%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization benalaxyl CONF27 octanol 0 1 O 1.9566588475 1.4718201268 -1.0826717954 O 1.7777910991 0.8306829613 1.7008069744 O 3.9853019670 0.7181584542 -0.5483913728 N 0.8257669897 -0.6166470446 0.2761754213 C 2.1059841317 -0.7864630359 -0.4093567873 C -0.2402573635 -1.4994763055 -0.0666154662 C -0.9606968679 -1.2683748845 -1.2486999525 C -0.5336471504 -2.5918282938 0.7584889852 C 0.7764860605 0.2348346137 1.3311567971 C -0.5713835826 0.4958845614 1.9739482982 C 3.0293413595 -1.7816430510 0.2731149245 C 2.7958982303 0.5520310343 -0.6460701768 C -1.9768492366 -2.1518982708 -1.5891421336 C -1.5680505032 -3.4481908419 0.3828329180 C -1.4394640217 1.3237308634 1.0603721290 C -0.6825292682 -0.0894006925 -2.1294326099 C 0.1785012599 -2.8731140381 2.0504929225 C -2.2818764176 -3.2362001831 -0.7811224918 C -1.0173234748 2.5863823841 0.6471559576 C -2.6565165341 0.8375677212 0.5963700653 C -1.7973572875 3.3443046115 -0.2131320127 C -3.4386822446 1.5946323912 -0.2653813571 C -3.0105115563 2.8491020463 -0.6745984015 C 2.4676443404 2.7813789927 -1.3058092856 H 1.8735930460 -1.1774921292 -1.4054094639 H -0.3783389067 1.0310312628 2.9045175985 H -1.0856368484 -0.4274832672 2.2385033358 H 3.3228361249 -1.4536619080 1.2691522947 H 2.5381757988 -2.7508395019 0.3554017191 H 3.9321745473 -1.9310964083 -0.3172906065 H -2.5453489465 -1.9800393817 -2.4948915744 H -1.8073607299 -4.2940338246 1.0165728847 H 0.2674009825 -0.1843363450 -2.6597084447 H -1.4604127279 0.0093378706 -2.8859066700 H -0.6448575283 0.8393939020 -1.5626022782 H 1.0645746214 -2.2646208504 2.2097722058 H -0.4865835332 -2.7074989303 2.9011075793 H 0.4900683701 -3.9173989889 2.0964609959 H -3.0800055052 -3.9127319483 -1.0591009193 H -0.0716597827 2.9828627684 0.9985995368 H -2.9946612979 -0.1447080189 0.9043252379 H -1.4573947732 4.3243208878 -0.5234707129 H -4.3829879693 1.2003348742 -0.6188154173 H -3.6186753618 3.4398431782 -1.3477311331 H 2.8699896510 3.2135410471 -0.3889554652 H 1.6239813975 3.3790048503 -1.6409674676 H 3.2385502403 2.7900941555 -2.0770799639 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF27/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 benalaxyl CONF27 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF27/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 benalaxyl CONF27 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point benalaxyl CONF27 octanol 0 1