%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization streptomycin CONF323 water 1 1 O 0.4638660208 0.6922214339 -0.5536686024 O -0.7987891436 1.3726126502 -2.3710336948 O -2.7745428708 0.1515101609 -0.0071382493 O -3.0225000143 0.3500172040 2.2942233299 O -3.6423799970 1.9868474998 -1.7918914620 O 1.1728738686 -0.3114528703 -3.3047787473 O 4.6703330497 -0.8602069986 0.9548807193 O 3.8669200056 -0.6625594196 -3.7644441669 O -4.9584283159 -3.1622950356 1.3161325019 O -2.5050231480 -3.1951568546 2.8546394328 O -2.0597647773 4.0624528428 0.5055089815 O -0.7459616811 -1.5405156476 4.3598313434 N 1.9602677564 -0.3679866150 1.5126753860 N 5.5173559917 -1.5018449512 -1.5809438212 N -5.4386693304 -0.8744337414 -0.2650125753 N 3.2089817982 1.2046420115 2.6792274886 N 1.7051850030 -0.1323929901 3.7757780194 N 6.6739930615 0.2368168090 -2.7035977576 N 7.7321330038 -1.7192227273 -2.1247581640 C -1.8635660207 1.1753341455 -0.2839802320 C 1.4699194006 -0.2515239342 -0.8783468728 C -2.4760995232 2.3457467935 -1.1080404662 C -0.7680159261 0.5945226203 -1.2016075835 C 2.5376176854 -0.1020451402 0.2090148576 C 2.0847080179 -0.0214386117 -2.2668481759 C 3.7235834669 -1.0165120838 -0.0753841895 C -1.2900513115 2.6688615288 -2.0399702457 C 3.2969308773 -0.9211538308 -2.5011665886 C 4.3481473254 -0.6801945527 -1.4278549876 C -3.6710228112 0.3450995812 1.0518722224 C -4.6959238191 -0.7868704799 0.9758680744 C -4.0074754220 -2.1216622030 1.2608012234 C -3.2852753762 -2.0418135171 2.5955229755 C -2.3343092947 -0.8446748545 2.6314279915 C -1.6270327097 3.4345952039 -3.2921309107 C -2.8347428342 3.5388978423 -0.2552236096 C -1.7606697290 -0.6138969238 4.0267400014 C 2.3060417133 0.2250382630 2.6519017008 C -6.4308089382 0.1744646800 -0.4306773414 C 6.5631052715 -1.0067037036 -2.1485462791 H -1.3995456131 1.5678632650 0.6268627833 H 1.0504930211 -1.2681129940 -0.8431724040 H -0.9826390714 -0.4425826159 -1.4773964033 H 2.8785024403 0.9380179282 0.1843442733 H 2.4177953877 1.0250089041 -2.3209089061 H 3.3619171169 -2.0560626289 -0.1048857130 H -0.5322613064 3.2182439215 -1.4676316293 H 2.9687055920 -1.9706319751 -2.4399141635 H 4.5788616429 0.3977890225 -1.4131570478 H -4.1630939430 1.3225243222 0.9877434720 H -5.4194938295 -0.6031150106 1.7781465564 H -3.2670670260 -2.3259151258 0.4727583394 H -4.0386661699 -1.9032767039 3.3844824263 H -1.5005893949 -1.0177904036 1.9352366914 H -0.7273599799 3.6107409052 -3.8812774321 H -2.3486827182 2.9098812268 -3.9169436537 H -2.0434700002 4.4077895252 -3.0307073177 H -3.8644187394 3.9129342213 -0.3819455084 H -3.4689667185 1.2425340718 -2.3812861660 H 0.5710557202 0.4378320845 -3.4051127077 H -4.7895498282 -0.8434469056 -1.0428007300 H 5.4908696047 -1.2428453853 0.6103909476 H 3.1778618007 -0.7731069166 -4.4294819301 H -1.3088756895 0.3795647138 4.0662121505 H -2.5701477227 -0.6338013775 4.7672314659 H -5.5494371248 -3.0168719586 0.5650580807 H -3.0858801822 -3.8988611589 3.1624218352 H -7.1948576568 0.0855688586 0.3420233829 H -6.9265576326 0.0554487265 -1.3932593669 H -6.0377077242 1.1955098537 -0.3884251884 H -1.0728635761 -2.4259613608 4.1505593113 H 3.4624066893 1.5956193286 3.5737278619 H 3.9169586643 1.2586358376 1.9652889079 H 0.8964075684 -0.7511779497 3.7937307367 H 1.9840714865 0.2920323698 4.6460868245 H 5.8413830997 0.6353583765 -3.1028125622 H 7.5047571613 0.4278405645 -3.2411173134 H 8.3554070749 -1.5971557948 -2.9080070990 H 7.6298769711 -2.6795357966 -1.8400816691 H 1.3295752683 -1.1561077308 1.5831935348 --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 streptomycin CONF323 water 1 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 streptomycin CONF323 water 1 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 streptomycin CONF323 water 1 1