%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization kasugamycin CONF33 octanol 1 1 O 0.7628974080 -0.7795673543 -0.3137045745 O -0.8006679189 -0.9490028250 1.3888614536 O 1.5854394215 0.2353441392 2.3843680340 O 2.8055940883 -1.7253637200 -1.8285915030 O 4.2411473288 -0.4928909825 2.2609919057 O 5.1792198623 -0.2028093494 -1.8263829969 O 5.9534134176 1.0350768626 0.6214420743 O -6.3259361771 2.4030652816 -1.6008895196 O -4.3362978592 3.3541065057 -1.1673128574 N -2.0109983630 -3.1791168091 -0.2113873105 N -3.3811820367 0.9733594878 -0.3769316498 N -5.4422240046 0.0265346907 -0.8501105427 C 2.0922064463 -0.7302343907 0.1865812719 C 2.2743714778 0.4286010848 1.1703481894 C 2.9912673625 -0.5784863118 -1.0343385726 C 3.7418914832 0.6180353245 1.5492040547 C 4.4500133157 -0.3982696889 -0.6349777004 C 4.6007641230 0.7945357515 0.3068276572 C -0.1523386203 -1.6100408011 0.3148140191 C -1.1805114624 -2.0970542545 -0.7085249342 C -2.0407292482 -0.9223128772 -1.1603199577 C -2.6627927238 -0.2202024019 0.0464259379 C -1.5828452894 0.1922037716 1.0527780830 C -2.1498537634 0.7375685647 2.3443331287 C -4.6145251855 1.0331249298 -0.7860162504 C -5.0813569793 2.4188353082 -1.2110365143 H 2.3343149393 -1.6750300998 0.6936489575 H 1.9373294266 1.3487106260 0.6682395307 H 2.6791229701 0.3276257974 -1.5795471456 H 3.8168749046 1.5324313059 2.1557072774 H 4.7896054909 -1.3114500038 -0.1234575419 H 4.2510914924 1.6924185054 -0.2146425702 H 0.3480195281 -2.4681198296 0.7796203200 H -0.6297017680 -2.4753774350 -1.5723078774 H -2.8194726515 -1.2814648399 -1.8355639896 H -1.4351661906 -0.2017279649 -1.7153322873 H -3.3694766271 -0.8788070950 0.5609819919 H -0.9497170166 0.9580149487 0.5825745574 H 0.7100013775 -0.1459109430 2.2205970657 H 3.3285758465 -1.6262201953 -2.6315287933 H 3.7058841837 -0.6096666631 3.0538294218 H 6.1088781254 -0.0978590509 -1.5972681128 H 6.2710930028 0.3175809822 1.1824644510 H -2.7330780575 1.6406383647 2.1645484279 H -2.7952955247 0.0078912894 2.8359834319 H -1.3461340208 1.0064412256 3.0308368718 H -2.3768572837 -2.9681784991 0.7094929637 H -1.4517538179 -4.0162308077 -0.1030851369 H -6.3965243445 0.1547690760 -1.1563319701 H -5.1706979978 -0.9184310756 -0.6175628884 H -6.6310038468 3.2835382511 -1.8811282641 H -2.8525973107 1.8394741346 -0.4364350041 --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 CONF33 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 CONF33 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 CONF33 octanol 1 1