%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Tetrachlorvinphos CONF83 water 0 1 Cl -0.1154407843 -1.9093100999 -2.0521014086 Cl 3.3958489120 1.5728674253 1.6912394138 Cl 4.3397380188 -1.3006695322 0.8365931444 Cl -2.5302561461 2.6354785565 -2.2103221235 P -2.3275255375 -0.0990928827 0.8726757151 O -2.0101365283 0.1580419098 -0.6998010845 O -3.7625569096 -0.7437949822 0.7807965184 O -1.3354317281 -1.2713687795 1.2561672559 O -2.2687146274 1.1147131259 1.7077703262 C 0.4130437995 0.3321517847 -0.6384035678 C -0.8937979149 0.8650302676 -1.0650188593 C 0.8482013711 -0.9402963907 -1.0050514004 C 1.2193630911 1.0939690166 0.1952587298 C 2.4333926529 0.6056607353 0.6499597092 C 2.0545772131 -1.4412235827 -0.5568182545 C 2.8477399464 -0.6655943652 0.2757297758 C -1.0069649193 1.9798844689 -1.7737875357 C -4.0512326389 -1.9281707607 0.0189499137 C -0.4218605678 -1.2237724409 2.3619004187 H 0.8819406043 2.0734632794 0.5062754263 H 2.3838020099 -2.4281914076 -0.8509855390 H -0.1413892907 2.5208155909 -2.1290635709 H -3.9881744394 -1.7243401356 -1.0487992132 H -5.0683308830 -2.2151517451 0.2692089886 H -3.3778559013 -2.7434876441 0.2795484709 H 0.4546196027 -1.7991723737 2.0743628807 H -0.8839919581 -1.6787009305 3.2363588779 H -0.1195020108 -0.2060115541 2.6010285765 --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 Tetrachlorvinphos CONF83 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 Tetrachlorvinphos CONF83 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 Tetrachlorvinphos CONF83 water 0 1