%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization prothiocarb CONF1279 water 1 1 S -1.1589204882 -3.7554264436 -5.8723560843 O -1.0515801427 -2.3599894766 -3.6268708032 N -3.5212710239 -2.8630127686 -1.4241325021 N -2.8619178545 -2.0028472190 -4.9531147662 C -4.7838664769 -1.8532291177 -3.3977149645 C -4.4165257407 -3.0701000053 -2.5491456433 C -3.6051802779 -1.1422539495 -4.0496342303 C 27.6223052089 34.9077126810 44.7479730105 C -3.9955204210 -1.8695935386 -0.4810090126 C -1.7064324074 -2.5951183714 -4.6295822343 C 0.2187037666 -4.5557196504 -5.0036369466 C -0.2240671515 -5.5409622407 -3.9412728528 H -5.4802619654 -2.1790662429 -4.1762504345 H -5.3267552894 -1.1160559211 -2.8004556754 H -3.9771806480 -3.8382553840 -3.1906743416 H -5.3458020626 -3.5035694732 -2.1686649949 H -2.9194833112 -0.7477167246 -3.3018572254 H -3.9662455319 -0.2838439475 -4.6167537390 H 27.4515651238 34.0505659119 45.3863747823 H 27.8458188378 35.8725701135 45.1855134275 H 27.5726098946 34.8013330741 43.6719384291 H -3.3029235084 -1.7986896172 0.3575895716 H -4.9617706540 -2.1742202414 -0.0751250405 H -4.1176716103 -0.8578677646 -0.8855882151 H -3.3690222973 -2.3456918627 -5.7564939592 H 0.7754083712 -5.0626757508 -5.7925899753 H 0.8743134213 -3.7851773303 -4.6006737542 H 0.6512920020 -5.9879718567 -3.4672234446 H -0.8132445716 -5.0609358631 -3.1611858667 H -0.8195885258 -6.3457973082 -4.3703601377 H -2.6204407210 -2.5647729835 -1.7767306551 --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 prothiocarb CONF1279 water 1 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 prothiocarb CONF1279 water 1 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 prothiocarb CONF1279 water 1 1