%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Bioallethrin CONF212 water 0 1 O -0.5567485457 0.0498380902 0.2705071481 O 0.5934891945 1.8032278466 1.0403447331 O -4.7359202146 1.6737473727 -0.7789736274 C 2.7279130002 0.8946013361 -1.0524329587 C 3.1055636247 0.3025396944 0.2689668063 C 1.6973975006 0.1112282813 -0.2524058096 C 3.2168711207 0.2213629892 -2.3109867361 C 2.6389208662 2.3949517869 -1.1799509291 C 3.9911893587 -0.8845532413 0.3762906925 C 0.5636624158 0.7634798241 0.4214759502 C 5.3000084735 -0.8411298048 0.6388254931 C -1.7566302726 0.5627377408 0.8583163021 C 6.0608917014 0.4304686695 0.8521397148 C 6.1170915637 -2.0938308713 0.7303145511 C -2.4384026122 1.6253030687 0.0044578890 C -2.7405341398 -0.5725078476 0.9334733713 C -3.9146719632 -0.2564173920 0.3659549507 C -3.8328354979 1.0865956703 -0.2151641170 C -2.3742024409 -1.8465221984 1.5958468419 C -5.1334380024 -1.1043481460 0.2556547500 C -5.1013457106 -2.0819420125 -0.8843495904 C -4.0835054602 -2.3014894313 -1.7073280380 H 3.1901112995 1.0287637674 1.0727143627 H 1.4720574261 -0.8736193613 -0.6470371831 H 3.2228155698 -0.8651223943 -2.2314326265 H 2.5867231244 0.4893879195 -3.1608106505 H 4.2351884057 0.5423667019 -2.5398501230 H 1.8645412833 2.6870038977 -1.8918818866 H 2.4374575795 2.8960539908 -0.2365901548 H 3.5886502851 2.7807750595 -1.5550065966 H 3.5290585551 -1.8547048604 0.2173420555 H -1.5426401381 0.9262898402 1.8669431082 H 6.5287290839 0.4424175135 1.8397938942 H 5.4444572417 1.3232903070 0.7608713460 H 6.8743753375 0.5133025135 0.1268899823 H 6.5959374901 -2.1805407300 1.7089322635 H 6.9233200785 -2.0875549223 -0.0077156466 H 5.5177359760 -2.9893048432 0.5673877274 H -1.9423718264 1.7434269433 -0.9620307107 H -2.4699205570 2.6068175184 0.4774366382 H -1.6802828646 -2.4161057178 0.9735040148 H -1.8669293778 -1.6610366629 2.5442446697 H -3.2429811059 -2.4748710833 1.7825823469 H -6.0178305486 -0.4702583493 0.1478355454 H -5.2929477614 -1.6625710150 1.1832896278 H -6.0145224264 -2.6548330889 -1.0117702576 H -4.1562256804 -3.0424840955 -2.4928974481 H -3.1435930901 -1.7679535121 -1.6310300959 --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 Bioallethrin CONF212 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 Bioallethrin CONF212 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 Bioallethrin CONF212 water 0 1