%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization terbutryne CONF5 water 0 1 S -0.6933927395 3.0902726179 0.0558197534 N 1.7444111853 -1.1416568218 -0.0748572311 N -0.5133499231 -1.2849592547 -0.2206926828 N 0.5348890452 0.8300802442 -0.0215488951 N -2.8025760701 -1.3472509574 -0.4080689085 N -1.8206006624 0.6934708949 -0.1641731105 C 3.0982100594 -0.5858053409 0.0258420214 C 3.2913314760 0.1824072577 1.3319643544 C 4.0368410818 -1.7900004176 0.0168587242 C 3.4258065286 0.3039317871 -1.1723624614 C 0.5700845109 -0.5042880331 -0.1061602419 C -1.6738764453 -0.6461608588 -0.2529721412 C -2.8910464830 -2.7904612609 -0.3742565671 C -0.6855909960 1.3436598117 -0.0556329616 C -2.9360303300 -3.3699314930 1.0299011776 C -2.4463850482 3.4995465074 0.0044418535 H 4.3296875076 0.5057254284 1.4194645840 H 2.6628061253 1.0690317123 1.3811805798 H 3.0657608177 -0.4471334905 2.1940827564 H 5.0723246513 -1.4578151517 0.0841504119 H 3.9315466215 -2.3693963946 -0.9026374453 H 3.8432433213 -2.4534022725 0.8619965609 H 3.3097946251 -0.2428125181 -2.1095289289 H 2.7908300992 1.1867590148 -1.2107256433 H 4.4616431513 0.6411187038 -1.1111398440 H 1.6765340485 -2.1446806514 -0.1505891776 H -3.6605506679 -0.8243671226 -0.3323387248 H -3.7952057037 -3.0674216098 -0.9154889780 H -2.0556979245 -3.2103090244 -0.9318319573 H -3.7968979400 -2.9937724804 1.5836242700 H -3.0182060939 -4.4564045302 0.9842607383 H -2.0357898741 -3.1264227368 1.5942206400 H -2.9787867390 3.1007073168 0.8656047205 H -2.9152324951 3.1550604492 -0.9147908256 H -2.5008855350 4.5881138887 0.0350513711 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction terbutryne CONF5 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum terbutryne CONF5 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point terbutryne CONF5 water 0 1