%chk=000005458.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005458

1 1
 O   0.5270000      0.9654000      -1.995400    
 O  -0.1974000       1.625300       2.174200    
 O    5.323400      0.1895000     -0.4082000    
 N   -2.172800       1.682100     -0.2200000    
 N   -1.021200      -1.797700     -0.3854000    
 N    5.597900      -2.638300     -0.8875000    
 C   0.1243000       1.269800     -0.6598000    
 C   -1.254900      0.7016000     -0.3785000    
 C  -0.1881000       2.749100     -0.6307000    
 C   -1.548300       2.952500     -0.3702000    
 C   -1.696800     -0.6079000     -0.2712000    
 C    1.171500      0.8518000      0.3646000    
 C   -3.031400     -0.9094000     -4.1000000E-03
 C   -3.466100       1.458200      3.7000000E-02
 C   -3.142800      -2.335300      4.3000001E-02
 C   -3.942100      0.1526000      0.1555000    
 C   0.6439000       3.836800     -0.8273000    
 C   -1.872600      -2.860700     -0.1976000    
 C   -2.129100       4.200900     -0.2865000    
 C    2.359300      0.2625000     -7.1599998E-02
 C   0.9546000       1.050100       1.729400    
 C    3.327400     -0.1274000      0.8539000    
 C   8.5400000E-02   5.117200     -0.7492000    
 C   -1.285600       5.296100     -0.4810000    
 C   -4.210500      -3.229100      0.2687000    
 C    1.922900      0.6599000       2.654800    
 C    4.596300     -0.7566000      0.3870000    
 C   -1.614600      -4.235900     -0.2234000    
 C    3.109200      7.1400002E-02   2.217000    
 C   -3.968000      -4.607100      0.2456000    
 C   -2.688300      -5.100900      3.3000000E-03
 C    4.345300      -2.032700     -0.4409000    
 C    5.342100      -3.853800      -1.645200    
 H   -4.121500       2.312500      0.1485000    
 H  -3.2800000E-02  -1.881800     -0.5790000    
 H   -4.991300     -3.0999999E-02  0.3644000    
 H    1.700400       3.709000      -1.036300    
 H   -3.181500       4.351400     -8.3300002E-02
 H    2.550100      0.1161000      -1.130600    
 H   0.4403000       1.744700      -2.568800    
 H   0.7178000       5.988500     -0.8984000    
 H   -1.690800       6.303400     -0.4266000    
 H   -5.214200      -2.859500      0.4594000    
 H    1.766100      0.8091000       3.719800    
 H    5.234400      -1.003300       1.244900    
 H  -0.6181000      -4.621000     -0.4126000    
 H    3.853300     -0.2267000       2.950600    
 H   -4.788400      -5.298500      0.4191000    
 H   -2.521100      -6.174900     -1.0300000E-02
 H    3.754800      -1.791300      -1.332700    
 H    3.769400      -2.747700      0.1606000    
 H  -0.1712000       1.680300       3.144800    
 H    6.130700     -0.2547000     -0.7195000    
 H    6.176400      -2.859700     -7.7600002E-02
 H    6.293000      -4.284900      -1.973600    
 H    4.824600      -4.604900      -1.039500    
 H    4.749500      -3.646300      -2.542200    


%chk=000005458-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000005458

1 1
O 0.337360 0.761782 -2.038834
O -0.321637 1.198295 2.139376
O 4.777986 -0.205819 -1.432976
N -2.286703 1.761474 -0.108125
N -1.280613 -1.795994 -0.479180
N 6.117573 -2.414041 -0.760488
C -0.010280 1.226737 -0.679882
C -1.409788 0.711990 -0.329148
C -0.235598 2.741772 -0.598174
C -1.577789 3.020780 -0.256526
C -1.914273 -0.581953 -0.270004
C 1.098127 0.714099 0.250106
C -3.306041 -0.821372 0.060764
C -3.616438 1.584857 0.212604
C -3.489217 -2.255533 0.046537
C -4.145737 0.293123 0.307137
C 0.669529 3.793233 -0.802397
C -2.213300 -2.835028 -0.296636
C -2.073097 4.323112 -0.110705
C 2.340862 0.296838 -0.276093
C 0.925658 0.746035 1.658118
C 3.402476 -0.089778 0.574428
C 0.194306 5.123147 -0.669753
C -1.155967 5.381718 -0.327625
C -4.604621 -3.100748 0.283604
C 1.973552 0.358920 2.519853
C 4.734599 -0.528271 -0.014099
C -2.032454 -4.227963 -0.409512
C 3.209422 -0.049469 1.976183
C -4.427886 -4.490488 0.173530
C -3.156940 -5.043597 -0.169376
C 4.980729 -2.065966 0.124190
C 6.171013 -3.817937 -1.230262
H -4.211438 2.483022 0.378766
H -0.304626 -1.899193 -0.757861
H -5.200901 0.172402 0.562531
H 1.715579 3.589771 -1.051841
H -3.111042 4.538878 0.159401
H 2.509529 0.288682 -1.354815
H -0.139407 1.315913 -2.709761
H 0.879097 5.961654 -0.829073
H -1.499376 6.415811 -0.225552
H -5.582739 -2.684232 0.544766
H 1.835000 0.392287 3.607873
H 5.554308 0.005027 0.522148
H -1.064964 -4.665777 -0.672590
H 4.026908 -0.320186 2.654589
H -5.271967 -5.163622 0.350529
H -3.054399 -6.130859 -0.248235
H 4.089599 -2.602657 -0.251294
H 5.125579 -2.348867 1.190326
H -0.338449 1.220268 3.127612
H 5.430844 -0.888504 -1.797120
H 7.018047 -2.109879 -0.364464
H 7.046882 -3.951012 -1.887762
H 6.235700 -4.564779 -0.408426
H 5.267222 -4.039305 -1.824983


