%chk=000046621.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046621

1 1
 O    2.605700      2.4599999E-02  0.7934000    
 O    2.931600     -0.1067000      -1.493700    
 N   -2.318700       2.507100     -0.1753000    
 N    4.573700     -0.9405000     -7.3200002E-02
 C   -1.052200       1.850500      7.5199999E-02
 C  -0.9633000      0.4699000      0.1826000    
 C   -2.193700     -0.3903000      4.0300000E-02
 C   -2.130900       3.831100     -0.9676000    
 C   -3.061200       2.844600       1.148200    
 C   -3.339300       1.674300      -1.011600    
 C   -1.920000      -1.891500      0.1858000    
 C   9.9600002E-02   2.625600      0.2105000    
 C   -3.167400      -2.752400     -3.7099998E-02
 C   0.2542000     -0.1519000      0.4226000    
 C    1.406200      0.6231000      0.5579000    
 C    1.328700       2.011800      0.4517000    
 C   -2.842500      -4.241200      9.2000000E-02
 C   -4.068200      -5.102900     -0.1663000    
 C    3.347800     -0.3284000     -0.3571000    
 C    5.450000      -1.361000      -1.157200    
 C    5.059900      -1.195700       1.278900    
 H   -2.931800     -0.1427000      0.8074000    
 H   -2.559800     -0.3757000     -0.9832000    
 H   -1.545500       3.619800      -1.867900    
 H   -3.117800       4.216700      -1.244400    
 H   -1.660600       4.579700     -0.3242000    
 H   -2.424000       3.518700       1.728800    
 H   -4.005100       3.336700      0.8953000    
 H   -3.240600       1.918600       1.700200    
 H   -3.952700       1.019600     -0.3928000    
 H   -4.078500       2.387800      -1.401400    
 H   -2.838200       1.274000      -1.897700    
 H   -1.169100      -2.215500     -0.5471000    
 H   -1.530300      -2.109400       1.188700    
 H   0.1039000       3.708300      0.1670000    
 H   -3.578900      -2.552100      -1.033800    
 H   -3.938800      -2.477400      0.6923000    
 H   0.3806000      -1.223300      0.5226000    
 H    2.221900       2.620800      0.5626000    
 H   -2.457600      -4.452600       1.096300    
 H   -2.056400      -4.515100     -0.6213000    
 H   -4.456900      -4.939800      -1.176600    
 H   -3.814000      -6.162900     -6.7199998E-02
 H   -4.864800      -4.876100      0.5494000    
 H    6.404800     -0.8360000      -1.061800    
 H    5.615000      -2.439500      -1.078500    
 H    5.017900      -1.138000      -2.135900    
 H    6.008900     -0.6689000       1.414300    
 H    4.356400     -0.8580000       2.042200    
 H    5.219500      -2.271600       1.395700    


%chk=000046621-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046621

1 1
O 2.924345 0.371722 0.069798
O 2.573302 -1.932998 -0.426053
N -2.446680 2.459928 0.039148
N 4.729660 -1.049074 -0.135146
C -1.049771 1.805552 0.044119
C -0.841822 0.469866 -0.417071
C -1.869609 -0.563382 -0.894543
C -2.446973 3.872009 0.635740
C -3.432721 1.646091 0.891022
C -2.950714 2.606158 -1.405777
C -2.120244 -1.692513 0.150177
C 0.042594 2.588071 0.494867
C -3.099892 -2.768006 -0.369499
C 0.491379 -0.022705 -0.409921
C 1.577122 0.756742 0.044748
C 1.347038 2.074273 0.503083
C -3.337191 -3.905129 0.651598
C -4.302839 -4.987581 0.124201
C 3.366347 -0.987218 -0.192138
C 5.379702 -2.356404 -0.365789
C 5.628496 0.085695 0.150040
H -2.844837 -0.138120 -1.190024
H -1.470557 -1.039448 -1.810233
H -1.805665 4.533326 0.037036
H -3.482299 4.244382 0.604303
H -2.101291 3.834625 1.678322
H -3.032779 1.589584 1.913988
H -4.407672 2.158582 0.886783
H -3.539192 0.636819 0.482893
H -2.984494 1.624270 -1.889885
H -3.956146 3.056129 -1.389464
H -2.248028 3.255999 -1.947629
H -1.152454 -2.165448 0.403774
H -2.505589 -1.262223 1.097907
H -0.086530 3.610372 0.851504
H -2.703547 -3.201653 -1.310755
H -4.074833 -2.301942 -0.627975
H 0.679969 -1.040601 -0.755809
H 2.186766 2.679317 0.853920
H -3.737812 -3.476895 1.593139
H -2.364603 -4.370049 0.909553
H -3.908157 -5.459607 -0.794630
H -4.455283 -5.785850 0.872080
H -5.293754 -4.558659 -0.116273
H 6.070526 -2.287883 -1.225735
H 5.954020 -2.657152 0.529407
H 4.612174 -3.114715 -0.575534
H 6.325687 0.232269 -0.695648
H 5.050858 1.004773 0.302090
H 6.221497 -0.125098 1.059287


