%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Flucythrinate CONF85 water 0 1 F -3.5704582098 -3.0864434841 1.5743593051 F -4.7699063056 -1.6219591584 0.5322524231 O 3.3893907134 0.3609306425 0.6940174644 O 3.4851930696 0.0149208480 -1.5115791890 O -2.7432994226 -1.9225991036 -0.1348781314 O -1.4035641906 1.6486075703 0.6811460291 N 4.0495467546 2.8301231006 2.7761776072 C 2.9300609713 -1.8258012638 -0.0375263728 C 3.5507044365 -2.8773863684 -0.9686667442 C 1.4135750104 -1.8324116388 -0.0335854518 C 5.0719648778 -2.8552849599 -0.8638011822 C 3.0210838644 -4.2621110424 -0.6172094126 C 3.3230317301 -0.4151452264 -0.3997060407 C 0.7091566576 -2.0379220232 1.1432305783 C 0.6908840735 -1.6283680822 -1.2080711505 C 3.4250805987 1.7643097812 0.4743651284 C -0.6807267083 -2.0698278855 1.1661671857 C -0.6908196512 -1.6509330911 -1.2050007294 C -1.3761663469 -1.8785323808 -0.0183529586 C 2.0846968024 2.2934331021 0.0154468397 C 0.9191887783 1.7399672412 0.5267722392 C 2.0310875397 3.3297014074 -0.9047716957 C -0.3094383066 2.2271880559 0.1063896870 C 3.7785871405 2.3452036163 1.7695546745 C 0.7947325376 3.8233565349 -1.2952714090 C -0.3806709632 3.2829976275 -0.7956530777 C -3.5282059297 -1.8697091425 0.9750977815 C -2.6133664355 1.6130466220 0.0336770649 C -2.7260546833 1.2855459330 -1.3116116165 C -3.7419275636 1.8502671543 0.8048941178 C -3.9881682670 1.2061797861 -1.8825217546 C -4.9982316381 1.7575300374 0.2222487127 C -5.1270740967 1.4420339069 -1.1233456773 H 3.2721027380 -2.0265596731 0.9820808018 H 3.2653759457 -2.6492742220 -2.0001591329 H 5.3950960655 -3.0789384747 0.1555431471 H 5.5014425516 -1.8921411596 -1.1435501333 H 5.5122999000 -3.6062888269 -1.5209713180 H 3.2380008067 -4.5138904066 0.4237681381 H 1.9434022753 -4.3438999016 -0.7607730851 H 3.4917347044 -5.0200719945 -1.2444709504 H 1.2470559326 -2.1929459473 2.0703362707 H 1.2028786332 -1.4557345820 -2.1464136163 H 4.2090795156 2.0425880302 -0.2372808844 H -1.1761799120 -2.2602805273 2.1085389522 H -1.2429092214 -1.5002686340 -2.1238269799 H 0.9470534076 0.9355372928 1.2520221620 H 2.9432347781 3.7487649164 -1.3098524895 H 0.7414687611 4.6398246147 -2.0029619304 H -1.3334448225 3.6872470939 -1.1111892723 H -3.2288719490 -1.1182144760 1.7088791257 H -1.8468360255 1.0892824530 -1.9120575190 H -3.6363436423 2.1006552517 1.8531071642 H -4.0777272907 0.9532918394 -2.9309428515 H -5.8778775074 1.9410927963 0.8252504902 H -6.1069595248 1.3750955915 -1.5769086585 --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 Flucythrinate CONF85 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 Flucythrinate CONF85 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 Flucythrinate CONF85 water 0 1