -1.1133031608 -0.1712908400 C -3.1427898681 0.0249064434 -2.5760238632 C 2.4484590355 0.0814061746 0.0739791794 C 1.7598080703 1.2644203002 -0.1332241171 C 1.7479822123 -1.1123182576 0.0813604011 C -5.6558579098 -0.2334804518 2.5463962169 C 3.9213004510 0.0944198880 0.3326736260 H -3.0358331751 -1.6078581750 -0.3691514082 H -1.9959878573 -1.3015957303 1.0155017379 H -4.3740770184 0.4165656067 0.2095546078 H -3.2651938903 0.7780768135 1.5233185866 H -2.9768097144 1.6327498005 -1.1589612109 H -1.5523248990 1.3648496435 -2.1517104453 H -3.8415910520 -1.3833778367 2.6145090391 H -4.8962824223 -1.7965585527 1.2814203997 H -3.5169190019 0.6772400958 -3.3658664652 H -2.5293012392 -0.7473976049 -3.0397402657 H -4.0081848522 -0.4519188174 -2.1154489171 H 2.2756437909 2.2157536724 -0.1110365788 H 2.2602629000 -2.0555912188 0.2174624265 H -6.3738630971 0.1537592416 1.8209047032 H -6.1962174209 -0.9005137759 3.2196831760 H -5.2991857444 0.6113658241 3.1388850065 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF13/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 benefin CONF13 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF13/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 benefin CONF13 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/octanol/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point benefin CONF13 octanol 0 1