%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF58/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF58 octanol

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Cl  -0.6665612648  -2.0962867092  -2.1730484081
Cl  -4.4542426095  -1.7361825355   1.5979566722
O    3.2629779767  -0.4784464104   0.0885395232
N    2.0349714721  -0.9095261258   0.4671499098
N    2.8206432601   3.7477791192  -0.2941004571
C    1.2708157957   0.4975212663  -1.4144623360
C    1.0963200293  -0.4663525036  -0.2676369274
C   -0.2677566188  -0.8239158029   0.1812833215
C    1.4075385390   1.8965823161  -0.8712498307
C   -1.1689470297  -1.5192401474  -0.6209035158
C   -0.6959780156  -0.4415890815   1.4502721986
C    0.3007359585   2.5990961278  -0.4072364168
C    2.6435356803   2.5302692526  -0.7900567536
C   -2.4569112806  -1.8063148964  -0.2007672986
C   -1.9754515293  -0.7184280136   1.9007354000
C   -2.8474533805  -1.3925743776   1.0626040888
C    0.4748364631   3.8683779405   0.1185003343
C    1.7552146673   4.3974356651   0.1574560197
C    4.2556307522  -1.0075281570   0.9469341679
H    2.1422171413   0.2327388156  -2.0144400139
H    0.4046457365   0.4508556292  -2.0741875883
H   -0.0155385742   0.0957891998   2.0971706396
H   -0.6907499793   2.1658423141  -0.4633491234
H    3.5318475049   2.0271387612  -1.1565317022
H   -3.1363955161  -2.3499646916  -0.8421066463
H   -2.2825581550  -0.4052956441   2.8886358272
H   -0.3652001433   4.4411197404   0.4869362224
H    1.9243522628   5.3875730938   0.5655544554
H    4.1171923646  -0.6748769910   1.9781556953
H    5.2069309503  -0.6284212857   0.5782597296
H    4.2743756818  -2.0993945404   0.9209453871

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF58/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 CONF58 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF58/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 CONF58 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF58/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 CONF58 octanol

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