%chk=000046954.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046954

1 1
 O   -3.273300       1.538600      0.1478000    
 O    2.599100      0.2162000      0.8914000    
 O   -1.400900      0.6652000     -0.8797000    
 O    1.989000       1.725000     -0.7690000    
 N   -1.822600      -1.733800      0.6285000    
 N    3.520100       2.316200      0.8705000    
 C   -2.333400     -0.3740000       1.100300    
 C  -0.3651000      -1.675300      0.1648000    
 C   -2.692000      -2.187800     -0.5408000    
 C   -1.927500      -2.712000       1.795100    
 C   0.4296000     -0.7502000      0.7544000    
 C   7.4999998E-03  -2.554200     -0.7962000    
 C   -2.250200      0.6462000      6.9999998E-04
 C    1.757800     -0.6976000      0.3318000    
 C    2.210900      -1.573200     -0.6549000    
 C    1.335800      -2.501500      -1.218900    
 C    3.628700      -1.530500      -1.120600    
 C   -3.329000       2.578600     -0.8339000    
 C   -4.509500       3.477400     -0.5336000    
 C    2.645000       1.460200      0.2340000    
 C    3.780000       3.666500      0.4283000    
 H   -3.386600     -0.5235000       1.371900    
 H   -1.811300     -4.9400002E-02   2.004500    
 H   -3.738700      -1.995300     -0.2789000    
 H   -2.441700      -1.636100      -1.452300    
 H   -2.592800      -3.269400     -0.6776000    
 H   -1.316200      -2.341400       2.623900    
 H   -2.978100      -2.774700       2.095100    
 H   -1.573800      -3.693800       1.465200    
 H   0.1333000     -7.7200003E-02   1.547000    
 H  -0.6193000      -3.314100      -1.242100    
 H    1.675700      -3.193900      -1.984700    
 H    3.801100     -0.6375000      -1.729800    
 H    3.882100      -2.406000      -1.728200    
 H    4.316900      -1.523000     -0.2687000    
 H   -2.401800       3.161500     -0.8012000    
 H   -3.445100       2.135000      -1.829100    
 H   -4.582300       4.285600      -1.266700    
 H   -5.442700       2.904600     -0.5448000    
 H   -4.416700       3.914100      0.4663000    
 H    4.009500       1.977800       1.693200    
 H    4.840600       3.744600      0.1772000    
 H    3.553200       4.345300       1.253900    
 H    3.172800       3.924900     -0.4424000    


%chk=000046954-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046954

1 1
O -2.555892 1.642273 0.382728
O 2.391380 0.494916 -0.036481
O -2.540582 0.152701 -1.419151
O 0.646548 2.133759 -0.031299
N -1.937915 -1.995260 0.554216
N 2.926376 2.679441 0.180671
C -2.546130 -0.637628 0.940520
C -0.490444 -1.885794 0.058752
C -2.841536 -2.655594 -0.505392
C -1.946046 -2.863095 1.824198
C 0.235156 -0.696521 0.257324
C 0.106647 -3.019508 -0.526412
C -2.534833 0.405000 -0.193859
C 1.572886 -0.641052 -0.197880
C 2.217602 -1.758175 -0.798448
C 1.453027 -2.938107 -0.942583
C 3.653181 -1.672687 -1.262654
C -2.512493 2.845504 -0.542288
C -2.795289 4.068251 0.316671
C 1.864508 1.841039 0.035243
C 2.776931 4.138015 0.288297
H -3.590050 -0.833684 1.241290
H -2.008001 -0.240724 1.813713
H -3.869920 -2.676593 -0.110818
H -2.789874 -2.049763 -1.419594
H -2.497969 -3.682107 -0.684977
H -1.297012 -2.393064 2.577815
H -2.978658 -2.946208 2.198226
H -1.553310 -3.858022 1.571927
H -0.189530 0.202632 0.703033
H -0.433994 -3.957201 -0.681923
H 1.919149 -3.815810 -1.401164
H 3.789096 -0.842485 -1.978493
H 3.969988 -2.608584 -1.749929
H 4.334775 -1.473656 -0.415929
H -1.499412 2.850075 -0.976591
H -3.262772 2.684814 -1.335463
H -2.751570 4.972226 -0.317213
H -3.797958 4.020299 0.773684
H -2.043297 4.173184 1.116356
H 3.857910 2.260385 0.200120
H 3.289521 4.646565 -0.546759
H 3.192798 4.503484 1.243363
H 1.705106 4.384862 0.248853


