%chk=000046520.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046520

0 1
 O  -0.1525000      -1.038200       2.117200    
 O   0.7299000       1.558900      -1.828300    
 O    3.664000      -1.634200     -0.3477000    
 N    1.739600      -1.311900      0.8612000    
 N    2.171500     -4.3299999E-02  -1.061800    
 C   6.6100001E-02  0.3493000      0.1536000    
 C  -0.2341000       1.638500      0.9302000    
 C   -1.182400     -0.1979000     -0.4796000    
 C   0.5229000     -0.7139000       1.138100    
 C    1.000900      0.6915000     -0.9952000    
 C    1.006000       2.102600       1.685600    
 C  -0.7305000       2.724500     -1.7700000E-02
 C   -2.388700      4.9800001E-02  6.5300003E-02
 C  -0.9437000      -1.018600      -1.715200    
 C    2.596600      -1.037900     -0.1939000    
 C   -3.733900     -0.3838000     -0.4417000    
 C   -4.131900      -1.735300      0.1299000    
 H  -0.9735000       1.489400       1.724300    
 H    1.318400       1.386400       2.452200    
 H    1.857500       2.281000       1.020400    
 H   0.8003000       3.047000       2.203200    
 H   8.4200002E-02   3.298900     -0.4722000    
 H   -1.286000       3.464800      0.5740000    
 H   -1.423200       2.397600     -0.7971000    
 H   -2.496900      0.5905000      0.9976000    
 H  -0.7212000     -0.3971000      -2.587400    
 H  -0.1379000      -1.745200      -1.568100    
 H   -1.825700      -1.612000      -1.977800    
 H    2.043400      -2.032800       1.510100    
 H    2.794100      0.1734000      -1.835300    
 H   -3.740400     -0.4278000      -1.536500    
 H   -4.479400      0.3705000     -0.1639000    
 H   -5.122100      -2.023100     -0.2375000    
 H   -3.423600      -2.518000     -0.1617000    
 H   -4.173800      -1.704900       1.224100    


%chk=000046520-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046520

0 1
O -0.180386 -0.385837 2.486231
O 1.558983 1.492366 -1.580923
O 2.882486 -2.697281 -0.113564
N 1.250780 -1.555265 1.114590
N 2.115128 -0.617352 -0.861157
C 0.131903 0.512923 0.197779
C -0.144887 1.947104 0.808917
C -1.150711 -0.030560 -0.559792
C 0.388404 -0.470148 1.366599
C 1.311270 0.541431 -0.796332
C 1.122619 2.539680 1.471917
C -0.771569 2.950269 -0.185020
C -2.240128 -0.393659 0.176923
C -1.101844 -0.032124 -2.076571
C 2.126595 -1.704708 0.029136
C -3.584404 -0.878564 -0.323899
C -3.924061 -2.295324 0.212656
H -0.884199 1.750279 1.609280
H 1.556165 1.852409 2.221779
H 1.893785 2.784020 0.719553
H 0.862528 3.476092 1.997726
H -0.073755 3.194535 -1.002119
H -1.018495 3.883711 0.354039
H -1.708494 2.559908 -0.620696
H -2.165730 -0.350031 1.274131
H -0.865781 0.973414 -2.469832
H -0.322384 -0.716620 -2.463665
H -2.063337 -0.352112 -2.506588
H 1.303720 -2.280572 1.836905
H 2.826208 -0.639688 -1.599825
H -3.638961 -0.880368 -1.426812
H -4.366535 -0.173796 0.027736
H -4.934573 -2.605600 -0.110297
H -3.198738 -3.041592 -0.158070
H -3.897602 -2.318241 1.317663


