%chk=000046602.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046602

1 1
 O   -4.022700     -0.1928000     -0.8409000    
 O   -3.945800       1.145500       1.058900    
 N    3.890900      0.7684000     -7.9999998E-04
 N    1.178100      -1.838000      0.2403000    
 N   -5.847400       1.074800     -0.2681000    
 C    2.655600      7.3700003E-02  0.5537000    
 C    5.069500     -0.1942000      2.5699999E-02
 C    4.212500       1.987700      0.8514000    
 C    3.626200       1.206800      -1.434000    
 C    2.317500      -1.135200     -0.3006000    
 C    6.294000      0.5021000     -0.5264000    
 C    3.037700       2.940700      0.8211000    
 C  -0.1331000      -1.423700     -3.2299999E-02
 C    1.414800      -3.014500       1.078400    
 C  -0.3658000     -0.3000000     -0.8326000    
 C   -1.220500      -2.129600      0.4937000    
 C   -1.670300      0.1129000      -1.103600    
 C   -2.525100      -1.716700      0.2224000    
 C   -2.749900     -0.5954000     -0.5762000    
 C   -4.559000      0.7264000      8.1699997E-02
 C   -6.657300       2.001400      0.4881000    
 H    2.871200     -0.2135000       1.590200    
 H    1.818600      0.7736000      0.5547000    
 H    5.222100     -0.5297000       1.057200    
 H    4.866000      -1.051000     -0.6189000    
 H    4.434400       1.650200       1.869700    
 H    5.081600       2.503700      0.4360000    
 H    2.587900       1.537700      -1.531600    
 H    4.294600       2.033100      -1.695800    
 H    3.802700      0.3665000      -2.113000    
 H    2.158600     -0.9007000      -1.357700    
 H    3.141900      -1.851500     -0.3130000    
 H    6.687900       1.272100      0.1422000    
 H    6.163500      0.9230000      -1.525900    
 H    7.098900     -0.2383000     -0.6161000    
 H    2.178100       2.581300       1.393100    
 H    2.711300       3.229700     -0.1802000    
 H    3.339900       3.871600       1.317100    
 H   0.9765000      -2.882700       2.073900    
 H    1.008400      -3.917200      0.6094000    
 H    2.485400      -3.189200       1.234500    
 H   0.4284000      0.2920000      -1.273200    
 H   -1.101000      -3.009300       1.118500    
 H   -1.839400      0.9868000      -1.727100    
 H   -3.362200      -2.273200      0.6353000    
 H   -6.248100      0.6572000      -1.102300    
 H   -7.558900       1.477800      0.8152000    
 H   -6.937700       2.826100     -0.1715000    
 H   -6.117100       2.387500       1.355700    


%chk=000046602-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046602

1 1
O -3.911670 -0.192858 -0.068104
O -3.308277 2.101681 -0.350079
N 3.635199 0.797450 -0.026245
N 1.354148 -2.329935 0.153315
N -5.542895 1.362694 -0.255095
C 2.730533 -0.329111 0.540799
C 5.003735 0.176819 -0.418696
C 3.857745 1.867979 1.081097
C 2.974139 1.440163 -1.242557
C 2.487085 -1.570713 -0.373473
C 6.053974 1.162523 -0.943741
C 2.581859 2.515076 1.632859
C 0.042603 -1.787749 0.071265
C 1.612309 -3.501938 1.006717
C -0.268571 -0.727426 -0.832710
C -1.008828 -2.288150 0.893752
C -1.561156 -0.170388 -0.898967
C -2.299439 -1.728076 0.833466
C -2.573619 -0.661428 -0.046883
C -4.184165 1.210678 -0.241122
C -6.185615 2.672781 -0.409666
H 3.189928 -0.643955 1.494378
H 1.753067 0.134230 0.748397
H 5.366896 -0.341689 0.486409
H 4.779102 -0.582789 -1.185575
H 4.420853 1.356953 1.882274
H 4.510462 2.635285 0.634083
H 1.916392 1.637154 -1.017253
H 3.485602 2.384104 -1.479703
H 3.047741 0.757871 -2.101977
H 2.300596 -1.262719 -1.420853
H 3.371017 -2.229456 -0.387019
H 6.397520 1.880453 -0.181912
H 5.715198 1.716375 -1.835420
H 6.938202 0.576152 -1.250354
H 1.933088 1.809598 2.175646
H 1.986809 3.023161 0.856068
H 2.890234 3.289966 2.356837
H 1.490464 -3.291243 2.090096
H 0.928397 -4.328238 0.741103
H 2.641553 -3.860340 0.839359
H 0.479549 -0.356712 -1.541088
H -0.828786 -3.109480 1.591861
H -1.775581 0.639150 -1.599328
H -3.101298 -2.110245 1.472093
H -6.109860 0.520506 -0.147428
H -6.807961 2.915184 0.470310
H -6.817896 2.699506 -1.315244
H -5.396980 3.435046 -0.505389


