%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pydiflumetofen CONF6 octanol 0 1 Cl -0.0122265777 -1.2380027176 2.7028743982 Cl -3.7121720284 -0.9502705480 -1.2551696240 Cl -2.0142894261 3.4692819684 1.2075026135 F 2.2445851922 3.2080667083 -2.1650925352 F 0.2820587979 2.6880136844 -1.3713716788 O 1.3238867964 -2.6835465728 0.1691277168 O -0.0881662740 -0.2576274265 -1.8663853709 N 0.4873154800 -2.1185613163 -0.7568805484 N 3.3905471362 0.8050126690 0.7222291106 N 3.0643845462 1.7738054044 -0.1254854834 C -0.8205714646 -2.7541880017 -0.8601965257 C -1.6739545199 -2.4949624360 0.3990444885 C -0.7177886793 -4.2428506796 -1.1414805264 C -1.8265032859 -1.0312397437 0.6880823835 C 0.6639511003 -0.8005801940 -1.0694398498 C 1.7710707059 -0.0399663694 -0.4758556478 C -1.0656373801 -0.3602206007 1.6463477946 C -2.6852649093 -0.2257762519 -0.0640723598 C 2.0834395437 1.2894254508 -0.8515490929 C 2.6563408326 -0.2973564546 0.5588963260 C -1.1082838682 1.0146611638 1.8208120514 C -2.7640164751 1.1465965749 0.0786816168 C 1.4301960283 2.1558425529 -1.8762566923 C -1.9525329552 1.7555507095 1.0186020086 C 2.3977637837 -3.3781698128 -0.4564404036 C 4.4949912852 0.9891980028 1.6338538887 H -1.3019301298 -2.2849919679 -1.7157278257 H -1.2336802803 -3.0130754534 1.2504055121 H -2.6528156307 -2.9507235061 0.2414167405 H -0.2686607736 -4.7957647059 -0.3158059377 H -0.1460564100 -4.4379858474 -2.0486943882 H -1.7186127583 -4.6470043779 -1.2955896716 H 2.8086316738 -1.1548758227 1.1879410927 H -0.4918011789 1.4926670716 2.5685094276 H -3.4363529623 1.7280095655 -0.5359231269 H 1.1978711529 1.6387310918 -2.8035615264 H 2.9960155288 -3.7930904509 0.3536050560 H 2.0467746451 -4.1949114741 -1.0889508484 H 3.0245470926 -2.7106195396 -1.0529817644 H 5.4452483236 0.8568371468 1.1165572165 H 4.4530371604 1.9904100535 2.0575515685 H 4.4220726352 0.2613853879 2.4384316397 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF6/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 pydiflumetofen CONF6 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF6/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 pydiflumetofen CONF6 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/pydiflumetofen/octanol/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pydiflumetofen CONF6 octanol 0 1