%chk=000031803.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031803

0 1
 O    3.844800     -0.7711000       2.289900    
 O    1.274600     -0.3096000     -0.1513000    
 O  -0.6632000     -0.3052000      -1.829400    
 O  -4.5899998E-02  -1.800400      0.9985000    
 N    4.173100     -0.5429000      -1.319200    
 C    3.692200     -0.1803000      2.7000001E-03
 C    2.427800     -0.9151000      0.3968000    
 C    4.643600     -0.6010000       1.107700    
 C    2.462700     -0.7861000       1.907400    
 C   -1.087200     -0.1349000     -0.4615000    
 C    5.461000      9.5899999E-02  -1.587800    
 C    3.194400     -0.1689000      -2.339600    
 C   7.3899999E-02 -0.8518000      0.2323000    
 C   -1.192100       1.353800     -0.1211000    
 C   -2.428800     -0.8394000     -0.2473000    
 C  -0.9288000       1.754400       1.168300    
 C   -2.985400     -0.8275000       1.010900    
 C   -1.545700       2.233800      -1.117700    
 C   -3.026900      -1.458000      -1.320900    
 C   -1.024400       3.110900       1.478600    
 C   -4.208100      -1.469600       1.206400    
 C   -1.641400       3.590300     -0.8074000    
 C   -4.249500      -2.100200      -1.125300    
 C   -1.380600       4.028900      0.4908000    
 C   -4.840300      -2.106000      0.1382000    
 H    3.514900      0.9038000      6.8000004E-02
 H    2.483600      -1.971700      9.9200003E-02
 H    5.123600      -1.565900      0.9058000    
 H    5.422600      0.1409000       1.308200    
 H    1.999000      0.1427000       2.258300    
 H    1.975900      -1.620900       2.419300    
 H    6.244000     -0.2654000     -0.9132000    
 H    5.406700       1.188000      -1.509000    
 H    5.807400     -0.1523000      -2.598100    
 H    2.312300     -0.8149000      -2.304900    
 H    3.611900     -0.3180000      -3.342900    
 H    2.882900      0.8792000      -2.263100    
 H   7.2800003E-02  0.3065000      -2.004600    
 H  -0.6436000       1.060400       1.952100    
 H   -2.507800     -0.3620000       1.864700    
 H   -1.766400       1.911800      -2.130400    
 H   -2.601300      -1.474000      -2.318200    
 H  -0.8199000       3.452700       2.489100    
 H   -4.665600      -1.478900       2.191400    
 H   -1.922000       4.304900      -1.575600    
 H   -4.742300      -2.595800      -1.956800    
 H   -1.455400       5.085100      0.7325000    
 H   -5.791700      -2.607100      0.2906000    


%chk=000031803-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000031803

0 1
O 4.171313 1.148673 1.407048
O 1.362051 0.145945 -0.138635
O -0.559362 0.885365 -1.686961
O 0.018710 -0.920850 1.435672
N 4.138053 -1.525511 -1.153417
C 3.761869 -0.259448 -0.485730
C 2.581641 -0.434456 0.507841
C 4.882637 0.315159 0.424577
C 2.987540 0.349948 1.780521
C -1.024187 0.501866 -0.351175
C 5.402673 -1.402999 -1.916058
C 3.052447 -2.056385 -2.012459
C 0.130456 -0.195196 0.426117
C -1.460035 1.765796 0.442272
C -2.188502 -0.494281 -0.548043
C -1.397776 1.850783 1.855557
C -3.036204 -0.841177 0.531653
C -1.970580 2.862754 -0.295876
C -2.394798 -1.091387 -1.814779
C -1.835281 3.020696 2.518105
C -4.077186 -1.776374 0.345791
C -2.410847 4.026960 0.369045
C -3.441758 -2.022586 -1.999501
C -2.343669 4.112096 1.779507
C -4.285013 -2.370888 -0.920392
H 3.461984 0.533473 -1.217966
H 2.373926 -1.494355 0.728120
H 5.420577 -0.519139 0.925764
H 5.596176 0.974858 -0.090990
H 2.209030 1.045397 2.129983
H 3.247121 -0.358854 2.593261
H 6.234187 -1.131043 -1.244235
H 5.350512 -0.643039 -2.735866
H 5.645460 -2.379194 -2.370722
H 2.134891 -2.219386 -1.423591
H 3.365154 -3.030081 -2.428335
H 2.795157 -1.376607 -2.862454
H 0.382770 1.187228 -1.602440
H -1.012174 1.011153 2.444675
H -2.890673 -0.383768 1.514551
H -2.009376 2.789845 -1.386778
H -1.741554 -0.807208 -2.643388
H -1.777821 3.076347 3.611012
H -4.726820 -2.038352 1.188404
H -2.805552 4.867607 -0.212774
H -3.597616 -2.474192 -2.985925
H -2.682080 5.017877 2.294919
H -5.096069 -3.093969 -1.063507


