%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyhalothrin CONF36 octanol 0 1 Cl 2.5191381181 0.5743042051 1.5740385170 F 4.2242903680 -1.1218013619 3.3697610261 F 5.2964210011 -0.5957361940 1.5871978111 F 4.6775483437 -2.6334722992 1.9056084722 O -1.7442894255 -1.4121831999 0.1943139116 O -2.1565368699 -3.5963929505 0.0537853454 O -2.2246748757 3.5627570426 -0.7630960972 N -4.4165848659 -1.7346009384 -1.8778757559 C 0.7965586732 -2.3273260147 -1.3944419649 C 1.0724352445 -1.7129626951 -0.0455972940 C 0.0834222194 -2.8544779911 -0.1687927960 C 0.0623298402 -1.4792289314 -2.4046389961 C 1.8089997303 -3.2500440988 -2.0286897902 C 2.3286341797 -1.9615048777 0.6604151097 C -1.3689329378 -2.6856978759 0.0361532980 C 3.0158071280 -1.0687958784 1.3634107103 C -3.1329391233 -1.1394450265 0.3228842391 C 4.3064743830 -1.3623051851 2.0571729701 C -3.2743850548 0.3338193521 0.6082945667 C -3.8334006130 -1.4929307529 -0.9181061598 C -2.6933478470 1.2518948994 -0.2587034508 C -3.9599775678 0.7566553972 1.7359307780 C -2.7728866099 2.6045675259 0.0340353334 C -4.0634479137 2.1171150413 1.9953810740 C -3.4657446700 3.0424851209 1.1580031952 C -1.1060135350 3.2820549740 -1.5056621857 C -1.0917474989 3.7088898974 -2.8244630829 C -0.0024830023 2.6438500488 -0.9520077935 C 0.0401725390 3.4909971775 -3.5983611715 C 1.1138744258 2.4155367100 -1.7425258496 C 1.1414431981 2.8367310453 -3.0656256247 H 0.6434800139 -0.7289429638 0.0972564330 H 0.4228392441 -3.8283438073 0.1666804811 H 0.7822651481 -0.9505241205 -3.0315555673 H -0.5478309754 -2.1043142128 -3.0595901009 H -0.5853003300 -0.7286102376 -1.9561789598 H 2.2668884376 -3.9413277486 -1.3222388845 H 1.3310025326 -3.8511969139 -2.8037396947 H 2.6068915842 -2.6742376936 -2.5011129747 H 2.7371337018 -2.9632071063 0.6051103468 H -3.5730770635 -1.7249668005 1.1352846844 H -2.1811375276 0.9105068048 -1.1507463146 H -4.4063703167 0.0349813687 2.4078727931 H -4.5999399946 2.4587241586 2.8705173089 H -3.5313575238 4.1020495426 1.3703300347 H -1.9567500923 4.2107605453 -3.2394997464 H -0.0094447877 2.3247296724 0.0828624488 H 0.0532559633 3.8294463055 -4.6262634874 H 1.9714181054 1.9115769962 -1.3156311810 H 2.0184101482 2.6604335449 -3.6743850946 --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 Cyhalothrin CONF36 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 Cyhalothrin CONF36 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 Cyhalothrin CONF36 octanol 0 1