%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF33/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_Z CONF33 octanol

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Cl  -0.9477893280   0.8149526780   2.1110141301
Cl  -5.3223834355  -0.9518048582  -0.4342299244
O    0.8887856121  -2.2275221661   0.1246732723
N    1.4533690623  -1.0148726948  -0.1255576201
N    4.3992107745   1.8902510022   1.0276777736
C    1.1012204839   1.2859007757  -0.6578021161
C    0.6044271499  -0.0960795625  -0.3329261578
C   -0.8616854411  -0.3172637035  -0.3402103442
C    2.5787643751   1.4487711688  -0.4713375265
C   -1.6676045832   0.0835074042   0.7180542694
C   -1.4711830946  -0.9339787554  -1.4282999734
C    3.4787540018   1.2466718232  -1.5079135243
C    3.1034197996   1.7714685721   0.7753099783
C   -3.0411729418  -0.1001806148   0.7035709439
C   -2.8399108677  -1.1334281070  -1.4708721941
C   -3.6117899168  -0.7107503729  -0.4002233176
C    4.8364341980   1.3723393688  -1.2597194170
C    5.2468068454   1.6892537131   0.0252055407
C    1.9022343505  -3.1967788348   0.3135908128
H    0.8186858121   1.5109002668  -1.6913183324
H    0.5569909647   2.0105133003  -0.0461088232
H   -0.8649154848  -1.2606716018  -2.2630988258
H    3.1230364640   0.9939671776  -2.4996856015
H    2.4334471075   1.9390608420   1.6138630785
H   -3.6486885843   0.2205995780   1.5384259030
H   -3.2939962989  -1.6137513760  -2.3263523980
H    5.5652502432   1.2243383134  -2.0450721578
H    6.3019751110   1.7905803021   0.2534085041
H    1.3910140465  -4.1405040629   0.4976823281
H    2.5338948816  -2.9631960268   1.1743881490
H    2.5326783468  -3.3043236446  -0.5724617774

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF33/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 CONF33 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF33/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 CONF33 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/octanol/CONF33/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 CONF33 octanol

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