%chk=000045229.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045229

0 1
 O    3.200700      0.2077000     -0.6652000    
 O    4.373700      -2.208900     -1.0800000E-02
 O  -0.8262000      0.6424000     -9.4499998E-02
 O   -3.621400      0.6852000      5.2999998E-03
 O   0.8641000       1.348900      -1.488400    
 N   -4.814900      0.6696000      0.7397000    
 C    4.423900       2.198500     -0.1254000    
 C    3.579200       1.054500      0.4173000    
 C    4.879100       3.139600      0.9863000    
 C    2.419600     -0.8692000     -0.3640000    
 C    1.029100     -0.7583000     -0.3850000    
 C    5.757800       4.256300      0.4459000    
 C    3.017100      -2.086100     -3.5200000E-02
 C   0.2365000      -1.863800     -7.7000000E-02
 C    2.224300      -3.191700      0.2727000    
 C   0.8340000      -3.080500      0.2518000    
 C   0.3717000      0.5272000     -0.7310000    
 C   -7.959900     -0.6071000     -9.8399997E-02
 C   -1.555400       1.837000     -0.3484000    
 C   -6.866600     -0.6156000      0.9652000    
 C   -2.853900       1.799800      0.4341000    
 C   -8.096000      0.7441000     -0.7860000    
 C   -5.519100     -0.3419000      0.3556000    
 C    4.902500      -3.487500      0.3354000    
 H    3.848500       2.750400     -0.8792000    
 H    5.292800       1.786700     -0.6540000    
 H    4.155900      0.4768000       1.149700    
 H    2.684300       1.450000      0.9124000    
 H    5.438800       2.578700       1.743700    
 H    4.006000       3.576300       1.485000    
 H    6.657700       3.852600     -2.9100001E-02
 H    6.071000       4.919100       1.258700    
 H    5.218400       4.856800     -0.2935000    
 H  -0.8489000      -1.812700     -9.7400002E-02
 H    2.617700      -4.167400      0.5362000    
 H   0.2159000      -3.941800      0.4885000    
 H   -7.751200      -1.371500     -0.8563000    
 H   -8.915300     -0.8692000      0.3703000    
 H   -6.821600      -1.604600       1.433700    
 H   -7.079000      0.1226000       1.745900    
 H   -1.771700       1.896600      -1.421400    
 H  -0.9615000       2.705700     -4.3400001E-02
 H   -3.418700       2.724100      0.2684000    
 H   -2.641200       1.690200       1.504100    
 H   -8.287600       1.537600     -5.6600001E-02
 H   -8.933300      0.7233000      -1.490900    
 H   -7.194200       1.002800      -1.349400    
 H   -5.165000      -1.044000     -0.4204000    
 H    5.993900      -3.403400      0.3052000    
 H    4.622600      -4.252100     -0.3974000    
 H    4.634300      -3.771800       1.358600    


%chk=000045229-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000045229

0 1
O 2.849351 0.263438 -0.277041
O 4.388154 -2.000786 -0.172669
O -1.037668 0.248352 1.225160
O -3.854194 0.547806 0.360530
O 0.839428 1.625227 1.200671
N -5.254494 0.154182 0.613633
C 4.240642 2.224982 -0.574488
C 3.975176 1.025996 0.335093
C 5.399895 3.103295 -0.048916
C 2.378733 -0.846685 0.424714
C 1.091245 -0.817740 1.027884
C 5.673885 4.320536 -0.958652
C 3.124321 -2.069018 0.430915
C 0.533707 -2.007733 1.573537
C 2.571996 -3.237554 1.001539
C 1.272831 -3.201930 1.562227
C 0.347706 0.472419 1.138783
C -8.081943 -0.105371 -1.546119
C -1.866960 1.471543 1.379296
C -7.214445 -0.817107 -0.469425
C -3.299484 1.041139 1.633376
C -8.244180 1.408097 -1.290359
C -5.780787 -0.345147 -0.474697
C 5.153841 -3.245567 -0.276126
H 3.312853 2.822906 -0.648167
H 4.475987 1.858862 -1.592692
H 4.858988 0.363183 0.410520
H 3.658383 1.355069 1.344171
H 6.320634 2.490223 0.036257
H 5.160912 3.454776 0.975513
H 5.940953 3.997150 -1.982375
H 6.504705 4.937809 -0.569988
H 4.778288 4.965167 -1.034321
H -0.469686 -1.969566 2.004042
H 3.134703 -4.176013 1.002953
H 0.846260 -4.114469 1.991354
H -7.633644 -0.270929 -2.546559
H -9.077817 -0.589508 -1.564241
H -7.227512 -1.909734 -0.663070
H -7.645342 -0.654069 0.535790
H -1.782043 2.080206 0.461456
H -1.481042 2.066008 2.227952
H -3.893151 1.910259 1.980024
H -3.346860 0.245708 2.400249
H -8.713160 1.594035 -0.306083
H -8.879199 1.875751 -2.064683
H -7.265951 1.922350 -1.294557
H -5.198656 -0.427700 -1.408929
H 6.074163 -2.970207 -0.811439
H 4.599275 -4.009778 -0.854318
H 5.409701 -3.647862 0.723672


