%chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenacet/water/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flufenacet CONF7 water 0 1 S 2.3591629837 2.6587505353 0.7333294391 F -2.4376673528 -5.1858976419 2.2611099999 F 4.8388096032 1.1640264348 -1.9584159857 F 4.2806203442 3.2361646839 -1.7711532817 F 5.3591481363 2.2749132591 -0.1830358419 O 0.1292795318 1.5532345020 1.5633975601 O -1.5108342192 1.7731066595 -0.4879722745 N -2.4929930144 -0.2465782916 -0.1913582061 N 1.3560511501 0.4519209005 -0.0737294981 N 2.4953461657 0.6092897730 -0.7686276386 C -3.2647054785 -0.1343677099 -1.4467348528 C -2.4623819606 -1.5075742242 0.4699695949 C -4.6390020712 -0.7667109941 -1.3169983239 C -2.4915553126 -0.7147150028 -2.6213040848 C -1.6489741515 0.7420927775 0.1546350243 C -0.8876842821 0.5592881444 1.4629420093 C -3.3829556647 -1.8016921376 1.4679201373 C -1.5245361166 -2.4635104250 0.0925407749 C -3.3788527372 -3.0457147165 2.0811799101 C -1.5066860310 -3.7090108050 0.6992680951 C -2.4420318339 -3.9777741939 1.6796796244 C 1.1436013468 1.4305760060 0.7450750147 C 3.1249082225 1.6868263703 -0.4699406632 C 4.4149408330 2.0861699031 -1.1075815976 H -3.4058007300 0.9321099009 -1.6142400996 H -5.1987784492 -0.3549036435 -0.4773773684 H -5.2050404823 -0.5580988858 -2.2251533242 H -4.5914561993 -1.8501041253 -1.2046068438 H -3.0276462631 -0.5154606954 -3.5500110751 H -2.3793160977 -1.7962868295 -2.5335273148 H -1.4991704512 -0.2719586397 -2.7085925576 H -1.5585911752 0.7423726644 2.3030815210 H -0.4572242983 -0.4341461310 1.5827310134 H -4.1113982019 -1.0605503596 1.7682232031 H -0.7953679857 -2.2303521564 -0.6719185707 H -4.0954837616 -3.2826983257 2.8561621093 H -0.7771720676 -4.4550938222 0.4132664475 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenacet/water/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flufenacet CONF7 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenacet/water/CONF7/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 flufenacet CONF7 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenacet/water/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flufenacet CONF7 water 0 1