%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Fenpyroximate_E CONF37 octanol 0 1 O 1.3147323449 -0.2164874459 -1.0005289994 O 0.7908195827 1.7187778708 0.9190328155 O -5.6532422262 -1.0662848323 -0.0942459450 O -5.2033295159 -0.0607532295 -2.0312860336 N 3.5165303761 -0.9875302967 -0.8918177269 N 4.7470879429 -0.5700903617 -0.5727168236 N 1.6916682361 2.7363083035 0.8026263792 C 3.2530085166 1.0636101402 -0.1388585919 C 2.5929421478 -0.0479520381 -0.6372708701 C 4.6134735425 0.6621840052 -0.1375441799 C 5.7865097192 1.4647852454 0.2985638259 C 3.3078950340 -2.3097435164 -1.4300829046 C 2.7993645044 2.3680009854 0.2966894948 C -1.5589405695 1.5060753247 1.0535637812 C 0.5154106582 -1.1148076062 -0.3344233755 C -0.3382348742 2.1063209312 1.6848933010 C -1.8776665772 1.8142568054 -0.2682132894 C -2.3708074227 0.6266361544 1.7569211243 C -3.7951474757 0.3623024147 -0.1641052004 C -2.9826920872 1.2482816106 -0.8721058386 C -3.4856653430 0.0596827722 1.1585324705 C -0.6318707941 -1.5117751079 -1.0065082618 C 0.8053922083 -1.5977639968 0.9328807537 C -1.4992162198 -2.4059401400 -0.4001823857 C -0.0704254364 -2.5019947431 1.5217696634 C -1.2217678699 -2.9093156019 0.8646317574 C -4.9404113222 -0.2578526265 -0.8680890258 H 5.6980713781 1.7713571294 1.3418559640 H 6.7048526787 0.8889265666 0.1938769761 H 5.8914431411 2.3735006221 -0.2969058803 H 2.9585697273 -3.0022950413 -0.6642755459 H 2.5848995259 -2.2820026487 -2.2429413130 H 4.2561562171 -2.6661138501 -1.8217507348 H 3.5161070252 3.1792650927 0.2193508738 H -0.4131595380 3.1969391615 1.7029121781 H -0.2260422872 1.7629498152 2.7182015420 H -1.2550502671 2.5003172728 -0.8294966752 H -2.1279858788 0.3722570828 2.7814704838 H -3.2135059717 1.4914622468 -1.9008306852 H -4.0942480444 -0.6281051862 1.7293315743 H -0.8412965154 -1.1213937601 -1.9945004903 H 1.6933264621 -1.2816861077 1.4663574926 H -2.3963321469 -2.7115540046 -0.9234980473 H 0.1543013415 -2.8836911992 2.5094174716 H -1.8989610013 -3.6107805636 1.3336666880 H -6.3818599265 -1.4531976993 -0.6035140045 --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 CONF37 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 CONF37 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 CONF37 octanol 0 1