%chk=000046855.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046855

0 1
 O    4.670100      -1.270700      -1.791100    
 O    5.962000      -2.373500       1.270800    
 O    8.139800      -2.002000      0.7662000    
 O    6.782600       3.162000       1.358100    
 O    6.513000       2.455900     -0.7825000    
 N    5.074500     -0.1853000      0.2180000    
 N   -1.290400      0.1535000     -0.1456000    
 N   -4.357800     -0.5672000     -0.4894000    
 N   -5.296500       2.018200     -0.1852000    
 N   -7.342300       1.206600      0.5341000    
 N   -7.745500      -1.151800      0.6954000    
 N   -6.033500      -2.671900      0.1128000    
 N   -9.416800      0.3867000       1.263500    
 C    6.512800     -0.3002000      0.1853000    
 C    7.175000      0.8581000      0.9364000    
 C    2.804900     -0.4659000     -0.6200000    
 C   9.5299996E-02 -5.5000000E-02 -0.3063000    
 C   -2.197300      0.2302000      -1.248700    
 C    4.264100     -0.6883000     -0.7889000    
 C    2.006100     -0.4044000      -1.743000    
 C    2.294900     -0.3289000      0.6545000    
 C   0.6360000     -0.1965000      -1.584300    
 C   0.9247000     -0.1213000      0.8130000    
 C   -3.596000      0.4937000     -0.7639000    
 C    6.972800      -1.629200      0.7615000    
 C   -5.608100     -0.3159000     -5.6200001E-02
 C    6.788100       2.214100      0.3843000    
 C   -4.045700       1.768600     -0.6185000    
 C   -6.095300      0.9833000      0.1019000    
 C   -6.486500      -1.335000      0.2586000    
 C   -8.104900      0.1318000      0.8091000    
 H    6.822100     -0.2917000     -0.8672000    
 H    6.881600      0.8171000       1.993400    
 H    8.267100      0.7786000      0.8939000    
 H    4.674400      0.3080000       1.008400    
 H   -1.909400       1.026000      -1.947300    
 H   -2.201400     -0.7127000      -1.810200    
 H   -1.637400      0.2426000      0.8035000    
 H    2.412300     -0.5081000      -2.744700    
 H    2.897000     -0.4121000       1.553100    
 H   2.7000001E-02 -0.1527000      -2.482200    
 H   0.5140000     -2.1100000E-02   1.814600    
 H   -3.440700       2.640200     -0.8350000    
 H    6.281800      -3.226600       1.634600    
 H   -5.267400      -2.911100      0.7365000    
 H   -5.818700      -2.925200     -0.8478000    
 H    6.533400       4.043900       1.008100    
 H   -10.02670     -0.3890000       1.482100    
 H   -9.731300       1.341900       1.364000    


%chk=000046855-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046855

0 1
O 4.888125 -0.219467 -1.979234
O 6.236398 -2.607809 0.414236
O 8.443105 -1.892763 0.462358
O 7.158766 3.052419 1.822558
O 7.191654 2.629526 -0.461804
N 5.206327 -0.119163 0.321387
N -1.318635 0.068708 -0.098411
N -4.588812 -0.851379 -0.413611
N -5.299930 1.936408 -0.318511
N -7.495760 1.342748 0.376537
N -8.106030 -1.044022 0.655602
N -6.528726 -2.744180 0.242109
N -9.626580 0.677950 1.050843
C 6.654287 -0.208266 0.186458
C 7.400145 0.756977 1.138820
C 2.912194 -0.075983 -0.574541
C 0.062334 0.010855 -0.272037
C -2.292903 -0.303426 -1.134733
C 4.384708 -0.143976 -0.813843
C 2.050900 -0.426422 -1.645960
C 2.320282 0.334650 0.652945
C 0.654387 -0.396209 -1.506795
C 0.926599 0.380841 0.805011
C -3.691492 0.115621 -0.729963
C 7.224456 -1.625539 0.370105
C -5.843799 -0.434718 -0.054178
C 7.233342 2.201610 0.709381
C -4.073408 1.501199 -0.673531
C -6.234071 0.955023 0.008218
C -6.861349 -1.422157 0.292340
C -8.355631 0.324778 0.678183
H 6.875209 0.074740 -0.864576
H 7.068361 0.641308 2.184842
H 8.479285 0.512078 1.107735
H 4.794302 -0.300324 1.237216
H -2.016719 0.200049 -2.083585
H -2.297142 -1.396284 -1.325725
H -1.678808 0.236701 0.841136
H 2.511720 -0.726520 -2.593003
H 2.942884 0.667474 1.492586
H 0.025725 -0.697045 -2.350057
H 0.491015 0.721150 1.752759
H -3.340086 2.273874 -0.934696
H 6.669537 -3.502794 0.473144
H -5.579747 -2.991272 -0.039632
H -7.221805 -3.451052 0.476957
H 7.092800 3.995386 1.507994
H -10.299224 -0.048411 1.281354
H -9.870391 1.664807 1.083312


