%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF62/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF62 octanol

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Cl  -0.2153935515  -2.1409291962  -2.1908051480
Cl  -4.5646652322  -2.1661621664   0.9351663882
O    3.1368908428  -0.1647406000   0.6188699801
N    1.9050589797  -0.6888818605   0.8316127038
N    0.4370715373   3.9366446323   0.2228768106
C    1.3447200895   0.5792393064  -1.2090404292
C    1.0597195637  -0.3540021763  -0.0578963736
C   -0.3185378641  -0.8370265183   0.1784037351
C    1.4979385894   1.9938794056  -0.7092893106
C   -1.0095884920  -1.6176472418  -0.7449020979
C   -0.9765866810  -0.5018085954   1.3592388504
C    2.7240799709   2.6445979459  -0.6724020642
C    0.3885097372   2.7001128648  -0.2522285109
C   -2.3122337372  -2.0335043120  -0.5267007221
C   -2.2774007496  -0.9051666425   1.6076505518
C   -2.9356917018  -1.6627148158   0.6536412145
C    2.7859434483   3.9423835568  -0.1895319008
C    1.6182600552   4.5417644460   0.2547244491
C    4.0138266970  -0.5296372191   1.6676038646
H    2.2461418395   0.2676356790  -1.7395203493
H    0.5260273313   0.5387769019  -1.9269408346
H   -0.4622093482   0.0996154600   2.0967695191
H    3.6195007614   2.1487725736  -1.0251363040
H   -0.5947623463   2.2391551351  -0.2798626179
H   -2.8252075801  -2.6420204615  -1.2582503298
H   -2.7661738626  -0.6247465585   2.5300485958
H    3.7227966588   4.4815604964  -0.1528730983
H    1.6369033238   5.5523196629   0.6475388748
H    3.6799818230  -0.1338854998   2.6294994525
H    4.9788436325  -0.0907522703   1.4213244394
H    4.1258728938  -1.6134341397   1.7446260448

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF62/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 CONF62 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF62/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 CONF62 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF62/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 CONF62 octanol

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