%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Isocycloseram CONF83 water 0 1 Cl -7.2667408635 -0.1023109536 -2.3785784241 Cl -5.9562856601 -1.2583107199 2.6643122390 F -3.4688044132 3.1864541352 1.5187540004 F -2.0640421079 3.9468992995 0.0734683948 F -4.1408212767 3.7373978260 -0.4492277300 F -7.5510269059 -1.2949395509 0.2411118591 O -2.5058400114 1.8834083091 -1.6400588248 O 8.7737581363 -1.6395151529 0.1114987187 O 6.0154938514 -2.9091884446 1.7393604035 O 5.0784952215 -1.7481387110 -1.0339253374 N -1.1865446047 1.5491744647 -1.8353474955 N 5.4933561842 -0.2308205332 0.5792754048 N 7.9617915164 -2.6810973104 0.5657914526 C -2.8670322686 1.7454960146 -0.2640195604 C -1.6263256688 1.1444287117 0.4048539782 C -0.6701639314 1.1513253656 -0.7407107280 C -4.1259804615 0.9151528192 -0.1379074046 C -3.1393801902 3.1716632750 0.2266744292 C 0.7144553159 0.6949487736 -0.6534805049 C 6.7937973977 -0.7322915599 0.9059494210 C -4.4203021884 0.2900728144 1.0675693235 C -5.0041602130 0.8071310179 -1.2089085921 C 7.8859965518 -0.5512107640 -0.1406954704 C 1.5304638081 0.6323464013 -1.7850864125 C 3.3363830424 -0.2270532257 -0.4722644423 C 2.8352153653 0.1678608137 -1.7221239999 C 1.2313608421 0.3032274752 0.5765420117 C 6.8365879207 -2.2353043911 1.1395278466 C 2.5385386857 -0.1460802007 0.6616356926 C 4.7069942296 -0.8044834978 -0.3460958114 C -6.1603777530 0.0588596827 -1.0729268240 C -5.5773419781 -0.4576281510 1.1922201597 C 8.6732152136 -3.9004955947 0.8565495629 C -6.4463082794 -0.5739219838 0.1226092094 C 3.6648790771 0.1211411358 -2.9713603488 C 9.6814850844 -3.7578242719 1.9827647572 H -1.7923189887 0.1230174825 0.7512253869 H -1.2562226213 1.7114401664 1.2596871052 H 7.0930501571 -0.2629463111 1.8469277200 H -3.7530344280 0.3632034742 1.9161124642 H -4.8014881572 1.2867959771 -2.1559912090 H 7.4906949084 -0.6024932677 -1.1581108518 H 8.4557350071 0.3670887695 -0.0208875645 H 1.1403185549 0.9476792680 -2.7444776208 H 0.6286445602 0.3415087821 1.4737938272 H 5.1428009167 0.5515525687 1.1095470254 H 2.9257463879 -0.4567901007 1.6235569165 H 7.9148523114 -4.6401449918 1.1087965015 H 9.1545234891 -4.2438631178 -0.0598212711 H 4.6524287789 0.5589227436 -2.8204263636 H 3.8118192513 -0.9013205318 -3.3196786337 H 3.1767079135 0.6731538738 -3.7728050456 H 9.2018006363 -3.4210109376 2.9023811826 H 10.4793173308 -3.0598989921 1.7318937817 H 10.1408693656 -4.7265721717 2.1785228061 --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 Isocycloseram 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 Isocycloseram 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 Isocycloseram CONF83 water 0 1