%chk=000046589.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046589

1 1
 O   -2.116500      0.7213000      0.8567000    
 O   -2.495800     -0.5218000      -1.071200    
 N    2.631500     -0.1301000      0.3769000    
 N   -4.081900     -0.4384000      0.6199000    
 C    2.282600      -1.604000      0.5733000    
 C    1.394900      0.7236000      8.5600004E-02
 C    3.287900      0.3779000       1.657500    
 C    3.591500     -2.3000000E-02 -0.8047000    
 C    1.655000      -2.141400     -0.7030000    
 C   0.2218000      0.3050000      0.6182000    
 C    1.577700       1.826000     -0.6801000    
 C    1.246200      -3.596800     -0.5441000    
 C  -0.9051000       1.083200      0.3529000    
 C   0.4510000       2.604000     -0.9454000    
 C  -0.7904000       2.232800     -0.4289000    
 C   -2.875400     -0.1271000      2.7400000E-02
 C   -5.075000      -1.291100      8.9999996E-03
 H    1.666300      -1.735100       1.468200    
 H    3.225300      -2.130800      0.7737000    
 H    2.585100      0.2571000       2.487700    
 H    4.192300     -0.2120000       1.835000    
 H    3.549500       1.432600       1.526000    
 H    4.145900      0.9193000     -0.7381000    
 H    4.326900     -0.8316000     -0.7236000    
 H    3.056500     -0.1001000      -1.756700    
 H   0.7715000      -1.586900      -1.028300    
 H    2.365700      -2.117300      -1.535600    
 H   8.8799998E-02 -0.5560000       1.258000    
 H    2.521900       2.176000      -1.074800    
 H   0.8188000      -3.976800      -1.477500    
 H    2.107500      -4.221800     -0.2867000    
 H   0.4932000      -3.707100      0.2430000    
 H   0.5407000       3.503700      -1.547400    
 H   -1.663800       2.844800     -0.6376000    
 H   -4.283300     -4.5800000E-02   1.534400    
 H   -5.990800     -0.7092000     -0.1204000    
 H   -5.270300      -2.126300      0.6860000    
 H   -4.735900      -1.669000     -0.9583000    


%chk=000046589-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046589

1 1
O -2.410142 0.891630 -0.067574
O -2.212677 -1.083206 1.278843
N 2.431624 -0.249199 0.465224
N -4.276693 -0.076759 0.761837
C 2.212165 -1.747525 0.071759
C 1.331909 0.632045 -0.133187
C 2.376077 -0.138458 1.997366
C 3.829723 0.174877 0.026734
C 2.261103 -2.026618 -1.436702
C 0.002964 0.296091 0.201168
C 1.643089 1.736466 -0.947982
C 1.858181 -3.496871 -1.706160
C -1.043807 1.098935 -0.311877
C 0.574548 2.523694 -1.444969
C -0.760794 2.215685 -1.136848
C -2.923567 -0.204190 0.733595
C -5.143028 -1.019575 1.485874
H 1.230082 -2.032830 0.482273
H 2.992534 -2.313607 0.612609
H 1.405139 -0.507235 2.354842
H 3.189547 -0.744253 2.426398
H 2.493460 0.918894 2.277648
H 4.042772 1.182401 0.412627
H 4.549828 -0.542156 0.449371
H 3.901691 0.164762 -1.068385
H 1.566734 -1.351286 -1.969391
H 3.275737 -1.851738 -1.838759
H -0.265812 -0.552705 0.832827
H 2.665927 2.011091 -1.211164
H 1.910002 -3.712823 -2.786248
H 2.531768 -4.206229 -1.191796
H 0.824743 -3.698976 -1.371805
H 0.796389 3.385993 -2.080415
H -1.588529 2.819289 -1.518169
H -4.688724 0.709375 0.255809
H -5.845364 -1.514280 0.792735
H -5.717144 -0.497282 2.270787
H -4.509656 -1.785627 1.958104


