%chk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Sulfotep CONF4 water 0 1 S -2.8568154685 1.5291981019 0.0098032743 S 2.2826673467 0.1015244465 -1.5448464173 P -1.5190357580 0.1905439979 -0.2629682332 P 1.5043844064 0.3688682260 0.1884243135 O -0.0677696382 0.7691429797 0.1871924666 O -1.3527662728 -0.2571076279 -1.7707152455 O -1.6539414335 -1.1819876928 0.5252820620 O 2.0794143558 1.5513000187 1.0791456764 O 1.5961853428 -0.8290765253 1.2205891086 C -0.8581872452 -1.5474052306 -2.2156930493 C -2.3344161679 -1.3104717797 1.7936247565 C 1.6527978078 2.9291263151 0.9938290972 C 2.1968293931 -2.1185839347 0.9814382431 C -0.5349692672 -1.4371929069 -3.6809688989 C -1.5816536749 -0.6701365018 2.9326204311 C 1.8579285961 3.5519413044 -0.3652369278 C 1.1556449522 -3.2065231077 1.0254549578 H 0.0313948802 -1.8264818537 -1.6501381931 H -1.6329579589 -2.2933817196 -2.0368655518 H -3.3371892974 -0.8906656979 1.6996027370 H -2.4307145532 -2.3839524634 1.9427734001 H 0.6087966479 2.9976035072 1.3038379859 H 2.2538671010 3.4409615801 1.7427258964 H 2.7181922957 -2.1132063419 0.0232671344 H 2.9389879812 -2.2531263437 1.7672515172 H -0.1819747602 -2.4053156241 -4.0360166582 H -1.4118539838 -1.1650254944 -4.2685212192 H 0.2521395435 -0.7053089484 -3.8606979369 H -0.5788993374 -1.0812887247 3.0404088846 H -1.5090266629 0.4120289278 2.8198599423 H -2.1234608682 -0.8670038056 3.8579837129 H 2.8925253191 3.4682985095 -0.6962039869 H 1.2113664940 3.1171673018 -1.1271105308 H 1.6125996165 4.6118562622 -0.2940123224 H 0.6053444441 -3.2041379320 1.9667874545 H 0.4462841228 -3.1255328159 0.2024930890 H 1.6568917546 -4.1706013082 0.9364553519 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Sulfotep CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF4/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 Sulfotep CONF4 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Sulfotep/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Sulfotep CONF4 water 0 1