%chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pyrimisulfan CONF58 gas 0 1 S -1.5832090780 -0.1440321209 -2.1400553284 F -1.1764852220 -2.7012998057 -2.1671342605 F -2.6733079866 -1.9778383346 -3.5805390098 O 1.2556735243 3.3160677680 -0.0084181246 O -3.0211834536 -1.8192069629 0.7167607726 O -0.5044547033 -0.0114093115 -3.0950850631 O -2.7342533563 0.7294458850 -2.1384414585 O 4.9825826566 1.3082643753 1.9832408470 O 2.7077346565 -2.3329657733 0.2172912978 N -0.9584934876 -0.2015625870 -0.6168405361 N 2.9577373570 1.6075814788 0.9582576517 N 1.7961754364 -0.2369043303 0.0818667752 C -0.4326158136 1.7537932889 0.7135823282 C -1.3217844346 0.7203247250 0.4006322116 C 0.8328307118 1.9971160934 -0.1063888252 C -2.5053176803 0.5565438410 1.1262953696 C -0.7254778889 2.6079455147 1.7679225313 C -2.7704458647 1.4342712403 2.1687004644 C -3.5256274702 -0.5157998897 0.8256137079 C -1.8906489078 2.4508939825 2.4947724002 C 1.9355935359 1.0518637570 0.3422571229 C -2.2120645740 -1.8565850228 -2.3286393942 C 3.9366487671 0.8005405814 1.3581003938 C 2.7805963167 -1.0411578214 0.4703327378 C 3.9036583133 -0.5663769157 1.1352187726 C -2.3510474077 -2.2706705231 1.8611724610 C 5.0331653806 2.7099928683 2.1974568691 C 1.5865541110 -2.8248241381 -0.5050469157 H 0.6161019695 1.7663009981 -1.1573504377 H -0.0515559079 3.4206841716 1.9967381214 H 0.0337161529 -0.4611056335 -0.5965474787 H -3.6824092413 1.3109074946 2.7404351400 H -4.0275940753 -0.2976776794 -0.1193860195 H -4.2985114000 -0.4738798906 1.6066518947 H -2.1162007570 3.1234746973 3.3114906655 H -2.9913289847 -2.0756525847 -1.6008094716 H 2.0959081318 3.3083986729 0.4712844826 H 4.7034618576 -1.2204411080 1.4481184208 H -2.9741257467 -2.1893083152 2.7609270918 H -2.1096970318 -3.3215506884 1.7068634845 H -1.4204835579 -1.7235925427 2.0483359125 H 4.1997802682 3.0569700932 2.8091747293 H 5.0340249788 3.2631048614 1.2574859980 H 5.9664890643 2.8925773316 2.7226012816 H 1.4887582139 -2.3423945011 -1.4779638951 H 0.6589937505 -2.6953619159 0.0543279894 H 1.7714225033 -3.8858797184 -0.6479031552 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pyrimisulfan CONF58 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pyrimisulfan CONF58 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF58/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pyrimisulfan CONF58 gas 0 1