%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyfluthrin_beta CONF47 octanol 0 1 Cl -4.1141755875 3.5805704674 -1.5966045698 Cl -5.4578768492 4.0547945602 0.9118581007 F 4.7175818083 -3.1842276663 -1.4609968688 O 1.1179796122 1.1602588709 1.4160326531 O 0.5635547105 1.5461568032 -0.7141318958 O 2.3760216632 -3.4803612698 -0.1503458904 N 3.7625355856 1.7070149184 3.3179644139 C -2.1008578952 0.1473541137 0.3226136868 C -2.3050291095 1.6123981158 0.0648618635 C -1.1450757980 1.1612233841 0.9267995416 C -1.6653202326 -0.7207769038 -0.8310402898 C -2.9991543183 -0.5755949140 1.2964041720 C -3.3948986919 2.3636872766 0.7004979842 C 0.2277896846 1.3185223580 0.4179463996 C -4.2056486969 3.2124206776 0.0820341552 C 2.4851657230 1.2878037570 1.0775859685 C 3.0592052308 0.0655641476 0.3908291168 C 3.1806801823 1.5186180277 2.3461730862 C 2.4128777969 -1.1597849853 0.4352945127 C 4.2779844550 0.1863839186 -0.2654122060 C 2.9772577153 -2.2579281857 -0.1954625441 C 4.8551353761 -0.9115246870 -0.8798647528 C 4.1920300275 -2.1215106546 -0.8478961957 C 1.2326031431 -3.6654535301 -0.8854821890 C 1.0141650973 -3.0272638011 -2.0991473767 C 0.3007474322 -4.5587537480 -0.3748131313 C -0.1505421174 -3.2981989673 -2.8045553232 C -0.8563580104 -4.8204246620 -1.0931558982 C -1.0894511317 -4.1913429604 -2.3087836772 H -2.0310784721 1.9357392064 -0.9331509614 H -1.2463307836 1.3015491096 1.9972530220 H -2.5445061522 -1.1334864011 -1.3289128164 H -1.0889108480 -0.1851288694 -1.5822079526 H -1.0652392382 -1.5597773268 -0.4733550413 H -2.5238890959 -1.4998407045 1.6298762778 H -3.2310710719 0.0099905650 2.1852652843 H -3.9425316481 -0.8431792847 0.8164081672 H -3.5576118610 2.2210644062 1.7622607614 H 2.6545403120 2.1716374254 0.4518500495 H 1.4717339700 -1.2896545995 0.9559197316 H 4.7877154525 1.1412509042 -0.2994464491 H 5.8037131522 -0.8261921075 -1.3936624007 H 1.7359740042 -2.3289774126 -2.5042131909 H 0.4839032670 -5.0461803704 0.5747338463 H -0.3200313821 -2.8017605189 -3.7514293877 H -1.5823625813 -5.5165502887 -0.6931071696 H -1.9951544768 -4.3952759381 -2.8645297261 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction Cyfluthrin_beta CONF47 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Cyfluthrin_beta CONF47 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point Cyfluthrin_beta CONF47 octanol 0 1