%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Propargite CONF134 octanol 0 1 S 2.6290741116 1.5377491044 -1.7336962046 O 0.7180065847 -2.1411172646 0.4061165877 O 3.0374190368 0.5206116274 -0.5534016893 O 1.9528939860 2.7614150754 -0.8542881819 O 1.5465361764 0.9444209166 -2.5245626704 C 1.7950135425 -1.5468574972 -0.3095854669 C 2.0537189694 -0.1485661060 0.2739608201 C 3.0002753258 -2.4600598526 -0.1528966779 C 2.6094246409 -0.2055946282 1.6860220297 C 3.5257757909 -2.5146460980 1.2775345471 C 3.8268152289 -1.1168057677 1.8065154130 C -4.5848702865 -0.0380841509 0.2857977729 C -0.5306006471 -1.6187410715 0.2959867388 C -3.1683530917 -0.6009048997 0.2564529072 C -0.9774815537 -0.8572915470 -0.7750976253 C -1.4131803659 -1.8915890224 1.3395652123 C -2.2763409655 -0.3593117843 -0.7809929812 C -2.7030263120 -1.3934698651 1.3106873617 C -4.8823038545 0.8378799736 -0.9301304159 C -5.5931353158 -1.1925281332 0.3079778531 C -4.7655871564 0.8176032824 1.5458349814 C 0.5518318100 3.0523536350 -0.9148810974 C -0.1347816114 2.6522552161 0.3037830124 C -0.7224842633 2.3173211394 1.2965995585 H 1.5492542181 -1.4714924178 -1.3729842361 H 1.1269791579 0.4301502118 0.2824282847 H 2.7390184681 -3.4573395739 -0.5148547787 H 3.7855025160 -2.0926078999 -0.8189277480 H 1.8125141108 -0.5669387095 2.3417828512 H 2.8387095193 0.8088945629 2.0199201114 H 2.7971741109 -3.0067273667 1.9281969266 H 4.4273810368 -3.1301989492 1.3082398036 H 4.6707110997 -0.6892828857 1.2568929071 H 4.1379484180 -1.1674363838 2.8521077675 H -0.3336958765 -0.6169050399 -1.6096376574 H -1.0790586603 -2.4904930833 2.1785285132 H -2.5709759456 0.2416128472 -1.6306750296 H -3.3554309341 -1.6245977380 2.1444132026 H -5.8997527113 1.2276764408 -0.8640848875 H -4.8096247008 0.2833742940 -1.8678175359 H -4.2104759275 1.6964457335 -0.9936835758 H -5.4589865853 -1.8372748457 1.1782130748 H -5.5012964568 -1.8162508202 -0.5835824045 H -6.6157289388 -0.8090764780 0.3403111011 H -4.0574642466 1.6493583661 1.5641357895 H -4.6221279885 0.2401506852 2.4605490255 H -5.7727323421 1.2390401900 1.5826192944 H 0.4695442488 4.1311764761 -1.0553349666 H 0.0773444187 2.5779159943 -1.7775278840 H -1.2297337333 2.0187110169 2.1869477454 --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 Propargite CONF134 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 Propargite CONF134 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 Propargite CONF134 octanol 0 1