%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization dodemorph_trans CONF26 octanol 1 1 O 4.4759486076 0.6755585271 -0.3463895814 N 1.6210179599 0.4146309845 -0.1445216099 C 0.2404499103 0.9197504770 0.2550316487 C -0.3297577340 0.1274212605 1.4324007342 C -0.7110961379 0.9170181850 -0.9436250678 C 2.2889441883 1.3199309318 -1.1318033404 C 2.5340031317 0.2495270581 1.0276743972 C 3.6835719935 0.8369674747 -1.5031427666 C 3.9178792159 -0.2111008317 0.5988084801 C -0.5030340040 -1.3793390761 1.2267551381 C -1.9331261143 1.8089626933 -0.7159632757 C -1.5577597002 -1.9859364629 2.1558415630 C -3.0405287675 1.5840879592 -1.7457582827 C -2.9920360248 -1.5494243311 1.8550423208 C -3.7370569641 0.2271698499 -1.6335695493 C -3.5478555336 -2.0957327876 0.5411366099 C -4.5941309530 0.0677192436 -0.3747051988 C -4.8119699138 -1.3847452906 0.0536307893 C 3.6760985228 -0.3881115284 -2.4081860224 C 4.8372749931 -0.2666704436 1.7986861713 H 0.4190866779 1.9481519470 0.5806490965 H -1.2984969833 0.5855455841 1.6331370943 H 0.2504023636 0.3163835171 2.3375899477 H -1.0171462338 -0.1095221911 -1.1545794679 H -0.2187019784 1.2728553362 -1.8486895367 H 2.3289589099 2.3039847915 -0.6634160346 H 1.6790759964 1.3873071306 -2.0274269822 H 2.1095611837 -0.4897196765 1.7008137880 H 2.5755987524 1.2143348954 1.5364127325 H 4.1402643422 1.6594675479 -2.0587262369 H 3.8331881308 -1.2218080660 0.1755553030 H 0.4486316597 -1.8904941169 1.4001768168 H -0.7684221373 -1.6024888279 0.1907581050 H -1.6121398261 2.8534999295 -0.7524683832 H -2.3411431454 1.6614646990 0.2862997550 H -1.3105599837 -1.7275981044 3.1902359834 H -1.4933025552 -3.0765998484 2.0963900633 H -2.6226923331 1.6958541516 -2.7512562017 H -3.7835586714 2.3804857959 -1.6401780413 H -3.0464958243 -0.4572831132 1.8636724662 H -3.6403647189 -1.8738843121 2.6742196771 H -2.9853600404 -0.5652871055 -1.6824399166 H -4.3678774112 0.0766280358 -2.5139866152 H -3.7629831272 -3.1610974397 0.6673634591 H -2.7856172100 -2.0478493441 -0.2418380987 H -5.5660092706 0.5389070852 -0.5466524728 H -4.1528181735 0.6221927351 0.4579317158 H -5.2363256542 -1.9465120358 -0.7847197732 H -5.5672114677 -1.4138788292 0.8456710507 H 3.1224151819 -1.2389233112 -2.0077130047 H 3.2260059555 -0.1306197073 -3.3671815404 H 4.6965057984 -0.7194042673 -2.6020328931 H 4.4601722311 -0.9772455197 2.5341314439 H 5.8331388658 -0.5966189511 1.5026746183 H 4.9261229703 0.7083917994 2.2799166005 H 1.4942633898 -0.5065166747 -0.5766267556 --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 dodemorph_trans CONF26 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 dodemorph_trans CONF26 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 dodemorph_trans CONF26 octanol 1 1