%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF44/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_Z CONF44 octanol

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Cl  -0.3663882558  -0.5958908098  -2.4640056802
Cl  -5.2719421053  -0.8985610070  -0.3113255414
O    0.8700930375  -2.1921555306   0.6243443355
N    1.4490367507  -0.9619043531   0.5581169229
N    4.4138537601   2.2318721796   1.7737741137
C    1.1004639356   1.3836746924   0.2179814113
C    0.6176160414  -0.0333251526   0.3307927645
C   -0.8392268128  -0.2600426147   0.1687916375
C    2.5801246615   1.5482783414   0.3848721491
C   -1.3958223431  -0.5190120763  -1.0772679094
C   -1.6870846731  -0.2059204804   1.2684537477
C    3.4732632048   1.1839409058  -0.6163890068
C    3.1143645556   2.0658172380   1.5575062016
C   -2.7571064886  -0.7145799231  -1.2430128881
C   -3.0517202836  -0.4001591028   1.1350070333
C   -3.5714965865  -0.6533745582  -0.1239565806
C    4.8304623294   1.3525048016  -0.4048804930
C    5.2513333811   1.8781292496   0.8084522336
C    1.8591127795  -3.1772463079   0.8505368901
H    0.7815885555   1.7735423810  -0.7546419628
H    0.5655874394   1.9870256204   0.9581585238
H   -1.2747884832  -0.0081833413   2.2495057533
H    3.1098825481   0.7776265613  -1.5529070813
H    2.4514618480   2.3634304322   2.3647988304
H   -3.1708027051  -0.9144036505  -2.2218254831
H   -3.6950850195  -0.3558964135   2.0026358827
H    5.5537705172   1.0827181625  -1.1625308349
H    6.3081197075   2.0221285764   1.0045972455
H    2.3999885885  -3.0053509766   1.7841812224
H    2.5760287984  -3.2319476340   0.0277774043
H    1.3311990603  -4.1267914789   0.9200556168

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF44/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_Z CONF44 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF44/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_Z CONF44 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF44/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_Z CONF44 octanol

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