%chk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/CONF5/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization Methamidophos CONF5 octanol

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S   -1.2871884819  -0.3540459646   0.7617235433
P    0.3741474208   0.5666806324  -0.0898449993
O    1.2609906865  -0.5363114641  -0.8418995612
O    0.0130513977   1.6277142732  -1.0607536468
N    1.2379095524   0.8864709782   1.2891671589
C   -2.4796426296  -0.1857397610  -0.5980787815
C    1.7177538710  -1.7243280072  -0.2013633490
H    0.8130025602   1.5308411613   1.9434560845
H    2.2224658472   1.0916174859   1.1622623945
H   -3.4026138509  -0.6541659690  -0.2589143769
H   -2.1403718201  -0.6999412629  -1.4943598789
H   -2.6774816322   0.8602631910  -0.8196567969
H    2.4570420393  -1.5068504864   0.5703161979
H    2.1813247384  -2.3400681966  -0.9691437387
H    0.8920230647  -2.2836032292   0.2431199761

--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/CONF5/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 Methamidophos CONF5 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/CONF5/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 Methamidophos CONF5 octanol

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--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/CONF5/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point Methamidophos CONF5 octanol

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