%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF70/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization octhilinone CONF70 water 0 1 S -2.5730487315 0.3795183768 1.1324589908 O -2.9573068405 -0.0483581228 -2.5863179022 N -2.4512038179 -0.3731306126 -0.3795536812 C 2.0603954868 -0.7922097529 -0.2575896429 C 0.5869234173 -0.8286542325 0.1278163000 C 2.9345860404 -0.1454305191 0.8088111463 C -0.2844925916 -1.4820326931 -0.9359799375 C 4.4104286057 -0.0986111381 0.4363089228 C -1.7461550206 -1.6354586645 -0.5440347534 C 5.2784163966 0.5472326537 1.5089034529 C 6.7516073244 0.5925549364 1.1334791969 C -2.9807426087 0.3426237668 -1.4201030668 C -3.5464229379 1.5755212454 -0.9004516670 C -3.3908908286 1.7068935724 0.4271247787 H 2.1751817100 -0.2497190274 -1.2020252115 H 2.4119256506 -1.8118913087 -0.4477200589 H 0.2472752437 0.1936242156 0.3195767918 H 0.4741882662 -1.3718138089 1.0726347358 H 2.8166083598 -0.6903652230 1.7517225516 H 2.5772261354 0.8720955782 1.0009089805 H 0.0919910426 -2.4872472876 -1.1462608253 H -0.2164173608 -0.9259592516 -1.8748679962 H 4.5311396992 0.4482886127 -0.5052067975 H 4.7699926069 -1.1153889485 0.2437201988 H -1.8367651005 -2.1991016392 0.3858977178 H -2.2833689827 -2.2060101932 -1.3011667921 H 4.9192112772 1.5627827080 1.7015577530 H 5.1578445096 0.0004651060 2.4490978415 H 7.3510949613 1.0586079465 1.9166744967 H 7.1502847989 -0.4103036939 0.9686006554 H 6.9100758437 1.1628092143 0.2161373024 H -4.0349045732 2.2994426263 -1.5346188217 H -3.7161147692 2.5239895622 1.0540827783 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF70/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction octhilinone CONF70 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF70/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum octhilinone CONF70 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF70/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point octhilinone CONF70 water 0 1