%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Acynonapyr CONF498 octanol 0 1 F 6.8375218341 -2.7552706130 0.1769360207 F 7.8247107951 -0.8543272662 0.0878583935 F 7.1781552139 -1.6412806432 1.9841718673 F -7.8558779075 -2.1951512296 0.2992498339 F -8.4255000641 -0.3151977287 -0.5619147056 F -7.6222586101 -1.8718179311 -1.8143908244 O 1.8597658008 0.9184015239 -0.2269114746 O -2.3158094558 0.5163132294 0.1287607445 O 3.2855271727 0.1869963237 -2.2092677057 N -1.9964739899 1.2556840645 1.2910082498 N -3.8408061557 -0.5876249632 -1.0260742899 C -1.0890710200 0.4483703472 2.1063938313 C -1.3474070681 2.4972775159 0.8708773394 C 0.2143771733 0.1006196430 1.3739763118 C -0.0519661034 2.2540082187 0.0849182117 C 0.9268787208 1.3156311824 0.7827070407 C -0.9183656448 1.1987658387 3.4297463327 C -1.1957754686 3.3465724906 2.1353546255 C -0.4451635970 2.6407745033 3.2623894174 C 3.0335596147 0.3597897674 0.0996496081 C -3.6031202801 0.1431084605 0.0450235795 C 3.8214645513 -0.0505839625 -1.0020645307 C 3.5168855946 0.1720319608 1.3824650653 C -4.5876992373 0.4814503553 0.9756386544 C 5.0464728490 -0.6475781135 -0.7835784459 C 4.7535852419 -0.4327183672 1.5968146601 C 5.5115208841 -0.8447804055 0.5211579050 C -5.8637460526 0.0174516673 0.7455637360 C -5.0715019709 -1.0296526389 -1.2362942325 C -6.1271187151 -0.7580862281 -0.3817365550 C 4.0043135797 -0.1989136042 -3.3725234352 C 6.8304649183 -1.5182474594 0.7002075242 C -7.5004874547 -1.2849111413 -0.6208144921 C 3.1641417248 0.1413651409 -4.5843871164 C 1.8470618253 -0.6186166091 -4.6473124259 H -1.6012506041 -0.4904120408 2.3323349230 H -2.0427049510 3.0216522925 0.2109335698 H -0.0168645380 -0.5896912223 0.5581670729 H 0.8631081001 -0.4442450260 2.0625764674 H 0.4276640410 3.2142750015 -0.1181929234 H -0.3089883552 1.8239393459 -0.8869046051 H 1.4712285519 1.8614444782 1.5566562806 H -0.2319487815 0.6397731731 4.0689978361 H -1.8872476347 1.1950004123 3.9362340902 H -2.2005654456 3.6053352697 2.4797004059 H -0.7044951614 4.2861901518 1.8748665606 H 0.6308854968 2.6740587956 3.0870673674 H -0.6021140124 3.1836461645 4.1969986652 H 2.9441224343 0.4843897738 2.2444138886 H -4.3645288484 1.0837628998 1.8418379084 H 5.6522464108 -0.9665402646 -1.6219730518 H 5.0922524344 -0.5701235825 2.6140781806 H -6.6487455537 0.2658534447 1.4492017667 H -5.2070237069 -1.6278684335 -2.1292223564 H 4.2134131692 -1.2750054527 -3.3482292750 H 4.9645048710 0.3277401204 -3.4136553908 H 2.9849061304 1.2194937997 -4.6140875264 H 3.7684736645 -0.0921457299 -5.4641554624 H 1.3046847313 -0.3806644343 -5.5630213915 H 2.0126500911 -1.6979730079 -4.6370379405 H 1.1928233697 -0.3750708493 -3.8100209168 --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 Acynonapyr CONF498 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 Acynonapyr CONF498 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 Acynonapyr CONF498 octanol 0 1