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

Optimization Azinphos-ethyl CONF345 octanol

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S    1.5995205146   1.5641195367  -1.5396088658
S    3.9169155281   0.5768466481   0.5569128149
P    2.1963770607   0.1210233891  -0.1663172279
O    2.0578710435  -1.2279983221  -1.0001747658
O    1.0062085137  -0.0461594014   0.8948880116
O   -1.0710074301  -1.5160686715  -1.4011516580
N   -1.0130288960   0.7575691716  -1.2748223803
N   -1.4250514194   1.9400211925  -0.7835833048
N   -2.2976121123   2.0005460038   0.1010205021
C    0.0510487223   0.8899111062  -2.2396978571
C   -2.4864298967  -0.4163636708   0.1488545223
C   -1.4780976150  -0.4913749838  -0.8916661106
C   -2.8581890307   0.8452903649   0.6119282974
C   -3.0609249737  -1.5626058236   0.6960936827
C   -3.8084882814   0.9695019219   1.6270401298
C    2.1398327121  -2.5197067968  -0.3547505533
C    0.8318693256   0.8630852864   1.9983254983
C   -3.9986467183  -1.4333964450   1.6991734590
C   -4.3711682891  -0.1678946738   2.1639144499
C    2.2002468995  -3.5741241285  -1.4275300771
C   -0.0387815432   0.2004168302   3.0357552953
H    0.2307579359  -0.0664056947  -2.7187715948
H   -0.2381130481   1.6082204948  -3.0059547658
H   -2.7699048908  -2.5404870297   0.3365587942
H   -4.0844806009   1.9555602761   1.9771808525
H    3.0303267575  -2.5539677568   0.2779566368
H    1.2638910159  -2.6614568766   0.2798775272
H    1.8072306891   1.1144681098   2.4213276075
H    0.3772515476   1.7850551149   1.6289733831
H   -4.4498947965  -2.3171711629   2.1298221560
H   -5.1073068367  -0.0825655278   2.9522499722
H    1.3156115553  -3.5458689024  -2.0641374149
H    3.0868617063  -3.4635147560  -2.0522418087
H    2.2422776888  -4.5564864716  -0.9568859769
H   -0.1853037891   0.8906508947   3.8668367760
H   -1.0213226442  -0.0591003166   2.6419104083
H    0.4298978164  -0.7014880826   3.4296748508

--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 Azinphos-ethyl CONF345 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 Azinphos-ethyl CONF345 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 Azinphos-ethyl CONF345 octanol

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