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

Optimization Dicrotophos CONF52 octanol

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P   -2.0495537051   0.3190446683  -0.4654605979
O   -0.8747905926  -0.3929098525  -1.2928454411
O   -2.3276517138  -0.5880656458   0.8135778295
O   -1.3097798634   1.5706671320   0.1684075221
O   -3.2143312677   0.5751793158  -1.3301201389
O    3.2658185178  -1.3559299417  -0.6169157581
N    3.2610189094   0.4633228704   0.7224437979
C    0.3212781514  -0.8634577189  -0.7680181524
C    1.3174140054   0.0028621644  -0.6009991408
C    2.6854691000  -0.3735315212  -0.1620322687
C    0.3083244655  -2.3286482382  -0.5246797359
C    4.6510756555   0.3045538693   1.0878242995
C    2.5504429505   1.5135942002   1.4198040126
C   -3.2510568943  -1.6810359546   0.7152292308
C   -2.0589110286   2.5548538143   0.8952597703
H    1.1448683551   1.0470234060  -0.8350616731
H    1.2391786256  -2.6819328261  -0.0936663889
H   -0.5053558158  -2.6007366935   0.1495014339
H    0.1440260266  -2.8646906719  -1.4622327341
H    5.1875702241  -0.2738639012   0.3414032024
H    5.1209553060   1.2860838107   1.1602480373
H    4.7568488058  -0.1940017439   2.0545418014
H    2.7612863066   2.4984727590   0.9961212466
H    1.4759661812   1.3506539799   1.4043985327
H    2.8591522905   1.5224327827   2.4657982759
H   -3.1839283708  -2.2313979310   1.6498449276
H   -3.0006179741  -2.3532715123  -0.1063746858
H   -4.2702629169  -1.3184068802   0.5853726428
H   -1.3690710526   3.3611475731   1.1298290174
H   -2.4534490292   2.1404636577   1.8230915245
H   -2.8779694425   2.9502767634   0.2945045522

--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 Dicrotophos CONF52 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 Dicrotophos CONF52 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 Dicrotophos CONF52 octanol

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