%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Prallethrin_RS CONF2 water 0 1 O -0.1779577503 -0.7329364241 1.0170086428 O -1.4075453275 1.1405645487 1.0099459590 O 4.0165337717 -1.5440222166 2.7170706027 C -3.7496189591 -0.6708471262 0.0680051244 C -3.0281489229 -0.2920097189 -1.1769118214 C -2.2466263645 -0.8723686060 0.0126428773 C -4.3788223661 0.3727435841 0.9570151508 C -4.5437637432 -1.9561062321 0.0349634020 C -2.8607360077 1.1121831254 -1.6214089463 C -1.2807401495 -0.0285969799 0.7259804760 C -2.0050945193 1.5080440806 -2.5684942879 C 0.9115311685 -0.0981856573 1.6905207867 C -1.9379118533 2.9371453642 -3.0109395562 C -1.0536730337 0.5835190512 -3.2628979888 C 1.6331970881 -1.1090733825 2.5711665911 C 1.9523793553 0.3728077961 0.7035553807 C 3.1676847311 -0.1090203446 1.0049438059 C 3.0820385127 -0.9948506072 2.1678814914 C 1.6011655888 1.2792681001 -0.4134013075 C 4.4591525167 0.1707163210 0.2961388995 C 4.5451331743 -0.5295088827 -0.9798262272 C 4.5935586162 -1.0997127282 -2.0369913548 H -3.0994336110 -1.0135059946 -1.9854301046 H -1.9232718234 -1.8986135491 -0.1129826173 H -3.8672806662 1.3303943471 0.9600585482 H -5.4048708688 0.5508678397 0.6299503806 H -4.4230264319 0.0171097071 1.9878039375 H -4.0860344357 -2.7017403332 -0.6158818317 H -4.6269611178 -2.3890652426 1.0334630276 H -5.5548013872 -1.7699734043 -0.3320654105 H -3.5072271467 1.8586965557 -1.1708847334 H 0.5489624795 0.7501010904 2.2751308126 H 1.2886922790 -2.1272758310 2.3768871647 H 1.5065398790 -0.9189078429 3.6369073160 H -2.1142267825 3.0230435454 -4.0862250641 H -2.6684184388 3.5623127268 -2.4981195719 H -0.9448596599 3.3556749061 -2.8276063959 H -1.0384933522 -0.4195445851 -2.8404037686 H -1.3045384426 0.4972485067 -4.3237356660 H -0.0359598901 0.9792101566 -3.2222185463 H 0.9150318288 0.7872816640 -1.1069364772 H 2.4752030811 1.5931852269 -0.9805038985 H 1.0908639039 2.1696982470 -0.0425215717 H 4.5694292620 1.2439165598 0.1218748027 H 5.2996590243 -0.1239847761 0.9283695051 H 4.6407622775 -1.6104739886 -2.9722621503 --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 Prallethrin_RS CONF2 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 Prallethrin_RS CONF2 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 Prallethrin_RS CONF2 water 0 1