%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ferimzone_E CONF14 water 0 1 N -0.1924255495 1.2901223004 0.6430412787 N 0.3039208050 0.1464977049 0.1446499261 N 1.9284542427 -1.1846049737 -0.6910409974 N 2.4366030498 1.0430387356 -0.0248489304 C -2.3854550678 0.2093927672 0.7557005085 C -3.1344734136 0.0656913562 -0.4181411480 C -1.4368459343 1.3450464676 0.9208563718 C -2.5338460666 -0.7016825966 1.7988640597 C -4.0291576685 -0.9985767135 -0.5041622898 C -3.0109335120 1.0446651807 -1.5481656974 C -3.4320360107 -1.7531980330 1.6972588212 C -4.1824314317 -1.8991910306 0.5397244859 C -1.9950303867 2.6154897763 1.4668860219 C 3.1948508871 -1.3728385141 -1.0388146357 C 3.7063493419 0.8470886034 -0.3725459955 C 1.6150933752 0.0154712736 -0.1995643913 C 4.1390640907 -0.3644441220 -0.8903523965 C 3.5818370254 -2.7028597490 -1.5966316183 C 4.6609525240 1.9812235149 -0.1929629737 H -1.9450744698 -0.5795198434 2.7000975309 H -4.6151863948 -1.1216646794 -1.4070898020 H -3.5953609527 1.9465784395 -1.3522790322 H -1.9805790920 1.3599957414 -1.7127433845 H -3.3796693998 0.6153643045 -2.4788538807 H -3.5414450914 -2.4536509685 2.5146016103 H -4.8858111604 -2.7164745769 0.4463690699 H -1.2313267863 3.3871841824 1.5480129672 H -2.8003890172 2.9882324008 0.8296030701 H -2.4303480121 2.4493697153 2.4548545730 H 5.1721878041 -0.5179291356 -1.1713064468 H -0.2928981754 -0.6591843472 -0.0058707971 H 4.3346525992 -3.1788842456 -0.9667090392 H 2.7252755849 -3.3685292629 -1.6729668026 H 4.0237862207 -2.5907813766 -2.5874856451 H 4.1790742354 2.8393645496 0.2694884329 H 5.5055306044 1.6798846741 0.4277081449 H 5.0709737295 2.2930345389 -1.1546935646 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ferimzone_E CONF14 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF14/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 ferimzone_E CONF14 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF14/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ferimzone_E CONF14 water 0 1