%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bixlozone CONF43 water 0 1 Cl -1.8260048036 2.8818760006 0.6954593095 Cl -4.6175442582 -1.6392549522 0.0177364384 O 2.2272826355 -0.3121179034 1.4702513921 O 2.4468979511 0.6965907579 -1.8229770478 N 1.8308608488 0.3981047375 0.3459581829 C 3.6775956255 -0.8080329389 -0.3071954518 C 3.0380099587 -1.3760085911 0.9540126987 C 2.5995634637 0.1762668933 -0.7266929032 C 4.9606721287 -0.0297262332 -0.0101736328 C 3.9106824844 -1.8630065730 -1.3747249543 C 0.6717820963 1.2194133284 0.4796330871 C -0.6363071390 0.4727570640 0.3759675435 C -1.8413856851 1.1644291997 0.4632315798 C -0.7065703351 -0.9008575952 0.1799525664 C -3.0704578828 0.5361932777 0.3550053641 C -1.9203985710 -1.5617588908 0.0732638449 C -3.0937094587 -0.8342872241 0.1606158969 H 2.4039250781 -2.2384399728 0.7193080256 H 3.7494229086 -1.6522836153 1.7306806657 H 5.3083431599 0.4997094465 -0.8978141264 H 4.8253047498 0.7014854505 0.7878269684 H 5.7472324799 -0.7197226583 0.2974421431 H 4.6430594032 -2.5929930600 -1.0281853645 H 2.9926019379 -2.3983581906 -1.6200695667 H 4.2986625487 -1.4143645693 -2.2891571466 H 0.7332767983 1.9769146372 -0.3035154295 H 0.7324195396 1.7573292964 1.4287588956 H 0.1985125245 -1.4862029718 0.0924483948 H -3.9868512571 1.1059252902 0.4189070877 H -1.9416986362 -2.6315877890 -0.0796566570 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read output=wfx Wavefunction bixlozone CONF43 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read td=(singlets,nstates=10) Electronic spectrum bixlozone CONF43 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read Single Point bixlozone CONF43 water 0 1