%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF108 water 0 1 O 2.8361999489 1.5204265292 0.5093440132 O 3.4869674789 -1.0907531096 -0.0247855023 O -2.6433691095 1.9681823875 0.1525543990 N 1.3621738180 -1.8886401698 -0.4050419921 C 3.4611150033 -0.1886480902 -1.1369820836 C 3.6751809962 1.2184935420 -0.5922102960 C 4.5630879828 -0.5617872869 -2.1037380202 C 1.4948825424 1.6261541901 0.3398340773 C 0.7255913514 1.5322191024 1.4984651590 C 0.8680486180 1.8325551603 -0.8851404255 C -1.2703523488 1.8374664368 0.2104478601 C 2.3303367673 -1.6018001266 0.4399015455 C -0.6529546301 1.6366536682 1.4349937985 C -0.5149769713 1.9346199357 -0.9447583752 C -3.3793171819 0.8940339682 -0.2678479457 C 2.2494134701 -1.8433345742 1.8125835824 C -4.7131345974 1.1430325325 -0.5747334487 C -2.8605995233 -0.3903381666 -0.3768581512 C 1.0894502442 -2.4083644594 2.3001991735 C 0.2448857212 -2.4257515237 0.0831427676 C 0.0530491893 -2.7075446418 1.4204275224 C -5.5245148687 0.1012689399 -0.9953891822 C -3.6868900904 -1.4226902717 -0.8030699461 C -5.0171943828 -1.1871591735 -1.1163632578 H 2.4994353191 -0.2647734819 -1.6457798605 H 4.6904022381 1.3134054527 -0.2033388914 H 3.5692932077 1.9481412060 -1.4009961326 H 4.3999005057 -1.5581621723 -2.5123844363 H 4.5809306105 0.1390962546 -2.9374616132 H 5.5420788089 -0.5397332215 -1.6241162742 H 1.2128369167 1.3706270026 2.4516639990 H 1.4325110382 1.9182229336 -1.8036531951 H -1.2442438537 1.5581396106 2.3384251119 H -0.9985046212 2.0923894246 -1.9005851687 H 3.0717073866 -1.5843555935 2.4655387727 H -5.1076640691 2.1473414111 -0.4849109548 H -1.8274817705 -0.5986133267 -0.1320265244 H 0.9872380438 -2.6054928975 3.3591332358 H -0.5300813075 -2.6511584274 -0.6404823226 H -0.8729295745 -3.1471485963 1.7623214874 H -6.5601887879 0.3021546552 -1.2364933435 H -3.2764068293 -2.4209915422 -0.8872374083 H -5.6525917368 -1.9962906807 -1.4501934698 --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 CONF108 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 CONF108 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 CONF108 water 0 1