%chk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization thiazopyr CONF18 water 0 1 S 3.0777657800 -0.8020313865 -1.2871059134 F 3.0292787106 1.9579159237 0.4235593683 F 2.1095595705 2.4717025733 -1.4521200100 F 1.6239189745 3.5715318984 0.3285314103 F -3.6767140358 1.5715151327 1.2537795104 F -3.3815598033 2.0797476880 -0.8532054400 O -3.5705981058 -0.8022172568 -0.3193161226 O -2.9524986318 -1.5006631287 1.7132690030 N -0.4363416519 2.0046239120 0.1577334781 N 2.8051422211 -1.0061347147 1.3075366043 C -0.1620405149 -2.2625887907 0.4908565797 C -0.7756820937 -3.0006813620 -0.7127560523 C -0.2502570829 -0.7642489380 0.4128290035 C 0.8942926646 0.0296934279 0.2516713087 C -1.4850190731 -0.1079472915 0.4556353978 C 0.7353617479 1.4051044333 0.1161807672 C -0.6100161719 -4.4992817032 -0.5000068774 C -0.1510942589 -2.5655728624 -2.0306386385 C 2.2384730691 -0.5922508317 0.2544691134 C -1.5224617527 1.2752056797 0.3285029245 C 4.5838292939 -1.2156255439 -0.3532768681 C 4.0661142683 -1.6582078940 1.0149770788 C 1.8885360660 2.3549524849 -0.1388161270 C -2.7443673445 -0.8812200719 0.7011455241 C -2.7875117128 2.0931992312 0.3690206845 C -4.8362514191 -1.4594754407 -0.1971703762 H 0.8792505384 -2.5697543935 0.5748964782 H -0.6467775446 -2.6026249389 1.4075911533 H -1.8475481334 -2.7924912749 -0.7638763626 H 0.4463572644 -4.7739042762 -0.4545377780 H -1.0634033417 -5.0621246396 -1.3169669005 H -1.0793513997 -4.8262017747 0.4291707054 H 0.9237404101 -2.7569992696 -2.0399005133 H -0.3014690893 -1.5028818558 -2.2299864701 H -0.5933508236 -3.1156231953 -2.8625899096 H 5.2108548217 -0.3270833618 -0.2873843574 H 5.1359505346 -2.0013176782 -0.8636598132 H 3.8954072040 -2.7378013528 1.0361018055 H 4.7950250733 -1.4352544291 1.7921283840 H -2.5806060310 3.1259499590 0.6478744914 H -5.3813958884 -1.2221906047 -1.1049520496 H -5.3911865849 -1.0928551286 0.6652764773 H -4.7109115845 -2.5387636109 -0.1212482204 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF18/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 CONF18 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF18/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 CONF18 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/thiazopyr/gaussian/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point thiazopyr CONF18 water 0 1