%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF51/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF51 octanol

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Cl  -0.5881420278  -2.1780638065  -2.1215392670
Cl  -4.4505625785  -1.5457920442   1.5343115265
O    3.3365770078  -0.5822150503   0.1321882662
N    2.0873202590  -0.9686618564   0.4988630736
N    2.6419278411   3.7470704219  -0.1136933236
C    1.3759337259   0.4415783051  -1.4082702091
C    1.1723575257  -0.5069817588  -0.2526500390
C   -0.2090481650  -0.8121796383   0.1835603965
C    1.3856327041   1.8524594700  -0.8795846088
C   -1.1095487414  -1.5183056880  -0.6096777705
C   -0.6559283418  -0.3596619927   1.4223092128
C    0.2018612960   2.5250483050  -0.5964610508
C    2.5773157300   2.5217164588  -0.6173043642
C   -2.4144039530  -1.7512808082  -0.2085896439
C   -1.9530674469  -0.5806711248   1.8525813467
C   -2.8230998375  -1.2700021294   1.0246307364
C    0.2582020628   3.8029003902  -0.0654055267
C    1.5025192630   4.3692244475   0.1618557506
C    4.2971462833  -1.1607787574   0.9958389071
H    2.3035492256   0.2213533306  -1.9363963327
H    0.5649802857   0.3302448001  -2.1274274351
H    0.0248740955   0.1891603379   2.0592252780
H   -0.7565446260   2.0609860051  -0.7965779241
H    3.5252508981   2.0411846361  -0.8344307159
H   -3.0932548207  -2.3065847342  -0.8406800894
H   -2.2766833414  -0.2128201023   2.8161938984
H   -0.6439208116   4.3532312246   0.1645771432
H    1.5818077939   5.3675692113   0.5773274213
H    4.1589054383  -0.8366651873   2.0298166714
H    5.2677809739  -0.8152020017   0.6446479943
H    4.2738534696  -2.2521183195   0.9555982028

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF51/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 CONF51 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF51/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 CONF51 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF51/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 CONF51 octanol

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