%chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/methabenzthiazuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization methabenzthiazuron CONF1 gas 0 1 S 0.7850131402 -1.7723978965 0.0001649282 O -3.9506609861 -0.2977328040 0.0002202932 N -1.7273943634 -0.8002028798 0.0000019667 N 0.0928333019 0.7196698326 0.0000426425 N -2.4799333623 1.4238694900 -0.0000167818 C 2.0404559638 -0.5763837466 0.0000827742 C 1.4634673849 0.7004672666 0.0000416841 C -0.4043298477 -0.4722206164 0.0000610524 C 3.4147548190 -0.7593927804 0.0000352414 C 2.2890005863 1.8217732295 -0.0000227669 C -2.0705854471 -2.2119980812 0.0002267285 C -2.8162845523 0.1276617025 0.0000861243 C 4.2199757319 0.3660877789 -0.0000404076 C 3.6591457069 1.6439995313 -0.0000606501 C -3.4667132398 2.4719964299 0.0002631550 H 3.8492592678 -1.7498591623 0.0000523155 H 1.8503474058 2.8103151421 -0.0000515640 H -1.6806545449 -2.7092906227 0.8901209962 H -1.6791072166 -2.7098740512 -0.8886577990 H -3.1496395339 -2.3052566437 -0.0007075555 H 5.2952593405 0.2513985936 -0.0000843745 H 4.3081938719 2.5092898312 -0.0001205546 H -1.4947184335 1.6641110007 0.0001760665 H -3.3609531216 3.1045973328 -0.8824180564 H -3.3652940354 3.1006698835 0.8862917636 H -4.4639838981 2.0434257289 -0.0031126899 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/methabenzthiazuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction methabenzthiazuron CONF1 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/methabenzthiazuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum methabenzthiazuron CONF1 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/methabenzthiazuron/gas/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point methabenzthiazuron CONF1 gas 0 1