%chk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Sulfoxaflor CONF12 water 0 1 S -2.8117039960 -0.3912961468 -0.4855478249 F 3.9194783591 0.0432009759 -1.5275872070 F 4.2180935921 1.2122332858 0.2539627038 F 4.4601464451 -0.9251175152 0.3130528576 O -4.2115049898 -0.6711841945 -0.1590090731 N -2.4369595427 1.0768411893 -0.9219211094 N 1.7916663013 -1.3198116810 -0.1264444008 N -3.0845976333 3.0200405051 0.4616675036 C -1.7745814944 -0.9457375268 0.9237615596 C -0.3445822816 -0.5881231905 0.6613432648 C -2.3575978572 -0.4021225765 2.2194364013 C -2.2765111924 -1.3375512431 -1.8737525711 C 0.1772787350 0.6697954586 0.9274258945 C 0.5170406533 -1.5469157940 0.1344240740 C 1.5141339762 0.9189084462 0.6602960152 C 2.2694551334 -0.1114314353 0.1332793015 C 3.7240544249 0.0609304658 -0.2037161881 C -2.7959692660 2.0733692625 -0.1490722633 H -1.8917044580 -2.0338075537 0.8998923508 H -1.7477523849 -0.7765633714 3.0405641312 H -2.3559388382 0.6847115905 2.2731224289 H -3.3730854722 -0.7580856709 2.3752562202 H -2.4107476829 -2.3912862728 -1.6384431007 H -2.9103828467 -1.0569610820 -2.7138779535 H -1.2362230827 -1.1218091720 -2.1031368808 H -0.4312005733 1.4581263247 1.3508933360 H 0.1509861513 -2.5458023259 -0.0764552607 H 1.9346160226 1.8924900251 0.8659854908 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Sulfoxaflor CONF12 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF12/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 Sulfoxaflor CONF12 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF12/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Sulfoxaflor CONF12 water 0 1