%chk=000046435.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046435

0 1
 O   -5.459500      0.9762000      0.3417000    
 O   0.9388000      -2.439400       1.617300    
 N   -2.879500      2.9100001E-02 -0.3986000    
 N   0.6147000     -0.3609000       2.476500    
 C   0.9530000     -0.5652000      1.3400000E-02
 C  -0.4320000      0.1569000     -0.2183000    
 C    1.127300      -1.670500      -1.119000    
 C   -1.669700     -0.7554000     -0.1607000    
 C    2.163400      0.4070000     -2.5200000E-02
 C   0.8103000      -1.229400       1.423700    
 C    2.362500      -2.571200     -0.9528000    
 C    1.127300      -1.117500      -2.555000    
 C   -3.053300       1.049400      0.6446000    
 C   -4.062700     -0.8405000     -0.4544000    
 C   -4.328000       1.846600      0.3825000    
 C   -5.313100      1.5000000E-03 -0.6915000    
 C    3.228900      0.1286000      0.7817000    
 C    2.089400       1.482000     -0.8634000    
 C    4.315900       1.002000      0.7475000    
 C    3.176500       2.355300     -0.8978000    
 C    4.289700       2.115400     -9.2299998E-02
 H  -0.4606000      0.6695000      -1.184900    
 H  -0.4922000      0.9544000      0.5274000    
 H   0.2819000      -2.364500      -1.043400    
 H   -1.730000      -1.280800      0.7994000    
 H   -1.602500      -1.512100     -0.9479000    
 H    3.288900      -2.016400      -1.134700    
 H    2.443300      -3.044600      2.5599999E-02
 H    2.332900      -3.383800      -1.688800    
 H    2.005800     -0.4997000      -2.761200    
 H   0.2273000     -0.5421000      -2.782700    
 H    1.150800      -1.946700      -3.272400    
 H   -2.247500       1.786500      0.6540000    
 H   -3.109400      0.5811000       1.635700    
 H   -4.170900      -1.396800      0.4860000    
 H   -3.964800      -1.566600      -1.269600    
 H   -4.491800       2.565600       1.191700    
 H   -4.267300       2.411700     -0.5558000    
 H   -5.284600      0.5029000      -1.666700    
 H   -6.201600     -0.6378000     -0.6740000    
 H    3.289200     -0.7410000       1.425800    
 H    1.255800       1.697400      -1.517900    
 H   0.5657000      0.6455000       2.359400    
 H   0.5325000     -0.7088000       3.426100    
 H    5.185500      0.8121000       1.370000    
 H    3.158700       3.220000      -1.554900    
 H    5.137100       2.794100     -0.1208000    


%chk=000046435-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046435

0 1
O -5.652042 1.010879 -0.073444
O 0.513707 -2.534615 1.591097
N -2.907996 0.053148 -0.290048
N 1.104680 -0.528939 2.569440
C 0.951723 -0.603536 0.073397
C -0.415320 0.171864 -0.053497
C 1.079048 -1.709050 -1.056450
C -1.686518 -0.684831 0.130484
C 2.138887 0.387067 0.017532
C 0.869966 -1.324883 1.460758
C 2.396283 -2.520098 -0.990366
C 0.889469 -1.137755 -2.481416
C -3.273067 1.157087 0.636773
C -4.069083 -0.861971 -0.460361
C -4.501191 1.911756 0.101114
C -5.283017 -0.082402 -0.989238
C 3.394920 0.045317 0.596526
C 2.048945 1.636031 -0.654655
C 4.506002 0.910618 0.511448
C 3.159542 2.506377 -0.742926
C 4.395354 2.150049 -0.160105
H -0.488893 0.635404 -1.052210
H -0.407864 0.996344 0.685193
H 0.266184 -2.430918 -0.848588
H -1.767151 -1.044727 1.185060
H -1.619368 -1.586207 -0.505232
H 3.274389 -1.899046 -1.243310
H 2.545866 -2.968371 0.006800
H 2.350439 -3.348474 -1.721354
H 1.635324 -0.351340 -2.702322
H -0.118527 -0.716163 -2.644133
H 1.029942 -1.945574 -3.223131
H -2.428503 1.865074 0.720485
H -3.499143 0.766310 1.662050
H -4.347297 -1.357537 0.504076
H -3.796674 -1.654100 -1.183505
H -4.837036 2.683106 0.814063
H -4.246797 2.385827 -0.871819
H -5.048977 0.334039 -1.992948
H -6.174904 -0.727592 -1.052879
H 3.505084 -0.908961 1.123068
H 1.106912 1.944622 -1.117577
H 1.475844 0.416156 2.480805
H 0.992963 -0.943524 3.494568
H 5.457636 0.616006 0.968252
H 3.055974 3.462426 -1.268761
H 5.256386 2.824206 -0.227415


