%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF30/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization benalaxyl CONF30 octanol 0 1 O 1.9741833536 1.5003047247 -1.0455171400 O 1.7395798525 0.8373702428 1.7247102490 O 3.9891115741 0.7385048861 -0.4715061275 N 0.8218121070 -0.6124371515 0.2794907760 C 2.1080382136 -0.7673795593 -0.3978023712 C -0.2295600257 -1.5072215440 -0.0768678665 C -0.9493841874 -1.2727048517 -1.2581435001 C -0.5071875234 -2.6141490355 0.7344972398 C 0.7501288451 0.2327644791 1.3380503709 C -0.6099692805 0.4746680869 1.9623816253 C 3.0254536314 -1.7777992993 0.2694377118 C 2.8024381261 0.5738553450 -0.6000940004 C -1.9504072249 -2.1682783642 -1.6126747062 C -1.5230536560 -3.4848412150 0.3427877345 C -1.4652857459 1.3153117669 1.0476530595 C -0.6804786875 -0.0826165410 -2.1266612363 C 0.2017844071 -2.8939931346 2.0284843469 C -2.2371946762 -3.2691350836 -0.8206814321 C -1.0393687124 2.5848922686 0.6605978518 C -2.6746963892 0.8351527142 0.5580725562 C -1.8077557251 3.3551936230 -0.1990305659 C -3.4451493223 1.6047526772 -0.3030841744 C -3.0130292536 2.8658580927 -0.6861770050 C 2.4943548701 2.8122215552 -1.2324316947 H 1.8840959064 -1.1347387234 -1.4047341112 H -0.4374104443 0.9936935711 2.9059521980 H -1.1243628369 -0.4558655707 2.2000131793 H 3.3174406163 -1.4686288364 1.2720550233 H 2.5312283773 -2.7469161766 0.3321653248 H 3.9294067312 -1.9191308014 -0.3211297689 H -2.5201266708 -1.9940458542 -2.5172271501 H -1.7494576085 -4.3433330285 0.9640502049 H 0.2371520582 -0.1992056746 -2.7067314935 H -1.4911505716 0.0571564079 -2.8397350982 H -0.5820117024 0.8320877905 -1.5468697430 H 1.0773258237 -2.2733122074 2.1967866471 H -0.4698409220 -2.7432536768 2.8763699044 H 0.5286841574 -3.9335271231 2.0702030196 H -3.0222263551 -3.9560825771 -1.1101314121 H -0.0999513134 2.9771345310 1.0326732087 H -3.0169012143 -0.1516387642 0.8455991266 H -1.4655251017 4.3407503094 -0.4881169902 H -4.3835536213 1.2152161994 -0.6767816782 H -3.6120655235 3.4662741302 -1.3588878963 H 2.8842984580 3.2227240680 -0.3003395874 H 1.6590693350 3.4214927497 -1.5677031867 H 3.2773343879 2.8330804979 -1.9914266317 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF30/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 CONF30 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF30/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 CONF30 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octanol/CONF30/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 CONF30 octanol 0 1