%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization octhilinone CONF17 water 0 1 S -2.9950302785 -0.0060197750 1.0439530106 O -2.0939516364 0.5342117231 -2.5727563105 N -2.4234820510 -0.3958121619 -0.5019359920 C 1.8790589320 -1.0067771562 0.4556194017 C 0.5690881064 -0.7885180675 -0.2897972803 C 2.9304900295 0.0458766703 0.1311792517 C -0.4773290948 -1.8423448974 0.0406912846 C 4.2431081805 -0.1660830022 0.8732875305 C -1.7772163368 -1.6777123094 -0.7308406009 C 5.2962063066 0.8848485968 0.5472850964 C 6.6034400173 0.6624997512 1.2919875911 C -2.4934750301 0.6256447199 -1.4135152110 C -3.1109366247 1.7771363923 -0.7768624458 C -3.4131051901 1.5668760714 0.5140925675 H 2.2728915910 -2.0005777986 0.2170657689 H 1.6866661546 -1.0075204975 1.5340808058 H 0.7556375557 -0.7903832480 -1.3688080701 H 0.1851344921 0.2080731191 -0.0480815648 H 2.5347615704 1.0389679444 0.3704681220 H 3.1196579763 0.0474842737 -0.9478729487 H -0.6772324546 -1.8469733927 1.1173370900 H -0.0916077122 -2.8378395598 -0.1951002493 H 4.6382073834 -1.1599767539 0.6357572414 H 4.0547727769 -0.1659286599 1.9526501065 H -2.4767263202 -2.4774586969 -0.4816285119 H -1.5934562460 -1.7401815314 -1.8027062768 H 5.4852585431 0.8857102163 -0.5306237139 H 4.9031753635 1.8778875364 0.7861565578 H 7.3436206823 1.4238404876 1.0421710210 H 6.4543097903 0.6922859457 2.3731545454 H 7.0373089252 -0.3092444722 1.0483245677 H -3.2914875926 2.7003290917 -1.3056330558 H -3.8729437777 2.2552813398 1.2077430461 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction octhilinone CONF17 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF17/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 octhilinone CONF17 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A3/octhilinone/water/CONF17/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point octhilinone CONF17 water 0 1