%chk=000046271.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046271

0 1
 O  -0.6210000       1.716300      -1.112000    
 N    1.725400      0.1338000     -0.5294000    
 C   0.4272000     -0.1415000      6.9700003E-02
 C  -0.6938000      0.3043000     -0.8960000    
 C    2.805400     -0.3325000      0.3321000    
 C    4.160600     -2.7300000E-02 -0.3036000    
 C   0.3656000      0.5823000       1.416100    
 C   -2.088600      1.2100000E-02 -0.3853000    
 C    5.308800     -0.4894000      0.5945000    
 C   -2.679600      -1.201100     -0.6926000    
 C   -2.741600      0.9640000      0.3779000    
 C    6.660900     -0.2213000     -4.6999998E-02
 C   -3.964600      -1.470700     -0.2219000    
 C   -4.026600      0.6942000      0.8487000    
 C   -4.638100     -0.5232000      0.5487000    
 H   0.3175000      -1.220200      0.2439000    
 H  -0.5672000     -0.1710000      -1.877400    
 H    1.791000     -0.3226000      -1.438800    
 H    2.717700      -1.411000      0.5107000    
 H    2.814000      0.1778000       1.298900    
 H    4.252700       1.050700     -0.4879000    
 H    4.234600     -0.5285000      -1.277100    
 H    1.017600      0.1292000       2.169600    
 H   0.6184000       1.645100       1.329000    
 H  -0.6284000      0.5160000       1.865700    
 H    5.215100      -1.562900      0.7967000    
 H    5.259700      2.8200001E-02   1.559600    
 H   -2.161200      -1.945300      -1.290000    
 H   -2.290200       1.917700      0.6342000    
 H   0.2760000       1.913900      -1.431600    
 H    7.466800     -0.5584000      0.6123000    
 H    6.756000     -0.7533000     -0.9990000    
 H    6.800500      0.8480000     -0.2352000    
 H   -4.440500      -2.418800     -0.4547000    
 H   -4.550800       1.431000       1.450300    
 H   -5.638300     -0.7334000      0.9158000    


%chk=000046271-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046271

0 1
O -0.309764 1.666906 -0.933498
N 1.710862 -0.022728 -0.349786
C 0.367181 -0.411975 0.183718
C -0.650235 0.251666 -0.815060
C 2.909539 -0.345481 0.466148
C 4.198164 -0.020384 -0.314850
C 0.174393 0.076829 1.629605
C -2.104475 0.087551 -0.403931
C 5.480521 -0.330776 0.490312
C -2.721466 -1.186284 -0.490876
C -2.854288 1.187210 0.076793
C 6.769560 -0.010908 -0.296839
C -4.063198 -1.362831 -0.085114
C -4.198500 1.012440 0.477826
C -4.806663 -0.262367 0.403019
H 0.212339 -1.516986 0.159195
H -0.503493 -0.250590 -1.802671
H 1.828727 -0.402783 -1.303783
H 2.928025 -1.418704 0.777802
H 2.883250 0.259078 1.390569
H 4.183231 1.049750 -0.601226
H 4.214875 -0.601918 -1.261962
H 0.890978 -0.404150 2.317784
H 0.300495 1.172525 1.690580
H -0.843172 -0.171110 1.975327
H 5.481216 -1.400365 0.783682
H 5.468838 0.251835 1.433744
H -2.157415 -2.042293 -0.884102
H -2.370640 2.167508 0.112592
H 0.691351 1.670867 -0.823107
H 7.672567 -0.235552 0.299570
H 6.823458 -0.604952 -1.228559
H 6.807315 1.058215 -0.578133
H -4.530223 -2.351947 -0.156363
H -4.773031 1.871432 0.843452
H -5.849321 -0.396529 0.713039


