%chk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF225/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization lactofen CONF225 water 0 1 Cl -1.2498668247 1.9663016019 2.7374648715 F -5.8169023842 1.4318902517 0.1683869714 F -5.3918722938 1.4353471744 -1.9380979149 F -5.0352485820 -0.3367325911 -0.7728366319 O 2.6645820900 -2.2423697319 0.2213143851 O 0.2881798975 2.7157564881 0.3785946022 O 0.1812427567 -2.9063516509 0.3705399153 O 1.9823043763 -1.8880097088 -1.8847334841 O 0.5055292387 -5.0165045823 -0.3024530047 O 4.8978443525 -1.1594613580 -1.1810228253 O 6.0142398819 0.5461303577 -0.5487706211 N 4.9712697388 -0.0312945019 -0.7418104434 C 2.5316274655 -0.0328346785 -0.5014359633 C 2.4148121732 -3.6438743601 0.1012735129 C 1.3934863101 1.9935658941 0.0869552131 C 3.7387309496 0.6528698542 -0.4378157800 C 1.3529413956 0.6429061595 -0.2391274854 C 2.6054924794 2.6736758988 0.1544393168 C 2.3960103265 -1.4866212266 -0.8300758408 C -0.9575823273 2.2388291733 0.0758780323 C 3.7775953515 2.0014531466 -0.1081946908 C -3.5519723431 1.4556545601 -0.4696249167 C 3.0106685075 -4.3174189383 1.3223828080 C -1.8163952918 1.9032039486 1.1145202721 C -1.3876373556 2.1513478830 -1.2369181136 C 0.9244985491 -3.9306923634 0.0185657042 C -3.1196811611 1.5234256130 0.8473289049 C -2.6841370952 1.7534012655 -1.5120761889 C -4.9502901372 1.0016952705 -0.7543769650 C -1.2543766144 -3.0497868768 0.3520740981 C -1.8518892869 -1.6857307602 0.5805444867 H 2.8847059607 -4.0372731104 -0.8033754209 H 0.4131658832 0.1070319809 -0.2729470658 H 2.6251226901 3.7253481290 0.4052186457 H 4.7150229484 2.5367192417 -0.0697180028 H 4.0836007423 -4.1341088937 1.3636777816 H 2.8592510539 -5.3934728446 1.2576591112 H 2.5540320013 -3.9588178434 2.2447316507 H -0.7129934410 2.4083658872 -2.0431780236 H -3.7769072925 1.2757534381 1.6701359866 H -3.0026320753 1.6950808781 -2.5433993381 H -1.5475302473 -3.7499782982 1.1360909952 H -1.5688378632 -3.4581797580 -0.6092578538 H -1.5966985998 -0.9978123090 -0.2263449517 H -1.5288174794 -1.2543495435 1.5282728533 H -2.9373127926 -1.7760855481 0.6079740516 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF225/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction lactofen CONF225 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF225/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 lactofen CONF225 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/lactofen/gaussian/water/CONF225/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point lactofen CONF225 water 0 1