%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF52/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF52 octanol

0 1
Cl  -0.0338144005  -2.2847159884  -2.0514671309
Cl  -4.4660309295  -1.3801059871   0.8170374908
O    3.5012572859  -0.8283539619   0.6655414370
N    2.1870008697  -1.1405863382   0.8298423500
N   -0.2380249539   3.5918607483  -0.7360782357
C    1.7954202031   0.4421487260  -1.0499306754
C    1.4130654781  -0.5576730988   0.0097857343
C   -0.0344931116  -0.8075552978   0.2135330563
C    1.3730927092   1.8188184592  -0.6125966003
C   -0.7973949860  -1.5409770612  -0.6889817177
C   -0.6823698669  -0.2615198140   1.3169569844
C    2.1027260315   2.5442269197   0.3218391616
C    0.2062400879   2.3963704683  -1.0991016426
C   -2.1590821399  -1.7265668447  -0.5169501071
C   -2.0419892798  -0.4294258098   1.5169179888
C   -2.7675058994  -1.1594934660   0.5906202103
C    1.6506391165   3.7952292017   0.7061736028
C    0.4756413809   4.2753158388   0.1487465911
C    4.2893855849  -1.5622220208   1.5839543128
H    2.8649117272   0.4159644377  -1.2513769608
H    1.2912249797   0.1874046940  -1.9836354109
H   -0.1111927642   0.3143206079   2.0328158197
H    3.0155630972   2.1381076216   0.7405252104
H   -0.3938791892   1.8632444939  -1.8303074920
H   -2.7294832600  -2.3069578678  -1.2284434678
H   -2.5236954227   0.0073535189   2.3803738863
H    2.1956725313   4.3908536619   1.4252659722
H    0.0957831791   5.2509453568   0.4301268826
H    4.0274619219  -1.3316812879   2.6191016830
H    5.3206541604  -1.2625207605   1.4056270348
H    4.2022504439  -2.6394017370   1.4237220502

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF52/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 CONF52 octanol

0 1

opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF52/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 CONF52 octanol

0 1

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF52/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 CONF52 octanol

0 1