%chk=000046199.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046199

0 1
 O    3.895000       2.676500      8.1799999E-02
 O    1.979400      -3.397400     -0.7995000    
 O  -0.2156000      -1.955300      0.1135000    
 O   -3.601200      0.9881000      -2.215500    
 N    2.634800      0.1254000      0.1513000    
 C    2.666600      -1.334300      0.2142000    
 C    3.321200      0.6108000      -1.054100    
 C    3.247700      0.7128000       1.350800    
 C    1.930300      -1.977200     -0.9635000    
 C    3.286100       2.135900      -1.091400    
 C    3.213300       2.235500       1.256500    
 C   0.4680000      -1.550100      -1.068400    
 C   -1.262400      -1.171000      0.5183000    
 C   -2.008000     -0.4747000     -0.4269000    
 C   -1.570800      -1.077800       1.871300    
 C   -3.074300      0.3244000     -1.4300000E-02
 C   -2.637100     -0.2790000       2.284000    
 C   -3.388800      0.4221000       1.341200    
 C   -3.858500       1.055300     -0.9970000    
 C   -5.025800       1.930000     -0.5524000    
 H    3.698100      -1.712100      0.2450000    
 H    2.205700      -1.677000       1.150500    
 H    2.836700      0.2647000      -1.971300    
 H    4.364100      0.2685000      -1.064700    
 H    4.288000      0.3767000       1.450000    
 H    2.702000      0.4009000       2.248700    
 H    2.439500      -1.777000      -1.910300    
 H    3.849600       2.501100      -1.956100    
 H    2.260700       2.515300      -1.179600    
 H    2.184900       2.617200       1.248300    
 H    3.722200       2.674000       2.120900    
 H   1.8000000E-03  -2.065800      -1.916500    
 H   0.4237000     -0.4675000      -1.236900    
 H    1.485400      -3.619700      8.3999997E-03
 H   -1.799000     -0.5670000      -1.488600    
 H  -0.9871000      -1.621600       2.608700    
 H   -2.881300     -0.2030000       3.339600    
 H   -4.209500       1.032000       1.705600    
 H   -4.670600       2.731300      0.1007000    
 H   -5.786400       1.321900     -5.6000002E-02
 H   -5.483700       2.390600      -1.433700    


%chk=000046199-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046199

0 1
O 4.631747 2.664366 -0.187577
O 1.678807 -3.255564 -0.742261
O -0.186857 -1.514471 0.372704
O -3.672600 1.605765 -1.797079
N 3.096723 0.201576 -0.111628
C 2.759747 -1.213721 0.169841
C 4.260282 0.356631 -1.023200
C 3.279739 1.032260 1.107233
C 1.816957 -1.802242 -0.910756
C 4.446944 1.838011 -1.391855
C 3.471981 2.504149 0.705738
C 0.444572 -1.119515 -0.909425
C -1.462444 -1.015880 0.667176
C -2.185856 -0.142760 -0.170520
C -2.014052 -1.443598 1.903698
C -3.472463 0.312013 0.227069
C -3.289006 -0.990345 2.292471
C -4.024751 -0.113319 1.462083
C -4.201339 1.245332 -0.704067
C -5.585253 1.749823 -0.309655
H 3.660626 -1.866423 0.229550
H 2.244933 -1.270440 1.147138
H 4.089886 -0.231529 -1.944502
H 5.198347 -0.022707 -0.545652
H 4.164926 0.701215 1.705720
H 2.379688 0.939304 1.743633
H 2.268418 -1.676830 -1.911097
H 5.358182 1.986594 -1.994402
H 3.560403 2.195288 -1.959482
H 2.554408 2.872383 0.197467
H 3.687967 3.133237 1.585005
H -0.179875 -1.479804 -1.748968
H 0.570920 -0.021348 -0.954207
H 1.050675 -3.402544 0.012713
H -1.799598 0.211648 -1.130899
H -1.432566 -2.121855 2.536155
H -3.709398 -1.323098 3.247473
H -5.014177 0.230773 1.777644
H -5.547526 2.308830 0.643832
H -6.290600 0.909179 -0.172811
H -5.963816 2.413117 -1.101704


