%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization kasugamycin CONF36 octanol 1 1 O 0.7206735543 -0.8235611896 -0.2630375759 O -0.8306296172 -1.0290617354 1.4455227480 O 1.6234102521 -0.0024981261 2.4840773915 O 2.7255158138 -1.5704444537 -1.9198858682 O 4.3094488997 -0.5923607932 2.1844522482 O 5.0265476367 0.0511117207 -1.9040521687 O 5.8679170526 1.1291164540 0.6038163700 O -6.1813215999 2.5377280416 -1.6237514766 O -4.1387755415 3.3767346188 -1.2069967220 N -2.0428619449 -3.2344590682 -0.1601171858 N -3.3291894171 0.9626502740 -0.3586077096 N -5.4506498083 0.1357449147 -0.7921238394 C 2.0637254414 -0.7670749209 0.1959638932 C 2.2477735265 0.3169410545 1.2622696447 C 2.9010146335 -0.4823191553 -1.0448992311 C 3.7223604346 0.5438786633 1.5886807647 C 4.3678693057 -0.2678338338 -0.6981852457 C 4.5139088666 0.8552155456 0.3271660430 C -0.1756427543 -1.6732702859 0.3660725917 C -1.2032613977 -2.1603116907 -0.6579243430 C -2.0502876505 -0.9784467434 -1.1174746468 C -2.6693975517 -0.2591392785 0.0809578292 C -1.6034572979 0.1194632494 1.1172659086 C -2.1965514564 0.6400879215 2.4074184348 C -4.5601767651 1.0889403118 -0.7597515713 C -4.9407415303 2.4886928746 -1.2238160082 H 2.3573952454 -1.7400228856 0.6143206824 H 1.8523557521 1.2585649613 0.8505345814 H 2.5269783181 0.4492388562 -1.5009965424 H 3.7864691960 1.4107633198 2.2622090545 H 4.7697717414 -1.2011486359 -0.2761744446 H 4.1049864814 1.7740315435 -0.1075136742 H 0.3391630865 -2.5285629229 0.8203853436 H -0.6521527894 -2.5450969342 -1.5188277763 H -2.8338762179 -1.3307834725 -1.7907876313 H -1.4347148941 -0.2702823556 -1.6770257376 H -3.4113729549 -0.8946253960 0.5739405149 H -0.9571889290 0.8924695970 0.6781252424 H 0.7122559659 -0.2926144827 2.3277668941 H 3.2141247609 -1.3884639478 -2.7296994151 H 3.8548322405 -0.7738137557 3.0142480449 H 5.9697431796 0.1318915113 -1.7226163407 H 6.2348264934 0.3879374677 1.1002941395 H -2.8495704554 -0.1004824222 2.8721262332 H -1.4077121804 0.8979309595 3.1150925289 H -2.7797646329 1.5440580745 2.2318173505 H -2.4190372069 -3.0124397725 0.7539134520 H -1.4874454131 -4.0719949551 -0.0362966566 H -6.3967430082 0.3189000486 -1.0934604371 H -5.2384376333 -0.8164284304 -0.5228979506 H -6.4305481812 3.4272584237 -1.9306543250 H -2.7501561981 1.7940455845 -0.4425364193 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction kasugamycin CONF36 octanol 1 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum kasugamycin CONF36 octanol 1 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point kasugamycin CONF36 octanol 1 1