%chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF1/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq

Optimization penconazole CONF1 water

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Cl  -0.2261825956  -0.2841004210   2.4304445089
Cl   4.0841841461   1.3882483435  -0.2400865277
N   -1.1804819060  -2.1539783988  -0.7591306825
N   -0.0720127443  -2.4100065596  -1.4583083290
N   -0.1414889329  -3.6812184212   0.3890458046
C   -1.8272493633   0.1692685669  -0.2217672469
C   -2.6955971495   1.3324310011  -0.7032610101
C   -2.0652511563  -1.0616102710  -1.1038027084
C   -0.3568398412   0.5040156749  -0.1785045330
C   -2.6097920267   2.5603974332   0.1929348276
C    0.4445477960   0.3088242722   0.9424161007
C    0.2776001161   0.9852592857  -1.3227660548
C   -3.5207477730   3.6826839978  -0.2788141639
C    1.8070155782   0.5771578176   0.9394489506
C    1.6309446794   1.2639424045  -1.3624700001
C   -1.1998674149  -2.9082287741   0.3388665997
C    2.3871126812   1.0535953868  -0.2206754284
C    0.5108861275  -3.3287403342  -0.7334982710
H   -2.1635796952  -0.0854324073   0.7850588521
H   -2.4311855166   1.6036723920  -1.7299905949
H   -3.7331520341   0.9865024269  -0.7416745166
H   -1.9002560319  -0.8347451681  -2.1558289582
H   -3.0963073093  -1.3975963233  -0.9961071924
H   -2.8707828739   2.2788043546   1.2171853219
H   -1.5786141752   2.9221025745   0.2289986790
H   -0.3029480605   1.1456989042  -2.2224021010
H   -4.5661687981   3.3691918843  -0.2913080825
H   -3.2617397743   4.0045620012  -1.2890352044
H   -3.4462935097   4.5545629216   0.3720120158
H    2.3995183913   0.4150489154   1.8287747752
H    2.0853175872   1.6358278474  -2.2698562348
H   -2.0018416048  -2.8770064914   1.0588570544
H    1.4466063026  -3.7727578227  -1.0345226636

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF1/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx

Wavefunction penconazole CONF1 water

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF1/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum penconazole CONF1 water

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF1/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read

Single Point penconazole CONF1 water

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