%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyroxasulfone CONF81 water 0 1 S -1.8535731025 0.3670731625 -1.3581729906 F 1.5537261063 -3.4882976965 -2.6883927817 F -0.1181259494 -4.0642558561 -1.4558038741 F -0.3541843261 -2.5226777405 -2.9301830801 F 1.4340494333 -0.9318795707 3.2504384651 F -0.6741249815 -0.6927140627 2.8967316863 O -0.1793729659 3.5047052430 0.0027528537 O -3.3112139624 0.4040801700 -1.4394368535 O -1.0634815448 0.3277224640 -2.5808407656 O 0.7688631312 0.3730496099 1.5565670812 N -0.3663174072 2.4616459801 -0.8187078837 N 2.2021040449 -0.9736154635 0.2706303819 N 2.1672005218 -1.8660643782 -0.7042931377 C -1.2868838580 3.6155332393 0.9689653190 C -2.0316722259 2.2796584887 0.8057357408 C -1.3650625725 1.7808763905 -0.4237131614 C -1.4031755052 -1.0146008277 -0.2832818250 C -2.1438182673 4.7893811174 0.5368890637 C -0.6784559875 3.8139187701 2.3391096985 C 0.0618312459 -1.2067099772 -0.2139269644 C 0.8957479382 -2.0138046648 -1.0063961928 C 0.9654480892 -0.5660556526 0.6074101435 C 0.4980425080 -3.0193388073 -2.0277607664 C 3.4685281517 -0.5856955976 0.8562604923 C 0.5071264836 -0.0465064812 2.8401661222 H -3.1059779697 2.4167855723 0.6763261214 H -1.8823759638 1.5969326038 1.6464377960 H -1.8556764537 -0.8044713381 0.6862953390 H -1.9269824579 -1.8805911054 -0.6944853008 H -1.5736251948 5.7193153926 0.5417879138 H -2.5538792451 4.6364610716 -0.4636382251 H -2.9811287449 4.9033453271 1.2268138555 H -0.1069791169 4.7418947066 2.3877301822 H -1.4713999224 3.8711991818 3.0855859285 H -0.0215816607 2.9864012006 2.6085746151 H 4.1916573346 -0.4400002117 0.0584556037 H 3.3554442794 0.3485645011 1.3978432342 H 3.8290861479 -1.3571439595 1.5335122075 H 0.4932496945 0.8265537477 3.4873779360 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyroxasulfone CONF81 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF81/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 pyroxasulfone CONF81 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/pyroxasulfone/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyroxasulfone CONF81 water 0 1