%chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization hexazinone CONF2 gas 0 1 O 0.1860516293 -2.3268727569 0.1578248750 O 0.4923873365 2.1842675730 0.3994178780 N 0.4169641480 -0.0579723987 0.0111996895 N -1.6817799952 -1.0647686079 0.2469431719 N -1.5395435010 1.2581238966 0.0749670824 N -3.5939255820 0.2576347133 -0.0357445034 C 1.8781099847 -0.1814787499 -0.1355489312 C 2.4311437929 0.6440101451 -1.2953611733 C 2.6301490327 0.0837773974 1.1669699792 C 3.9173001432 0.3410492526 -1.4733330774 C 4.1178643119 -0.1996447631 0.9749371579 C 4.6937921161 0.6025850517 -0.1870084488 C -0.3012235390 -1.2222354909 0.1282369452 C -0.1796763268 1.2053116591 0.2000343456 C -2.2383479495 0.1803466280 0.0800065962 C -2.4194455817 -2.2234644093 0.7302879544 C -4.3123636734 -0.6058292908 -0.9557658701 C -4.1890614417 1.5714368619 0.1081548745 H 2.0401543661 -1.2293617701 -0.3903950828 H 2.3009683675 1.7100200803 -1.1100527073 H 1.8843813412 0.4032606963 -2.2108691192 H 2.2268606731 -0.5541504701 1.9574279742 H 2.4871930762 1.1192086067 1.4783662257 H 4.3188695408 0.9462107294 -2.2890136734 H 4.0500530489 -0.7047561401 -1.7717412417 H 4.2641917789 -1.2685592440 0.7854037273 H 4.6577581733 0.0254306464 1.8971837842 H 5.7500410438 0.3609435073 -0.3267690373 H 4.6470555261 1.6701313843 0.0515864051 H -2.6019592076 -2.9551169474 -0.0554119019 H -3.3669363001 -1.8930677950 1.1442147514 H -1.8490154566 -2.7136364314 1.5148390416 H -4.5849606985 -0.0507490403 -1.8575449213 H -5.2282183052 -0.9846038343 -0.5009233388 H -3.7141362207 -1.4535471863 -1.2738449844 H -5.2556222440 1.4432853207 0.2920276930 H -4.0569300897 2.1888801198 -0.7840084333 H -3.7490271860 2.0989188661 0.9487463939 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction hexazinone CONF2 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum hexazinone CONF2 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/hexazinone/gas/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point hexazinone CONF2 gas 0 1