%chk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF398/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Terbufos CONF398 octanol 0 1 S 1.8402196087 0.2271129482 1.2221985616 S -0.0701795906 -1.0127541495 -0.8756811276 S -2.7488671991 0.4132316616 -2.0907682086 P -1.7030197859 0.2156440116 -0.4884790772 O -2.4349875840 -0.3366271821 0.8205708702 O -1.1262741101 1.5437174088 0.1894536119 C 3.4728162839 -0.2484581212 0.5101956487 C 3.3912748348 -0.4258710907 -0.9989732048 C 4.3716790181 0.9368316424 0.8513593296 C 4.0001382938 -1.5127402462 1.1741001971 C 0.7415192752 -1.1158490688 0.7655769499 C -3.4713472504 -1.3355787556 0.7675464166 C -0.3614800608 2.4729066404 -0.6010898648 C -2.9484509817 -2.7230948928 0.4849127990 C 0.0502786022 3.6206727491 0.2816135680 H 2.7737140280 -1.2787866646 -1.2836527709 H 2.9924773656 0.4614796252 -1.4910562231 H 4.3918921987 -0.6099628604 -1.3987301545 H 4.4428984806 1.0982785520 1.9285664582 H 4.0170739800 1.8606690041 0.3909887559 H 5.3808729031 0.7480994304 0.4796356207 H 5.0001507753 -1.7398084550 0.7959464633 H 4.0679650659 -1.4006152457 2.2565229595 H 3.3766590227 -2.3829055478 0.9622924467 H 1.2664739867 -2.0714385109 0.7679977923 H -0.0265428252 -1.1906174079 1.5346990123 H -3.9392138116 -1.2940740169 1.7500376024 H -4.2195150657 -1.0414384058 0.0284735595 H 0.5158772165 1.9670940534 -1.0104948468 H -0.9737424177 2.8230644586 -1.4355100028 H -2.5658477468 -2.8248489900 -0.5301147331 H -2.1624581942 -3.0099994345 1.1843917788 H -3.7689337050 -3.4330431262 0.5993362834 H -0.8139660169 4.1440761534 0.6914741599 H 0.6819826611 3.2860255430 1.1042821119 H 0.6218826108 4.3353781454 -0.3112115285 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF398/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 Terbufos CONF398 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF398/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 Terbufos CONF398 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/octanol/CONF398/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Terbufos CONF398 octanol 0 1