%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Fenpyroximate_E CONF28 octanol 0 1 O 1.1548083541 -0.3073482903 -0.8899666770 O 0.8863055771 1.3793586547 1.3974531119 O -5.6681612954 -0.7159325730 -0.6533780067 O -4.9312877116 0.5268080202 -2.3501368540 N 3.4195069949 -0.8560645716 -1.1028818690 N 4.6323426010 -0.3158905838 -0.9326503862 N 1.4601151355 2.5495514089 0.9950625084 C 3.0509455161 1.1352886584 -0.2430827789 C 2.4492528612 -0.0264714991 -0.6911366954 C 4.4315576264 0.8857668783 -0.4363276148 C 5.5612386283 1.7989198441 -0.1231082063 C 3.2704230071 -2.1783434904 -1.6609968059 C 2.4794109276 2.3719490569 0.2541604922 C -1.5104534624 1.2341513648 1.2661196675 C 0.5224034821 -1.2687055480 -0.1373747425 C -0.3181760992 1.5882720226 2.1101927195 C -2.4841122804 0.3714930061 1.7537256531 C -1.6447117057 1.7404972469 -0.0260035469 C -3.6934891886 0.5059372678 -0.3221292031 C -3.5712824114 0.0105586973 0.9730519508 C -2.7224490295 1.3796322087 -0.8112691320 C -0.6759517070 -1.7419421945 -0.6512231749 C 1.0180747172 -1.7351461071 1.0708171943 C -1.3980314641 -2.6807887828 0.0681549900 C 0.2853403397 -2.6824812706 1.7743833944 C -0.9225236666 -3.1564225895 1.2834860886 C -4.8093820970 0.1228294722 -1.2172474357 H 6.5122860170 1.3370611490 -0.3843730138 H 5.4799413085 2.7366989878 -0.6758675855 H 5.5891237851 2.0524432884 0.9375996873 H 2.4480491047 -2.2003222476 -2.3733505371 H 4.1890746920 -2.4288411056 -2.1835061069 H 3.0899815205 -2.9210793655 -0.8840074917 H 2.9836326032 3.2958234470 -0.0102103445 H -0.3736416012 2.6261266899 2.4506023015 H -0.2858433949 0.9522634221 2.9974599694 H -2.3865379499 -0.0412151366 2.7505285247 H -0.9070521934 2.4232170943 -0.4285126865 H -4.3036167240 -0.6729197571 1.3803792461 H -2.8053426846 1.7774669327 -1.8139285998 H -1.0436919725 -1.3683541931 -1.5985536473 H 1.9514956198 -1.3667977439 1.4772859486 H -2.3384427925 -3.0416363369 -0.3278993841 H 0.6675514337 -3.0452119902 2.7199092605 H -1.4884921296 -3.8896532228 1.8425582546 H -6.3749407187 -0.9372128305 -1.2792021609 --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 CONF28 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 CONF28 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 CONF28 octanol 0 1