%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF35/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrifenox_E CONF35 octanol 0 1 Cl -0.1890160393 -1.2182390057 2.8405833632 Cl -4.4911163280 -1.7685281366 -0.3052377638 O 3.4334753388 -0.7765983111 -0.1831964948 N 2.1480741381 -1.2191413743 -0.2348624966 N -0.1347787651 3.5007811969 -1.1866954152 C 1.6170552659 0.9185385461 0.9132928054 C 1.3142555717 -0.4267932371 0.3029918609 C -0.1097033584 -0.8129921846 0.1684032797 C 1.3958190040 1.9850044714 -0.1268234858 C -0.9007386172 -1.1398363770 1.2657329256 C -0.7111890470 -0.8087883015 -1.0864804604 C 2.3973532788 2.3776136460 -1.0072538308 C 0.1483808262 2.5854291611 -0.2702059344 C -2.2465354000 -1.4391805569 1.1359525651 C -2.0543239820 -1.1038164754 -1.2484848955 C -2.8103236215 -1.4097062455 -0.1293695375 C 2.1138907862 3.3369628569 -1.9656328876 C 0.8332435796 3.8654042792 -2.0179993171 C 4.3007180093 -1.7429481513 -0.7465277032 H 0.9502925034 1.0909022429 1.7587363539 H 2.6359731409 0.9580355169 1.2960838608 H -0.1169625177 -0.5592895500 -1.9553880622 H 3.3872496883 1.9435193235 -0.9422342211 H -0.6601257686 2.3151116348 0.4028069669 H -2.8399313273 -1.6954390920 2.0025384434 H -2.5001881882 -1.0873490576 -2.2331412711 H 2.8707656200 3.6723992031 -2.6615205022 H 0.5797361130 4.6145374153 -2.7597308048 H 5.3027495680 -1.3212809089 -0.6896240426 H 4.0595978192 -1.9426945795 -1.7930264158 H 4.2802610713 -2.6819897005 -0.1884057595 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF35/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 pyrifenox_E CONF35 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF35/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 pyrifenox_E CONF35 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF35/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyrifenox_E CONF35 octanol 0 1