%chk=000046389.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046389

0 1
 O   -2.415500      0.9357000      9.9999997E-05
 O    3.813100      0.5551000      1.9999999E-04
 O    3.227900      -1.560700      1.9999999E-04
 N   -1.931900      -1.278400      9.9999997E-05
 N    2.935600     -0.3411000     -9.9999997E-05
 N   -4.208400     -0.5008000       0.000000    
 C  -0.7645000     -0.5540000       0.000000    
 C   -1.056700      0.8020000       0.000000    
 C   0.5783000     -0.9579000     -1.9999999E-04
 C    1.565900      3.7799999E-02 -1.9999999E-04
 C  -0.1073000       1.816400       0.000000    
 C    1.227300       1.396700     -9.9999997E-05
 C   -2.863800     -0.3508000       0.000000    
 H   0.8128000      -2.017400     -3.0000001E-04
 H  -0.3801000       2.864300      9.9999997E-05
 H    1.990600       2.172400     -9.9999997E-05
 H   -4.836100      0.2964000     -1.9999999E-04
 H   -4.645000      -1.416800     -1.9999999E-04


%chk=000046389-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046389

0 1
O -2.471237 0.991295 -0.000040
O 3.879247 0.575228 -0.000236
O 3.256030 -1.619527 -0.000270
N -1.973876 -1.295883 -0.000039
N 2.981023 -0.356156 0.000125
N -4.281676 -0.534040 -0.000122
C -0.765117 -0.547875 -0.000014
C -1.059657 0.851781 -0.000009
C 0.572051 -0.974055 0.000023
C 1.552010 0.047098 0.000072
C -0.094113 1.860852 0.000018
C 1.253076 1.434548 0.000061
C -2.929890 -0.372298 -0.000088
H 0.860388 -2.026549 0.000039
H -0.359116 2.920638 0.000020
H 2.079140 2.149105 0.000101
H -4.898587 0.272867 -0.000188
H -4.657494 -1.478129 -0.000153