%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization dymron CONF3 octanol 0 1 O -0.3763944581 -2.6750097075 1.0521299443 N 1.5984435563 -1.8520878197 0.3644778384 N -0.3682118751 -0.7634494916 -0.1923828713 C 2.5247402350 -1.0511033744 -0.4364746719 C 2.3974109860 0.4300235627 -0.0780245571 C 2.3296664973 -1.3372251795 -1.9275944719 C 3.9321446482 -1.5066640493 -0.0379827616 C 2.2849919381 0.8041343346 1.2620912679 C 2.4271330436 1.4325621438 -1.0427600009 C 0.2416965547 -1.8135253354 0.4363632287 C 2.2069105492 2.1383832257 1.6253246978 C 2.3472932847 2.7729827341 -0.6798199335 C 2.2369879686 3.1313632480 0.6535563032 C -1.7178274016 -0.4020343924 -0.1366607639 C -2.0266489000 0.9214341463 -0.4665293135 C -2.7646355264 -1.2619394889 0.1894422913 C -4.3891033321 0.5259086890 -0.1182509382 C -3.3335359834 1.3705163711 -0.4598721615 C -4.0710683754 -0.7880946796 0.2007507637 C -5.8050747446 1.0203389446 -0.1144011518 H 1.3667666693 -0.9949162583 -2.3079342787 H 3.1096970293 -0.8719124803 -2.5298091744 H 2.3877792910 -2.4128179533 -2.0947315982 H 4.1064596912 -1.3756395075 1.0306844787 H 4.6819002883 -0.9269979761 -0.5749261248 H 4.0822626161 -2.5601822071 -0.2843234625 H 1.9865617848 -2.6843808083 0.7826464347 H 2.2509468977 0.0434593399 2.0325025377 H 2.5095257699 1.1846618177 -2.0924735354 H 2.1181347940 2.4050552096 2.6708398560 H 2.3693332836 3.5354768090 -1.4481617010 H 2.1717568541 4.1741914460 0.9362733761 H -1.2292202047 1.6098880069 -0.7255262722 H -2.5812180124 -2.2956801898 0.4323940321 H -3.5336701113 2.4039901636 -0.7192550650 H -4.8639601414 -1.4777729428 0.4665925274 H -6.1555210008 1.2401257034 -1.1252563224 H -5.9088397720 1.9399024457 0.4640591320 H -6.4851156922 0.2833743025 0.3124576495 H 0.2251997767 -0.0365427407 -0.5635332593 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octanol/CONF3/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 dymron CONF3 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octanol/CONF3/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 dymron CONF3 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octanol/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point dymron CONF3 octanol 0 1