%chk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1381/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization tolpyralate CONF1381 water 0 1 S 3.2029096550 1.8633029040 -1.0455620799 O 2.2678426405 -0.9213635805 -0.5544465948 O -2.1892862923 -0.6331061830 0.0963816177 O 2.9971541748 1.2845922010 -2.3729020234 O 3.2846044960 3.3227836601 -0.9548790296 O -0.8308999211 0.5711366345 4.1191731110 O -1.3983567274 0.9276505581 -1.2229438873 O 2.1419584638 -3.6944280923 -1.1535586247 O -0.1236712284 2.1570947706 -2.4100382958 O -1.5473465940 3.1631484149 -0.9889268990 N -3.5428999326 -1.8922648821 1.4925361889 N -3.7299189797 -2.1887649834 2.7894669742 C 0.7199331292 -0.4459895281 1.1951589302 C 0.0531220956 0.5335628018 1.9361124570 C 1.9246028278 1.3371408039 0.0790451155 C 1.6259577263 -0.0158840385 0.2201344195 C -2.0776858618 -0.6696963816 2.5854721694 C -0.9608978412 0.1679053841 2.9753053748 C 0.3345284011 1.8859210659 1.7669413986 C 1.2861878679 2.2947411639 0.8525690841 C -2.5589774608 -1.0034195184 1.3228461295 C 0.5681130216 -1.9165599929 1.4589571905 C -4.2631271761 -2.6130672563 0.4551879746 C -2.8782330885 -1.4453275353 3.4504221692 C 4.6919017174 1.1947247811 -0.3510442962 C 1.4884010269 -1.4592339993 -1.6344303632 C -2.4460117649 0.7082892816 -0.2945932095 C -3.4678909399 -3.7790281213 -0.0992465438 C 2.1691658608 -2.6965923880 -2.1457597957 C -3.8004412615 0.8391159757 -0.9390436296 C 2.8282633519 -4.8620028156 -1.5397200529 C -1.0642484189 2.1821674810 -1.4948662932 C 0.3581774186 3.4235829320 -2.8713966412 H -0.1892929116 2.6269722952 2.3557145712 H 1.5191572152 3.3446105801 0.7473849591 H -0.1257163968 -2.4010940019 0.7700660748 H 1.5271539775 -2.4214289665 1.3552602692 H 0.2130370882 -2.1090349741 2.4686245244 H -5.1919220301 -2.9529991410 0.9073782561 H -4.5275807426 -1.9117305551 -0.3336820881 H -2.8242447773 -1.4987096422 4.5267842556 H 4.6611499613 0.1086960985 -0.3638301998 H 5.5184282799 1.5463989044 -0.9695160602 H 4.8119227637 1.5607871401 0.6663023819 H 0.4721861873 -1.6883193747 -1.3019360285 H 1.4160529278 -0.7260595045 -2.4400685390 H -2.3450853821 1.3768075582 0.5647384383 H -2.5473670640 -3.4467277968 -0.5790856719 H -4.0653600002 -4.2995602857 -0.8470155679 H -3.2120865079 -4.4926185506 0.6835188395 H 3.2005331703 -2.4644098522 -2.4449272878 H 1.6395741541 -3.0196555876 -3.0519187931 H -3.8969523343 0.1723692627 -1.7954027825 H -4.5774057812 0.5991673493 -0.2131796107 H -3.9690934064 1.8640611002 -1.2673834787 H 3.8890001995 -4.6681894843 -1.7349106441 H 2.3954896860 -5.3161609431 -2.4384774867 H 2.7546080157 -5.5793790296 -0.7233693642 H -0.4356538132 3.9877606104 -3.3564542327 H 1.1325589926 3.1998967046 -3.5952628996 H 0.7783456843 4.0106466472 -2.0582623325 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1381/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction tolpyralate CONF1381 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1381/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 tolpyralate CONF1381 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/water/CONF1381/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point tolpyralate CONF1381 water 0 1