%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF27 octanol 1 1 Cl 4.5213493480 4.6241087084 1.6771521145 O -1.0830058970 -1.1375551801 -1.8400199768 N -1.6060367634 -3.4092526329 -0.2506550776 N -1.8121919523 -3.7595052035 -1.5225728384 N -2.9134661806 -5.1605322482 -0.2808889598 C -1.1830312923 -0.9596932381 -0.4371212253 C -2.5933632724 -0.4439673869 -0.0199799841 C -0.2403585087 0.1621286340 0.0536022756 C -2.4931040975 1.0443585042 -0.4107349680 C -1.0268700104 1.4601584052 -0.2072126738 C -0.7502520980 -2.2979987608 0.1496669056 C 1.1585359680 0.1546921653 -0.5646763625 C -2.8101552649 -0.5615952696 1.4914589666 C -3.7708660952 -1.1105459928 -0.7275255977 C 2.0124805480 1.2634920097 -0.0131101433 C -2.2810960242 -4.2811340809 0.4804874531 C 2.3462395527 2.3682757754 -0.7895561695 C 2.4756593854 1.2230812002 1.3004995381 C 3.1155753911 3.4058128268 -0.2815832866 C 3.2425999561 2.2492720381 1.8281291562 C -2.6118224314 -4.8099446682 -1.5190183868 C 3.5575548038 3.3368808358 1.0280203581 H -0.1213184940 0.0345698774 1.1335140986 H -3.1883977601 1.6463906557 0.1761916746 H -2.7896121749 1.1816052931 -1.4551838201 H -0.6446921675 1.9717485134 -1.0928451232 H -0.9094517487 2.1568032976 0.6221671346 H -0.7680051405 -2.2837968290 1.2361857880 H 0.2658711369 -2.5448835480 -0.1624804797 H 1.0908729380 0.2607429189 -1.6480922057 H 1.6508784646 -0.8021320150 -0.3704121275 H -2.0331557937 -0.0731863770 2.0807978909 H -3.7558379028 -0.0868238574 1.7581431999 H -2.8754511849 -1.5997563664 1.8227693922 H -3.9624724793 -2.1253662450 -0.3750542381 H -4.6798254105 -0.5410866088 -0.5218560938 H -3.6573065944 -1.1397540177 -1.8114661180 H -1.4567231322 -0.3818346310 -2.3077666855 H -2.2851966929 -4.2444117727 1.5584184556 H 2.0055852654 2.4259750080 -1.8161082896 H 2.2394442216 0.3737663768 1.9307405544 H 3.3647797577 4.2533415227 -0.9056825506 H 3.5927395533 2.1973718751 2.8501988202 H -2.9479762884 -5.2878093962 -2.4252839240 H -1.4502029837 -3.1908547844 -2.2855253482 --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 metconazole_cis CONF27 octanol 1 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 metconazole_cis CONF27 octanol 1 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 metconazole_cis CONF27 octanol 1 1