%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization CONF7 octanol 0 1 Cl -4.9273317884 -0.2210426162 1.5921967445 S -2.0155245149 -1.6240958568 0.0338395802 O -1.8149572314 -1.9805262401 -1.3546241816 O -2.8599288771 -2.4246324955 0.8843119937 O -1.0399891203 -0.8690415441 2.7411401057 O 2.9687827298 -1.5819361712 -2.0147720043 O 5.5957682800 -0.1219896434 1.5246612424 N -1.9385134950 1.0616931173 -0.4417534861 N -0.7780670819 1.0002821124 -1.0835661590 N -3.7716968547 1.8848020756 0.5050680863 N -0.4775669414 -1.5411571254 0.6415785723 N 1.1423984263 -0.8583282780 2.1516962318 N 2.0462794815 -1.2527131036 0.0466149678 N 3.3693913626 -0.5018583024 1.8464366021 C -2.5912563789 0.0057400011 0.1395948917 C -0.3250079820 2.1317501228 -1.5472690920 C 0.9833282024 2.1025127341 -2.2735030809 C -2.6866098390 2.1788658230 -0.1976052030 C 2.0336032039 3.0390277947 -1.6735738497 C -1.0279574301 3.3607633568 -1.3870782611 C -2.2048195005 3.3943663945 -0.7103372998 C -3.7124354203 0.5731946794 0.7156311096 C 2.4089737400 2.6949081881 -0.2423525525 C -0.1944582289 -1.0785666680 1.9021238030 C 2.2276660792 -0.8811354676 1.3030361882 C 3.1099170871 -1.2331016537 -0.7499577161 C 4.4243897303 -0.4925725719 1.0437450066 C 4.3618228281 -0.8501404283 -0.2994914008 C 1.6909390367 -2.0196187937 -2.4745826938 C 5.6868149700 0.2700355103 2.8910998115 H 1.3584304622 1.0778418042 -2.2835006778 H 0.8047557386 2.3834321942 -3.3152520059 H 1.6883881491 4.0746345442 -1.7293199161 H 2.9225908669 2.9884747874 -2.3055786228 H -0.6145610570 4.2657643227 -1.8096348327 H -2.7685160584 4.3038627545 -0.5597723409 H 1.5558442328 2.7484675096 0.4369471088 H 2.8211707637 1.6867765252 -0.1775119246 H 3.1682680453 3.3791823188 0.1377774388 H 1.3435021676 -0.5456834633 3.0927458992 H 5.2281561918 -0.8321263768 -0.9445857200 H 1.3658153521 -2.9229217228 -1.9571272408 H 1.8214877499 -2.2459997136 -3.5293223710 H 0.9315173764 -1.2429358736 -2.3745310901 H 6.7297937718 0.5296649506 3.0524538246 H 5.4110480267 -0.5415501372 3.5645103388 H 5.0645035127 1.1397326838 3.1039279397 H 0.3051614751 -1.5714450881 -0.0298415812 --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 CONF7 octanol 0 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 CONF7 octanol 0 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 CONF7 octanol 0 1