%chk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization thiazopyr CONF13 water 0 1 S 2.9560613262 -1.2568456683 -1.0867205195 F 1.4636759249 3.5278545284 -1.0575998763 F 2.3319163088 2.9206707120 0.8103592728 F 2.8451903988 1.8889479180 -1.0082326013 F -3.7040806006 1.6722122560 1.0793294447 F -3.4743837885 2.0549805105 -1.0582095607 O -3.5577853316 -0.8264090133 -0.3446645682 O -2.9454521103 -1.2871477326 1.7579271950 N -0.4960765905 2.1039755753 -0.1095373299 N 2.9011951805 -0.3096128634 1.3513079652 C -0.1240199591 -2.1048995079 0.6455721163 C -0.7875968493 -3.0226278487 -0.3975878813 C -0.2543870102 -0.6299423305 0.3834335559 C 0.8722957896 0.1699095637 0.1527364052 C -1.5016691678 0.0028793930 0.3694861214 C 0.6853968183 1.5226119299 -0.1086945868 C -0.5287176487 -4.4708341895 -0.0040240648 C -0.2990532202 -2.7487491300 -1.8128890216 C 2.2358866836 -0.4005946491 0.2781478236 C -1.5664683014 1.3706044749 0.1315536478 C 4.5387377151 -1.2841119630 -0.1909067290 C 4.1639984423 -1.0151062389 1.2691237520 C 1.8416212619 2.4692841614 -0.3489301424 C -2.7432804468 -0.7731438547 0.6869921600 C -2.8487977693 2.1615457389 0.1422324836 C -4.7885940936 -1.5411424771 -0.1788940829 H 0.9300336640 -2.3762061196 0.7050407416 H -0.5415300411 -2.3224840497 1.6308829300 H -1.8698555672 -2.8743403884 -0.3834831772 H -0.9057257921 -4.6874428752 0.9967478253 H 0.5405726200 -4.6941406247 -0.0135768432 H -1.0165464515 -5.1564399558 -0.6981574722 H -0.4817777549 -1.7182754003 -2.1238110726 H -0.8129471631 -3.3966226490 -2.5245095906 H 0.7707759766 -2.9422665959 -1.9057180207 H 5.1885455009 -0.5113832207 -0.5980659525 H 5.0195312987 -2.2505660828 -0.3203843148 H 4.0585438167 -1.9500124286 1.8233207742 H 4.9441620805 -0.4405738725 1.7643733719 H -2.6635718523 3.2148797668 0.3509645326 H -5.3000245339 -1.4727603420 -1.1337440622 H -5.4046693181 -1.0891047455 0.5972184005 H -4.6035688414 -2.5878514721 0.0594992847 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction thiazopyr CONF13 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF13/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 thiazopyr CONF13 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point thiazopyr CONF13 water 0 1