%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bixlozone CONF14 water 0 1 Cl -1.8185630243 2.7559567510 1.0754445348 Cl -4.4458681214 -1.7396633889 -0.1815292309 O 2.0833611435 0.5589265387 -1.6595184130 O 2.5406253349 -0.2361776871 1.6579814754 N 1.8780397115 0.7268096457 -0.2945536842 C 3.6120410727 -0.7849606723 -0.4902294090 C 3.4228068703 0.0600193580 -1.7459777909 C 2.6347171040 -0.0986683104 0.4476353054 C 3.1663375874 -2.2353369759 -0.6869603053 C 5.0319149532 -0.7280743481 0.0489924657 C 0.6863342610 1.4176834758 0.0862461080 C -0.5835088588 0.6060867003 -0.0100459221 C -1.7877273486 1.1454424931 0.4359375008 C -0.6194453904 -0.6862202595 -0.5194495285 C -2.9801855267 0.4426056109 0.3931793917 C -1.7958650805 -1.4167653793 -0.5774735882 C -2.9681400857 -0.8437225224 -0.1183905301 H 4.1243467331 0.9011887309 -1.7646982165 H 3.5034272720 -0.4982093281 -2.6772257611 H 3.1678593551 -2.7746160147 0.2605708841 H 2.1664352025 -2.3091518547 -1.1160192935 H 3.8559154540 -2.7421885546 -1.3630100682 H 5.3543378954 0.2973454348 0.2330876206 H 5.1183196719 -1.2863866981 0.9810223248 H 5.7224654518 -1.1737345761 -0.6680764627 H 0.6089059690 2.3236080463 -0.5182608743 H 0.8378863733 1.7520218076 1.1138055159 H 0.2819147752 -1.1558469502 -0.8865774558 H -3.8955295044 0.8905811084 0.7542778528 H -1.7881805771 -2.4207718805 -0.9782050086 --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 CONF14 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 CONF14 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 CONF14 water 0 1