%chk=000046132.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046132

0 1
 O    2.356200       1.401400      0.4990000    
 O   -5.234300     -6.9100000E-02  0.2223000    
 O    1.205100     -0.5095000       1.002300    
 N    5.395400     -0.5874000     -0.1281000    
 N   0.1234000       1.432400      0.2681000    
 C    4.129000      8.3899997E-02 -0.4188000    
 C    6.170000     -0.7706000      -1.354900    
 C    5.154000      -1.875500      0.5210000    
 C    3.574700      0.7490000      0.8309000    
 C    6.430600      0.5585000      -2.043200    
 C    6.460400      -2.559900      0.8858000    
 C   -1.241700       1.065500      0.2515000    
 C   -2.222600       1.976700     -0.1400000    
 C   -3.925200      0.3032000      0.2317000    
 C   -3.564300       1.595500     -0.1500000    
 C   -1.602100     -0.2271000      0.6329000    
 C    1.208600      0.6562000      0.6259000    
 C   -2.944000     -0.6080000      0.6230000    
 C   -5.516400      -1.444300     -3.2299999E-02
 C   -6.858400      -1.548000     -0.7407000    
 C   -1.864900       3.367100     -0.5545000    
 C   -7.233500      -2.990000      -1.031900    
 H    3.396400     -0.6072000     -0.8574000    
 H    4.215200      0.8943000      -1.147600    
 H    5.677300      -1.457600      -2.054600    
 H    7.158000      -1.183300      -1.125500    
 H    4.556600      -2.545300     -0.1109000    
 H    4.597500      -1.734100       1.453500    
 H    3.429600      5.9700001E-02   1.669200    
 H    4.267200       1.522900       1.182600    
 H    7.266500      0.4450000      -2.743700    
 H    6.712900       1.343300      -1.332900    
 H    5.581600      0.9003000      -2.642900    
 H    6.257700      -3.396100       1.564600    
 H    7.144700      -1.879000       1.403700    
 H    6.969900      -2.983300      1.4800000E-02
 H   -4.337700       2.296900     -0.4535000    
 H   0.3428000       2.382400     -1.6899999E-02
 H  -0.9052000     -0.9875000      0.9548000    
 H   -3.186000      -1.613300      0.9554000    
 H   -5.548400      -1.982900      0.9219000    
 H   -4.759500      -1.900400     -0.6835000    
 H   -7.635900      -1.078400     -0.1261000    
 H   -6.826900     -0.9753000      -1.675300    
 H   -1.372400       3.898800      0.2664000    
 H   -1.205300       3.350500      -1.428500    
 H   -2.751000       3.949400     -0.8302000    
 H   -8.202800      -3.034800      -1.538000    
 H   -7.306300      -3.571000     -0.1069000    
 H   -6.490400      -3.466200      -1.679400    


%chk=000046132-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046132

0 1
O 2.356415 1.411279 0.327500
O -5.333459 -0.128216 -0.399551
O 1.287574 -0.672951 0.633669
N 5.498913 -0.607160 -0.295690
N 0.120665 1.311350 0.047685
C 4.260036 0.125093 -0.652088
C 6.582018 -0.489880 -1.305942
C 5.230134 -2.010167 0.128638
C 3.661364 0.758965 0.618239
C 7.250080 0.898381 -1.309672
C 6.285162 -2.552653 1.111099
C -1.236539 0.883736 -0.045707
C -2.220211 1.871075 -0.376059
C -3.957725 0.128955 -0.263769
C -3.566460 1.472936 -0.479264
C -1.625336 -0.459164 0.171345
C 1.233426 0.553998 0.358008
C -2.980380 -0.839520 0.063622
C -5.793872 -1.510099 -0.179247
C -7.311201 -1.518856 -0.380909
C -1.829444 3.321239 -0.610375
C -7.905336 -2.928367 -0.166565
H 3.498819 -0.536706 -1.125382
H 4.494153 0.925120 -1.376264
H 6.212817 -0.735542 -2.334131
H 7.349445 -1.246685 -1.061117
H 5.151333 -2.689643 -0.757130
H 4.239625 -2.029576 0.619748
H 3.513477 -0.003573 1.402566
H 4.302435 1.570242 0.994510
H 8.066095 0.933698 -2.055585
H 7.669753 1.119253 -0.312768
H 6.532667 1.700535 -1.562619
H 6.028534 -3.582740 1.421652
H 6.331960 -1.912252 2.009092
H 7.294363 -2.580859 0.661168
H -4.341445 2.204422 -0.730064
H 0.318050 2.297242 -0.131647
H -0.863596 -1.199290 0.425223
H -3.250218 -1.884972 0.237478
H -5.529614 -1.833355 0.850142
H -5.294333 -2.190818 -0.901131
H -7.768173 -0.798869 0.323272
H -7.537384 -1.157976 -1.401492
H -1.356108 3.773625 0.284268
H -1.122359 3.430952 -1.457354
H -2.715971 3.930481 -0.849586
H -8.999502 -2.918734 -0.315033
H -7.708443 -3.296825 0.857759
H -7.476106 -3.659331 -0.877442


