%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization tebufloquin CONF12 octanol

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F   -1.3189405528   3.3502483155   0.5742250860
O    1.6571550937  -1.6544900283  -0.6916069291
O    2.1437470052  -2.0946325984   1.4469699288
N    1.1573197251   2.3726656096   0.1153541460
C   -3.4671687131  -0.9731878799  -0.0214524200
C   -2.2024212118  -0.1230526003  -0.0177051289
C   -3.9303447685  -1.1506104988   1.4304595499
C   -3.2305532437  -2.3531762225  -0.6341278195
C   -4.5749462669  -0.2809622451  -0.8248426122
C   -0.9550672830  -0.6476459213  -0.2532930627
C    0.1993109505   0.1644980236  -0.2032153074
C   -2.3064337173   1.2586008430   0.2797502271
C    0.0974713666   1.5431329511   0.0659984654
C   -1.1987413573   2.0457033184   0.3067617742
C    1.5127891977  -0.3178158887  -0.4082089783
C    2.6002358195   0.5079610113  -0.3653944514
C    2.3528944337   1.8888499018  -0.0924418656
C    3.9985340579   0.0168966348  -0.5684665956
C    3.5008401134   2.8443647134  -0.0273599617
C    1.9553411378  -2.4915488797   0.3320331950
C    1.9927094437  -3.9072142159  -0.1330564252
H   -4.8448204686  -1.7466696113   1.4704083956
H   -3.1729784521  -1.6620798400   2.0274143695
H   -4.1414054300  -0.1930075786   1.9101095236
H   -2.8689201152  -2.2866974187  -1.6621825687
H   -2.5180907857  -2.9501530838  -0.0626725895
H   -4.1683500964  -2.9106749974  -0.6534006549
H   -5.4613868448  -0.9169576248  -0.8611337780
H   -4.8830884491   0.6675250796  -0.3847397323
H   -4.2645894188  -0.0868625671  -1.8531966704
H   -0.8410486983  -1.6970439332  -0.4828652917
H   -3.2677042131   1.7106461717   0.4879903275
H    4.5512295104   0.6716943012  -1.2423860618
H    4.5463051819  -0.0042723190   0.3762654988
H    4.0341105197  -0.9845601510  -0.9922586618
H    3.1493844791   3.8370117355   0.2454528036
H    4.2448656130   2.5273771033   0.7062438127
H    4.0158494254   2.9166592546  -0.9878339681
H    2.3866033481  -4.5526817612   0.6467973872
H    2.6003349064  -4.0098335896  -1.0318090068
H    0.9830901960  -4.2377115915  -0.3840515602

--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 tebufloquin CONF12 octanol

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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 tebufloquin CONF12 octanol

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--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 tebufloquin CONF12 octanol

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