%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benalaxyl CONF28 water 0 1 O 1.8735356290 1.4854449998 -1.1689560144 O 1.7745347825 0.9131151036 1.6397734431 O 3.9230729309 0.8051464402 -0.6134497669 N 0.8234711065 -0.5938395788 0.2767985890 C 2.0844370692 -0.7497223560 -0.4467831546 C -0.2212829800 -1.5250054824 0.0019142306 C -0.9844317568 -1.3656599043 -1.1639787982 C -0.4460139280 -2.5930293081 0.8779706997 C 0.7768939810 0.2832986208 1.3065114047 C -0.5645724944 0.5419660521 1.9604149010 C 3.0427377927 -1.7235687247 0.2159150767 C 2.7374045640 0.6001777678 -0.7135704509 C -1.9770203487 -2.2984987495 -1.4371521076 C -1.4565127781 -3.5021013842 0.5681351189 C -1.4340333485 1.3505181698 1.0296525478 C -0.7684583156 -0.2195740717 -2.1036539737 C 0.3177616168 -2.7995905195 2.1544036703 C -2.2136183538 -3.3618961180 -0.5796275758 C -2.6473283068 0.8507624219 0.5702154024 C -1.0103667376 2.6030684576 0.5880348985 C -3.4226519133 1.5841960158 -0.3181720379 C -1.7821715225 3.3359963245 -0.3006876138 C -2.9905026486 2.8264945509 -0.7595546209 C 2.3351947661 2.8165580450 -1.3828380523 H 1.8280627897 -1.1521209355 -1.4320110133 H -0.3712513792 1.0937378400 2.8806751298 H -1.0746249701 -0.3792915959 2.2393215097 H 3.3632673108 -1.3826219098 1.1990912398 H 2.5663640097 -2.6972217272 0.3238030064 H 3.9267662857 -1.8673118461 -0.4030091979 H -2.5793290312 -2.1820792551 -2.3295507266 H -1.6426860432 -4.3304141587 1.2410578158 H 0.1187540673 -0.3657651997 -2.7239821379 H -1.6174635237 -0.1208354017 -2.7780907156 H -0.6451277491 0.7237129638 -1.5760227690 H 0.7003025090 -3.8191260237 2.2092545907 H 1.1649405954 -2.1308059383 2.2790155340 H -0.3354331763 -2.6620692044 3.0182771408 H -2.9935084012 -4.0773452918 -0.8056945646 H -2.9849754922 -0.1244321077 0.8996453992 H -0.0687580755 3.0106668032 0.9366918030 H -4.3634083570 1.1802609961 -0.6690894381 H -1.4399542081 4.3070605839 -0.6346064940 H -3.5921972837 3.3972717740 -1.4548021961 H 3.0914685669 2.8596305723 -2.1663868138 H 2.7370083405 3.2489259561 -0.4665871636 H 1.4655037895 3.3875902455 -1.6950814335 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction benalaxyl CONF28 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/water/CONF28/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 benalaxyl CONF28 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/water/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benalaxyl CONF28 water 0 1