%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Fenpyroximate_E CONF45 octanol 0 1 O 1.3178023040 -0.0137786057 -1.0446536911 O 0.7656547391 2.0438589068 0.7245565155 O -5.0695711759 -1.6061166683 0.4115779399 O -5.2572567605 -0.5996088757 -1.5678661770 N 3.4111049999 -1.0213900219 -0.8572498709 N 4.6348937785 -0.8022717927 -0.3605071478 N 1.8678273387 2.8088055499 0.9700245341 C 3.2874444809 0.9431619788 0.1304440031 C 2.5713771794 -0.0142392866 -0.5737660366 C 4.5866593196 0.3749979271 0.2182421185 C 5.7864413538 0.9608585030 0.8724390302 C 3.1237822355 -2.2402210687 -1.5747111548 C 2.9693342683 2.2444447625 0.6765340790 C -1.5737303180 1.9025221208 0.7614589079 C 0.4245717656 -0.9416401150 -0.5574172088 C -0.3976573476 2.7466163890 1.1451665384 C -2.1825686191 2.0579858405 -0.4797172182 C -2.0340276388 0.9102608317 1.6201614862 C -3.6777330724 0.2349934145 0.0002649766 C -3.2270136340 1.2334803403 -0.8587808419 C -3.0795282817 0.0827875287 1.2490145578 C -0.6471718719 -1.2539352174 -1.3802534816 C 0.5721928644 -1.5412302642 0.6845731123 C -1.5743401106 -2.1929084069 -0.9568556276 C -0.3610917713 -2.4873011589 1.0881005747 C -1.4326977572 -2.8207091878 0.2733193139 C -4.7448041320 -0.6759146325 -0.4758162104 H 5.6110777211 1.1626722825 1.9299400304 H 6.6302649263 0.2768092001 0.7957924219 H 6.0767047371 1.9040503229 0.4063768576 H 2.6929982949 -2.9966694659 -0.9188871738 H 2.4376224303 -2.0473376066 -2.3958014460 H 4.0558263368 -2.6172030343 -1.9853847291 H 3.8238159284 2.8730261958 0.9040275124 H -0.4465100095 3.7244529297 0.6577118488 H -0.3734032043 2.9077880934 2.2273901316 H -1.8340357339 2.8269208309 -1.1583075245 H -1.5685819095 0.7794729749 2.5894369866 H -3.6815696169 1.3606610813 -1.8321057682 H -3.4079458534 -0.6852150108 1.9350097157 H -0.7505388232 -0.7692427330 -2.3427564199 H 1.3974282370 -1.2863808995 1.3377948928 H -2.4097345667 -2.4369369017 -1.6007079726 H -0.2451023092 -2.9605860207 2.0545380547 H -2.1566330300 -3.5568329783 0.5965590983 H -5.7609081327 -2.1826240602 0.0511214570 --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 Fenpyroximate_E CONF45 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 Fenpyroximate_E CONF45 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 Fenpyroximate_E CONF45 octanol 0 1