%chk=000046676.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046676

0 1
 O  -0.9657000     -0.8016000      0.4802000    
 O  -0.6391000     -0.6172000      -1.791000    
 N   -4.596800     -0.3693000     -2.0999999E-03
 C   -3.211600      8.2999999E-03  0.2358000    
 C    1.132600     -0.1130000     -0.2771000    
 C    1.403100       1.249800     -6.8599999E-02
 C    2.138300      -1.086000     -0.1520000    
 C   -5.453400      0.8173000     -6.8700001E-02
 C   -5.073200      -1.278200       1.043400    
 C    2.713400       1.649900      0.2740000    
 C    3.448400     -0.6859000      0.1907000    
 C   -2.317000      -1.220700      0.2614000    
 C    3.718900      0.6769000      0.3992000    
 C  -0.2289000     -0.5289000     -0.6340000    
 C   0.3982000       2.223400     -0.1935000    
 C    1.868600      -2.448900     -0.3604000    
 C    2.983000       3.012800      0.4821000    
 C    4.453400      -1.659600      0.3158000    
 C   -4.979200       1.776800      -1.147000    
 C   -6.496200      -1.733700      0.7682000    
 C   0.6827000       3.572800      1.6700000E-02
 C    2.878200      -3.403100     -0.2323000    
 C    1.973500       3.967000      0.3540000    
 C    4.168900      -3.008900      0.1054000    
 H   -3.092400      0.5746000       1.169400    
 H   -2.827900      0.6508000     -0.5631000    
 H   -6.474800      0.5399000     -0.3484000    
 H   -5.502600       1.341400      0.8941000    
 H   -4.490400      -2.203100       1.059800    
 H   -5.011000     -0.8268000       2.041400    
 H   -2.406100      -1.823800     -0.6505000    
 H   -2.529600      -1.876200       1.109200    
 H    4.730300      0.9858000      0.6637000    
 H  -0.6245000       1.966000     -0.4566000    
 H   0.8765000      -2.805900     -0.6259000    
 H   -4.087100       2.336000     -0.8481000    
 H   -4.779500       1.261400      -2.092900    
 H   -5.759500       2.521500      -1.342000    
 H   -7.233800     -0.9534000      0.9791000    
 H   -6.622000      -2.073300     -0.2657000    
 H   -6.743800      -2.579000       1.420700    
 H    3.985100       3.343700      0.7467000    
 H    5.469800      -1.373900      0.5790000    
 H  -0.1036000       4.315400     -8.3499998E-02
 H    2.656200      -4.453600     -0.3962000    
 H    2.195900       5.017400      0.5177000    
 H    4.955400      -3.751200      0.2053000    


%chk=000046676-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046676

0 1
O -1.053628 -0.412881 0.908765
O -0.781618 -0.841025 -1.360940
N -4.773256 -0.102380 0.177906
C -3.362090 0.340162 0.264185
C 1.134428 -0.056145 -0.036162
C 1.460191 1.132789 0.698823
C 2.166766 -0.885850 -0.592841
C -5.297246 -0.170161 -1.210070
C -5.683216 0.549456 1.154508
C 2.865768 1.480316 0.894640
C 3.563774 -0.527599 -0.362284
C -2.489426 -0.823600 0.778319
C 3.872988 0.639080 0.371849
C -0.292730 -0.456418 -0.266289
C 0.473996 2.045932 1.226929
C 1.903966 -2.088427 -1.348279
C 3.213235 2.681891 1.611076
C 4.612776 -1.367836 -0.882520
C -4.603365 -1.251659 -2.061033
C -6.928312 -0.296216 1.486668
C 0.846458 3.203242 1.903949
C 2.944034 -2.876246 -1.833162
C 2.230649 3.528008 2.108052
C 4.315728 -2.517795 -1.602361
H -3.255992 1.207606 0.947632
H -2.985019 0.659001 -0.727221
H -6.375970 -0.401706 -1.153430
H -5.207579 0.821371 -1.723829
H -5.109216 0.703470 2.087611
H -6.004365 1.564839 0.806478
H -2.561768 -1.682844 0.091893
H -2.774987 -1.120401 1.799167
H 4.925698 0.903477 0.534752
H -0.584793 1.813234 1.100763
H 0.870322 -2.370184 -1.559271
H -3.516566 -1.073204 -2.152451
H -4.752171 -2.247878 -1.607547
H -5.028612 -1.263429 -3.081905
H -7.583912 -0.435243 0.608584
H -6.623578 -1.294115 1.847639
H -7.527423 0.199415 2.273116
H 4.275355 2.917082 1.748508
H 5.653497 -1.077828 -0.695263
H 0.074221 3.877720 2.290383
H 2.714745 -3.782273 -2.404957
H 2.501660 4.441302 2.648403
H 5.117283 -3.152355 -1.995383


