%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ethirimol CONF33 water 0 1 O 0.5517278642 2.2411974225 -0.6530909346 N -1.2946723816 0.9958550911 -0.2860747569 N -1.2465830849 -1.3098719629 0.0499613255 N -3.2380169979 -0.1822557607 0.1369397878 C 2.2939220700 -0.0673743977 -0.4910861845 C 2.9887879565 0.2417914228 0.8373041780 C 0.8003953233 -0.1049712760 -0.3632699529 C 4.5106905460 0.2872190335 0.7444301298 C 0.0920671859 -1.2588670824 -0.1102213269 C 0.0784787938 1.1206900503 -0.4504479238 C -1.9127752547 -0.1808902268 -0.0377334127 C 5.1507842600 -1.0595640857 0.4388561683 C 0.7970463432 -2.5751099648 -0.0000239359 C -4.1148121166 0.9549494511 -0.0718187941 C -5.5476683634 0.5686345520 0.2256320277 H 2.6533228786 -1.0189491320 -0.8865021701 H 2.5830097170 0.6883562645 -1.2256783196 H 2.6220352422 1.2031129795 1.2069662024 H 2.6945053253 -0.5042901976 1.5832061954 H 4.8065253856 1.0163423970 -0.0161636494 H 4.9077647676 0.6609415534 1.6919526206 H -1.8333349594 1.8514813865 -0.3430729911 H 4.8709201065 -1.8060589256 1.1850920907 H 6.2392090581 -0.9875395339 0.4409171025 H 4.8570449158 -1.4455447395 -0.5380834577 H 0.1028100166 -3.3639245088 0.2773276878 H 1.5926328603 -2.5420511857 0.7452869638 H 1.2620451262 -2.8511881662 -0.9481197430 H -3.6569689904 -1.0933727317 0.2388181004 H -3.8192091206 1.7784143361 0.5833138092 H -4.0380316180 1.3147183219 -1.1023034916 H -5.8842529799 -0.2387851206 -0.4255291238 H -5.6677730501 0.2498303010 1.2608475405 H -6.2007629590 1.4237290464 0.0597091892 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ethirimol CONF33 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF33/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 ethirimol CONF33 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/ethirimol/water/CONF33/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ethirimol CONF33 water 0 1