%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF228 water 0 1 F 1.7245363079 1.3394624280 1.7087929763 F 2.9521189598 -2.0470261042 -2.9709664744 F 1.7498312046 -2.9895210904 -1.4656028784 F 1.0105214127 -1.2600137301 -2.5134940627 F 4.3838989190 1.6417660644 1.8073670589 O -1.3572512990 -1.4970727808 0.6188904870 O 0.9926499964 1.9346525628 -1.5630962119 N 0.0068633704 -1.4575003436 0.5606711349 N -0.4181701144 0.6562720396 -0.3261061096 C -3.2987442399 -2.6531719610 1.2639958214 C -4.0858318209 -3.1788254509 2.4243377150 C -4.1079791123 -1.7166793797 2.1099104662 C -1.8078019028 -2.6266630374 1.3649840329 C 0.4252462367 -0.3689811462 0.0434724460 C 1.8960114506 -0.2063415574 -0.0398586979 C 2.7126809729 -0.9017381891 -0.9327663001 C 2.4906605227 0.6496309535 0.8652241930 C -0.1077494812 1.7471722570 -1.0805460530 C -1.2457670003 2.7228115339 -1.3089287692 C 4.0905503384 -0.7454606972 -0.8806986462 C 2.1066677266 -1.8021673445 -1.9679682102 C -2.5052540192 2.4622880113 -0.5341061590 C 3.8627629407 0.8078454254 0.9107742644 C 4.6711819632 0.1064873948 0.0455389011 C -3.4740552184 1.5885823420 -1.0253590438 C -2.7021332665 3.0503768814 0.7133499017 C -4.6108280856 1.3022469267 -0.2818481583 C -3.8416587170 2.7716906050 1.4547464670 C -4.7970554380 1.8934090317 0.9604996573 H -3.6878068697 -2.8775557592 0.2765053953 H -3.5410249261 -3.5035348507 3.3022614489 H -4.9691828765 -3.7649578056 2.2084017082 H -3.5770837252 -1.0445916509 2.7732247437 H -5.0085050982 -1.2985432277 1.6792019381 H -1.3687952483 -3.5396308618 0.9528857684 H -1.4912837382 -2.5366145438 2.4091490473 H -1.3763253251 0.5608525532 -0.0136816285 H -1.4453469468 2.7137283274 -2.3839637026 H -0.8505876641 3.7146545269 -1.0794965530 H 4.7355988881 -1.2797560408 -1.5629533552 H 5.7449839494 0.2293780691 0.0869777307 H -3.3338461317 1.1248343499 -1.9947961040 H -1.9560357166 3.7303340192 1.1070884735 H -5.3521275178 0.6187574873 -0.6748673628 H -3.9823948686 3.2389663616 2.4207270839 H -5.6836139837 1.6720515751 1.5402369804 --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 CONF228 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 CONF228 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 CONF228 water 0 1