%chk=000044863.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044863

0 1
 O   0.3448000       5.531200     -0.2709000    
 O   -1.342100       3.069100     -0.3619000    
 O   -5.044100      -1.666300       1.664600    
 N    1.690500       2.076600     -0.3452000    
 N    3.267800     -0.2944000     -0.1210000    
 C    1.826500       1.164700      -1.487900    
 C    2.930100       2.080100      0.4409000    
 C    2.106400     -0.2650000      -1.019000    
 C    3.248100      0.6807000      0.9736000    
 C    1.369300       3.427800     -0.8029000    
 C   0.6523000       4.244900      0.2745000    
 C    3.940200      -1.510300      4.4599999E-02
 C  -0.6440000       3.600200      0.7601000    
 C    4.509800      -2.148400      -1.057200    
 C    4.040100      -2.084900       1.311800    
 C    5.179200      -3.360900     -0.8920000    
 C    4.709600      -3.297400       1.477100    
 C    5.279000      -3.935300      0.3752000    
 C   -2.113300       1.960100     -0.1381000    
 C   -2.702800       1.760900       1.110300    
 C   -2.311100       1.030500      -1.159200    
 C   -3.688000     -0.2974000      0.3167000    
 C   -3.490200      0.6324000       1.337700    
 C   -3.098400     -9.8200001E-02 -0.9317000    
 C   -4.727600      -2.499000     -0.5751000    
 C   -4.509400      -1.473900      0.5534000    
 C   -5.631900      -3.664000     -0.1724000    
 C   -5.790700      -4.663900      -1.306100    
 H   0.8999000       1.151700      -2.074400    
 H    2.632300       1.498600      -2.155500    
 H    3.773800       2.437100     -0.1655000    
 H    2.841600       2.752400       1.301700    
 H    1.231900     -0.6661000     -0.4902000    
 H    2.261300     -0.8898000      -1.906100    
 H    2.494700      0.3919000       1.717800    
 H    4.223300      0.7218000       1.474600    
 H    2.264600       3.965000      -1.146400    
 H   0.7245000       3.394500      -1.692400    
 H    1.306400       4.433000       1.131900    
 H  -0.3717000       2.810400       1.472200    
 H   -1.279800       4.342000       1.257000    
 H    4.455400      -1.710100      -2.050400    
 H    3.596500      -1.623800       2.189600    
 H  -0.2835000       5.400800      -1.001800    
 H    5.625400      -3.856400      -1.749300    
 H    4.784800      -3.746700       2.463100    
 H    5.800200      -4.879400      0.5038000    
 H   -2.598200       2.474300       1.922300    
 H   -1.853600       1.181100      -2.133200    
 H   -3.943900      0.5029000       2.316700    
 H   -3.223000     -0.7943000      -1.755000    
 H   -5.181500      -1.980800      -1.427500    
 H   -3.748600      -2.895200     -0.8688000    
 H   -6.618400      -3.285700      0.1206000    
 H   -5.214800      -4.174800      0.7036000    
 H   -4.823100      -5.086300      -1.595400    
 H   -6.236700      -4.190900      -2.186800    
 H   -6.441700      -5.487400     -0.9966000    


%chk=000044863-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000044863

0 1
O -0.294329 4.418105 -0.406088
O -1.487700 1.907573 -0.428825
O -6.004442 -2.351486 1.364428
N 2.254799 1.615001 -0.385662
N 4.602336 -0.017801 0.093073
C 2.651101 0.557778 -1.348649
C 3.470042 2.186048 0.243700
C 3.419948 -0.556514 -0.619579
C 4.267648 1.102714 0.992237
C 1.356766 2.645491 -0.960053
C 0.423524 3.249762 0.119768
C 5.674312 -0.885224 0.433282
C -0.555886 2.214215 0.683458
C 6.106540 -1.905054 -0.470086
C 6.387259 -0.747905 1.663414
C 7.198548 -2.736862 -0.156025
C 7.486863 -1.581048 1.961803
C 7.905220 -2.584675 1.060949
C -2.531425 1.006812 -0.199061
C -2.735165 0.320128 1.026839
C -3.412617 0.797669 -1.290710
C -4.717127 -0.788460 0.064986
C -3.820554 -0.566147 1.144073
C -4.492231 -0.089741 -1.155664
C -6.840520 -1.963421 -0.895179
C -5.857253 -1.743358 0.261042
C -7.962423 -2.967617 -0.569463
C -8.940156 -3.148328 -1.749434
H 1.739205 0.128692 -1.802783
H 3.292901 0.967821 -2.168152
H 4.133443 2.656144 -0.525193
H 3.179137 2.972328 0.963789
H 2.728892 -1.050635 0.101908
H 3.735582 -1.313095 -1.354035
H 3.678303 0.757164 1.874152
H 5.201953 1.560310 1.360839
H 1.913789 3.484484 -1.437420
H 0.730614 2.175292 -1.741112
H 1.027375 3.645521 0.955694
H -0.005000 1.303639 0.986187
H -1.129545 2.634352 1.531160
H 5.610191 -2.031758 -1.437508
H 6.076428 -0.006976 2.405431
H -1.031862 4.076349 -0.976476
H 7.507796 -3.503416 -0.876348
H 8.010406 -1.449092 2.916125
H 8.755745 -3.231945 1.298235
H -2.061843 0.469049 1.875430
H -3.232358 1.339018 -2.224491
H -4.001689 -1.109006 2.077967
H -5.162842 -0.236028 -2.008300
H -7.278520 -0.982891 -1.178343
H -6.272831 -2.304193 -1.786627
H -8.505714 -2.624185 0.330210
H -7.511092 -3.938431 -0.292723
H -8.418602 -3.523265 -2.650956
H -9.427771 -2.191517 -2.017609
H -9.736965 -3.871686 -1.498127


