%chk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization trifluralin CONF5 water 0 1 F -4.1612163250 0.9998320662 -0.7931134308 F -4.1918781296 -0.0510184738 1.0788741568 F -4.1142017802 -1.1520800472 -0.7646424473 O 0.2171315291 -3.3878860829 -0.3928897016 O 0.0165805896 3.4009177669 0.5957377683 O 1.3699217861 -2.5045835784 1.1734657359 O 1.3602281973 2.6996925006 -0.9081881865 N 2.0458839268 0.0805697545 0.0396255300 N 0.5706915601 -2.4411004868 0.2707740827 N 0.4775691894 2.5296867098 -0.1032580644 C 2.8780643006 -0.7901775900 -0.7861499045 C 2.7640686657 0.9185631519 0.9933477890 C 0.6877579369 0.0383244720 0.0288427214 C 2.3339316676 -1.1019830311 -2.1745210559 C 3.5244117650 0.1063776200 2.0371965646 C -0.0612217265 -1.1564743510 0.0120713380 C -0.1155517309 1.2021177027 0.0064208909 C -2.1648813899 -0.0265052472 -0.1079617530 C -1.4379843756 -1.2015905317 -0.1066149317 C -1.4938943688 1.1820028492 -0.0153972493 C 2.0460067645 0.1188710457 -3.0336993634 C 4.2891176275 1.0235324946 2.9789172133 C -3.6591542383 -0.0580006909 -0.1500545608 H 3.1514231353 -1.7187576040 -0.2765861024 H 3.8146632670 -0.2425540454 -0.9196291003 H 2.0616808168 1.5551798136 1.5327764594 H 3.4586644286 1.5731947542 0.4585177911 H 1.4487315629 -1.7397604395 -2.1424637318 H 3.1037602001 -1.7121106467 -2.6521729558 H 4.2216952316 -0.5800825948 1.5523857608 H 2.8166709988 -0.5035751584 2.6024014868 H -1.9367546856 -2.1612576949 -0.1302957091 H -2.0369710684 2.1177847423 -0.0258067413 H 2.8770314830 0.8254026555 -3.0165474119 H 1.8888703599 -0.1793295485 -4.0705024735 H 1.1478566370 0.6467591701 -2.7152567070 H 3.6187511703 1.7086833136 3.5006936251 H 4.8260346433 0.4496298926 3.7340225005 H 5.0226603270 1.6252672530 2.4400365180 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction trifluralin CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF5/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 trifluralin CONF5 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point trifluralin CONF5 water 0 1