%chk=000046010.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046010

1 1
 O   -2.451300      0.4855000      0.7690000    
 O   -2.690200     -0.1163000      -1.452400    
 N    2.957200       1.540900     -0.2232000    
 N   -4.546800     -0.2110000     -5.4800000E-02
 C    1.561900       1.252400      3.6699999E-02
 C    1.148400     -9.9999998E-03  0.4392000    
 C    2.148900      -1.123100      0.6184000    
 C    3.165300       3.018600     -0.6582000    
 C    3.532400      0.6287000      -1.342900    
 C    3.910800       1.337900      0.9949000    
 C    1.658800      -2.430700     -7.1000000E-03
 C   0.6178000       2.266800     -0.1215000    
 C  -0.1912000     -0.2778000      0.6866000    
 C    2.664600      -3.560600      0.2120000    
 C   -1.135300      0.7366000      0.5284000    
 C  -0.7308000       2.009000      0.1243000    
 C    2.165200      -4.872700     -0.3717000    
 C   -3.199900      3.5900000E-02 -0.3428000    
 C   -5.444800     -0.6795000      -1.100800    
 C   -5.140900     -3.0700000E-02   1.265800    
 H    3.137600     -0.9904000      0.2112000    
 H    2.279000      -1.272700       1.699000    
 H    4.235400       3.161000     -0.8489000    
 H    2.623300       3.200500      -1.592300    
 H    2.867400       3.682400      0.1601000    
 H    4.383600      4.7800001E-02 -0.9751000    
 H    2.745300     -3.9999999E-04  -1.769500    
 H    3.901900       1.273700      -2.148000    
 H    3.549600       1.991600       1.796000    
 H    3.948000      0.3146000       1.354200    
 H    4.916500       1.650100      0.6928000    
 H    1.491500      -2.290700      -1.082800    
 H   0.7076000      -2.759000      0.4233000    
 H   0.8394000       3.281700     -0.4286000    
 H  -0.5354000      -1.244400       1.039100    
 H    3.623300      -3.303300     -0.2534000    
 H    2.849300      -3.693500       1.284400    
 H   -1.462500       2.803000      6.0000003E-04
 H    1.996100      -4.783200      -1.449600    
 H    1.226200      -5.180500      9.9399999E-02
 H    2.902300      -5.665000     -0.2081000    
 H   -6.258700      4.2199999E-02  -1.215500    
 H   -5.853900      -1.649800     -0.8048000    
 H   -4.928600     -0.7884000      -2.057800    
 H   -5.546300     -0.9900000       1.600500    
 H   -5.950500      0.7008000       1.188000    
 H   -4.415400      0.3220000       2.001200    


%chk=000046010-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046010

1 1
O -2.603116 0.739367 0.163886
O -2.756200 -1.638839 0.180973
N 3.098812 1.555023 0.002554
N -4.667089 -0.279509 0.322129
C 1.590132 1.235663 0.034269
C 1.101362 -0.064343 0.369454
C 1.886774 -1.349205 0.658286
C 3.395064 2.992702 -0.440482
C 3.825785 0.648819 -1.002715
C 3.695812 1.412849 1.412041
C 1.821140 -2.374477 -0.514090
C 0.687756 2.290088 -0.252988
C -0.308002 -0.240617 0.410452
C 2.575439 -3.684008 -0.188995
C -1.204478 0.809520 0.117207
C -0.699071 2.085994 -0.219189
C 2.485214 -4.714633 -1.334417
C -3.326326 -0.520273 0.224641
C -5.583315 -1.438335 0.373662
C -5.297108 1.053989 0.365822
H 2.946561 -1.187772 0.922159
H 1.435799 -1.830248 1.546950
H 4.488576 3.118242 -0.448928
H 2.998347 3.159665 -1.451786
H 2.954112 3.703193 0.272248
H 4.891976 0.924662 -1.019036
H 3.715361 -0.400194 -0.712778
H 3.372753 0.806853 -1.992392
H 3.186264 2.130202 2.071850
H 3.533390 0.396168 1.785603
H 4.774357 1.631626 1.365694
H 2.232769 -1.928517 -1.443326
H 0.760726 -2.603412 -0.732035
H 1.031674 3.291761 -0.512329
H -0.708695 -1.225114 0.658206
H 3.641247 -3.460057 0.025924
H 2.156987 -4.123810 0.738525
H -1.392289 2.900037 -0.445256
H 2.928632 -4.320207 -2.267799
H 1.433524 -4.980317 -1.547279
H 3.020600 -5.645038 -1.075853
H -6.282868 -1.405471 -0.481423
H -6.166693 -1.417540 1.312124
H -4.999643 -2.368645 0.328866
H -5.894818 1.153385 1.290660
H -5.971426 1.180384 -0.501509
H -4.533710 1.840387 0.345717


