%chk=000044452.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044452

0 1
 O  -0.2561000       1.526800     -0.8299000    
 O   -3.476100       2.156800      0.7446000    
 O    4.553600     -0.7103000      0.6675000    
 N   -2.792800     -0.6097000      0.4380000    
 N   -2.940700      -2.780000       1.231000    
 N   -3.428400      -2.448600     -0.9706000    
 C   -2.584300       1.731300     -0.2863000    
 C   -1.152900       1.878400      0.2192000    
 C   -2.928600      0.3029000     -0.7019000    
 C   0.9387000      0.9711000     -0.4576000    
 C    1.570500      6.5600000E-02  -1.303300    
 C    1.509500       1.316700      0.7627000    
 C    3.365400     -0.1589000      0.2980000    
 C    2.787400     -0.5011000     -0.9243000    
 C    2.726500      0.7501000       1.141600    
 C   -3.045100      -1.860400      0.2142000    
 C    5.153300      -1.630700     -0.2430000    
 H   -2.729400       2.390600      -1.150400    
 H  -0.9724000       2.919200      0.5150000    
 H   -1.031700       1.252800       1.113500    
 H   -3.968000      0.2848000      -1.053400    
 H   -2.276800     -8.3999997E-03  -1.526800    
 H    1.122200     -0.2035000      -2.255700    
 H    1.062100       2.043500       1.433700    
 H   -4.381400       2.083200      0.3975000    
 H    3.229000      -1.199600      -1.626800    
 H    3.176100       1.025600       2.091700    
 H   -2.666200      -2.498100       2.165900    
 H   -3.132600      -3.763900       1.078100    
 H   -3.599300      -3.446900      -1.026800    
 H   -3.555700      -1.915600      -1.823400    
 H    5.413600      -1.147400      -1.190800    
 H    4.528300      -2.518500     -0.3876000    
 H    6.090300      -1.970000      0.2107000    


%chk=000044452-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000044452

0 1
O -0.151299 0.794204 -0.754133
O -3.316929 2.115240 0.639258
O 5.228020 -0.368233 0.503846
N -3.672320 -0.453714 0.390721
N -4.917491 -2.140469 1.446167
N -4.200121 -2.511313 -0.759902
C -2.439803 1.490803 -0.348539
C -1.068349 1.255483 0.306226
C -3.087418 0.158658 -0.821250
C 1.179436 0.518903 -0.392006
C 2.033026 0.105762 -1.440631
C 1.691930 0.630392 0.927096
C 3.896571 -0.090191 0.131929
C 3.386817 -0.199293 -1.187083
C 3.043963 0.325252 1.181113
C -4.220853 -1.645947 0.338658
C 6.143079 -0.785427 -0.556917
H -2.326795 2.190251 -1.194712
H -0.703432 2.203603 0.745847
H -1.157896 0.486437 1.100801
H -3.871630 0.381968 -1.576479
H -2.298264 -0.458244 -1.303970
H 1.623119 0.031436 -2.452845
H 1.052972 0.951577 1.754489
H -3.741758 1.312617 1.084250
H 4.025497 -0.514376 -2.017706
H 3.457129 0.406195 2.191230
H -4.989634 -1.508104 2.240492
H -4.942786 -3.141521 1.629635
H -4.871329 -3.270704 -0.841992
H -3.646421 -2.267844 -1.575764
H 6.249823 -0.001038 -1.332636
H 5.810416 -1.729645 -1.032684
H 7.110731 -0.944916 -0.058209


