%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Thiosultap-sodium CONF14 water 0 1 S -1.5439354380 2.1362308419 -0.5875172719 S 0.7082778291 -1.8699295803 -1.2106688944 S 0.4445496127 2.4204828037 -0.0840703695 S 1.9623874445 -1.5202267649 0.4057098577 O 0.5992578496 1.9970895545 1.4327265382 O 3.0637906034 -0.6261820500 -0.2889484126 O 1.2936356824 1.5596895997 -0.8969689032 O 0.6191166642 3.8516648732 -0.0982337417 O 1.2677225999 -0.7573770341 1.4361964631 O 2.6349191860 -2.7314333680 0.7997931653 N -2.8794352773 -0.7693223081 0.5823971620 C -1.5588644802 -0.6164134709 -0.0069059512 C -1.5646592107 0.4044644406 -1.1434604355 C -0.9497503205 -1.9545545232 -0.4559759433 C -3.8149552021 -1.5439506667 -0.2139972997 C -2.8231109994 -1.2822482890 1.9387559903 H -0.9346706076 -0.2368854457 0.7958627206 H -0.7421858450 0.2755583418 -1.8446821442 H -2.4782558789 0.3416423529 -1.7387148048 H -0.9360064053 -2.6804385806 0.3564323804 H -1.5254306199 -2.4041358642 -1.2695373628 H -4.8201456031 -1.4203894125 0.1896202939 H -3.6038640728 -2.6208092816 -0.2290646491 H -3.8432511262 -1.1969795688 -1.2466947792 H -2.1734651599 -0.6568260805 2.5512925431 H -2.4678912596 -2.3182292086 2.0165822647 H -3.8200891848 -1.2501086482 2.3792406100 H 0.8391304240 1.0490407980 1.5512047908 H 2.7091125839 0.2508050611 -0.5566917972 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Thiosultap-sodium CONF14 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 Thiosultap-sodium CONF14 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Thiosultap-sodium CONF14 water 0 1