%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrisoxazole_RS CONF20 octanol 0 1 Cl -4.8739845106 -1.8462186755 -1.0344073872 O 1.8242944791 -1.6813670369 -0.2881974342 N 1.9530086863 -0.3096017943 -0.6347638509 N 2.1322152637 4.1624493391 0.8156216004 C 2.1805468737 0.3696563741 0.6551683524 C 1.1918078317 -0.4039454045 1.5607886514 C 0.8788562959 -1.6810770977 0.7530566308 C 1.7564047626 1.8141740361 0.4730420406 C 3.6039641836 0.2180879229 1.1885104976 C -0.5491226406 -1.7261180030 0.2608519179 C 3.0003139384 -0.2066777418 -1.6187566175 C 0.5628886623 2.1127235430 -0.1836123204 C 2.4956539898 2.8891591699 0.9486285110 C -1.5691211038 -1.9074801650 1.1912872585 C -0.8904292768 -1.5975774106 -1.0798446035 C 0.1759202320 3.4311378841 -0.3294376248 C -2.8991909150 -1.9480600160 0.8061518340 C -2.2189195962 -1.6313305559 -1.4826576851 C 0.9966467691 4.4237796819 0.1876344994 C -3.2140834356 -1.8044374719 -0.5360119744 H 1.6506776496 -0.6382963731 2.5213563222 H 0.2894076730 0.1693481712 1.7692007743 H 1.0738123194 -2.5781198288 1.3460200451 H 3.8895368371 -0.8345895194 1.2157124170 H 3.6797108825 0.5933319510 2.2093972048 H 4.3420670694 0.7487955533 0.5857971017 H 3.9524220430 -0.6587413813 -1.3192655933 H 3.1707399709 0.8490577306 -1.8290261012 H 2.6745233872 -0.6742756706 -2.5483794867 H -0.0562316069 1.3172883311 -0.5786719140 H 3.4320833259 2.7285009476 1.4696103461 H -1.3307274698 -2.0216976211 2.2425990310 H -0.1277271752 -1.4616441820 -1.8336946838 H -0.7447479061 3.6897414774 -0.8347976507 H -3.6756974911 -2.0918292053 1.5454113254 H -2.4669694804 -1.5225155679 -2.5299414487 H 0.7208849253 5.4680001028 0.0894835113 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF20/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 pyrisoxazole_RS CONF20 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF20/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 pyrisoxazole_RS CONF20 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/octanol/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyrisoxazole_RS CONF20 octanol 0 1