%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF47/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF47 octanol

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Cl  -0.1300666426  -1.2386941196   2.8159889858
Cl  -4.4556193474  -1.6709121969  -0.3149697545
O    3.4961642654  -0.9455569732  -0.1581759514
N    2.1915677534  -1.3268518825  -0.2180519990
N   -0.2202037521   3.5600768047  -0.9134631521
C    1.7260377643   0.8693277714   0.8531791488
C    1.3854409161  -0.4799027875   0.2762871582
C   -0.0519064134  -0.8200035792   0.1456085928
C    1.3740213064   1.9404650033  -0.1438960476
C   -0.8448747349  -1.1362552609   1.2439077130
C   -0.6600529894  -0.7858181262  -1.1052362876
C    2.2100004011   2.2540813605  -1.2091564155
C    0.1685586053   2.6274501812  -0.0549008693
C   -2.1982110561  -1.4026051340   1.1184893132
C   -2.0105295893  -1.0466384100  -1.2631406341
C   -2.7670781275  -1.3482859519  -0.1434048258
C    1.8169770435   3.2301391489  -2.1094237497
C    0.5931969591   3.8532932785  -1.9195567600
C    4.3218224003  -1.9687631762  -0.6822804182
H    1.1527612083   1.0246433069   1.7686114862
H    2.7787639740   0.9290626379   1.1244188607
H   -0.0652557966  -0.5414593580  -1.9751057667
H    3.1580308338   1.7446587349  -1.3311513520
H   -0.5137836721   2.4122194885   0.7619950504
H   -2.7929410411  -1.6527723626   1.9857856143
H   -2.4610927838  -1.0097457265  -2.2450301324
H    2.4450772914   3.5052487680  -2.9454678826
H    0.2581765580   4.6208916017  -2.6079520184
H    5.3432244513  -1.5979424934  -0.6165612939
H    4.0892500309  -2.1821902065  -1.7280237059
H    4.2431337849  -2.8913114200  -0.1022835747

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF47/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 pyrifenox_E CONF47 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF47/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 pyrifenox_E CONF47 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF47/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point pyrifenox_E CONF47 octanol

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