%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization polyoxin CONF220 gas -1 1 O 1.7860333306 1.6417112030 1.3795719984 O 0.2839079355 3.8088489545 -1.0076688036 O 2.6357301602 4.2536719486 0.1216052509 O -1.9013315040 3.1993736568 0.3279258937 O -2.9450344297 1.2663375809 0.6707677716 O 5.2172921286 1.8195720867 -0.8564456187 O -0.0582753801 -1.4288332851 1.7799631410 O -2.8013610078 -0.7710229115 -1.2770577724 O -3.1368302353 -1.4536149612 1.7380491355 O 5.0117492319 -2.6442175807 -1.5571782823 O 2.2459163578 -3.7202608019 -0.8202435446 O -5.3180527405 -0.6729622332 0.2498950995 O -6.3319364144 -0.7222524449 -1.7703006562 N 3.4312159307 0.6976460932 0.0182868954 N -0.4686881149 0.0998546387 0.1593218809 N 5.0442811120 -0.4070419931 -1.2204319376 N -0.9082990032 -3.5717062323 0.2197674939 N -5.6091967395 1.2256330847 -0.8223972942 C 0.5986072955 2.2429122359 0.8583017819 C 0.9633149594 2.6765783365 -0.5637758053 C 2.4561385551 2.9807669931 -0.4283975957 C 2.9004237961 1.9541582120 0.6189461184 C -0.5833301192 1.2891547267 0.9811341302 C -1.9282914767 1.9982981901 0.6320502214 C 2.8963411383 -0.5188443304 0.3327739304 C 4.6085929181 0.7876836138 -0.6935832121 C -0.4988098069 -1.1610846352 0.6793018032 C -1.0840961409 -2.2221184336 -0.2623254724 C -2.5858786360 -1.9845195353 -0.6009892154 C 3.3838244548 -1.6897023978 -0.1223485823 C -3.4971674813 -2.2058697501 0.6133582824 C 4.5157292718 -1.6713576331 -1.0180192140 C 2.8094403092 -3.0186453259 0.2645597164 C -4.9846673557 -2.0471716552 0.2850467722 C -5.7845783005 -0.1176940143 -0.8814400974 H 0.3774140275 3.1297845656 1.4617862514 H 0.8383769424 1.8251880258 -1.2511768525 H 2.9904950673 2.8767593884 -1.3776950886 H 3.6926073873 2.3682778796 1.2491289789 H -0.6418551890 0.9565893665 2.0221091752 H -0.8714649312 0.1697345176 -0.7632222414 H -0.6078697355 3.7693729269 -0.5858256878 H 1.8682340219 4.7655259377 -0.1689789390 H 2.0538100137 -0.4936707275 1.0074358771 H -0.5541021786 -2.1291542027 -1.2176117840 H -2.8303790041 -2.7786688475 -1.3144618532 H 5.8765758945 -0.3454895823 -1.7893224069 H -3.3597401114 -3.2566771744 0.8905132215 H -0.0134778308 -3.9333550512 -0.0798725571 H -0.9039895562 -3.5671303963 1.2320076681 H 2.0123635808 -2.8689560186 0.9929954822 H 3.5869077734 -3.6180729476 0.7557030838 H -5.2457626219 -2.5480876113 -0.6497944027 H -5.5728233391 -2.5019347372 1.0863603325 H -2.9411720350 -0.0515036590 -0.6358960249 H -3.2104894618 -0.5059062616 1.5383177014 H 2.9542541415 -3.8966117350 -1.4467371352 H -4.8593271836 1.5801631702 -0.2387776425 H -5.7851647444 1.7235951063 -1.6756883194 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction polyoxin CONF220 gas -1 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum polyoxin CONF220 gas -1 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point polyoxin CONF220 gas -1 1