%chk=000046558.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046558

1 1
 O   -2.803500     -0.1908000     -0.8532000    
 O   -2.796600      0.9405000       1.178100    
 N    3.963800      0.9422000      9.6500002E-02
 N   -4.417400       1.382100     -0.4221000    
 C    2.605600      0.3864000      0.4997000    
 C    2.064600     -0.5297000     -0.5928000    
 C    4.488000       1.850600       1.199400    
 C    4.938000     -0.2069000     -0.1200000    
 C    3.823900       1.738600      -1.192800    
 C   0.6891000      -1.075300     -0.2980000    
 C  -0.4270000     -0.3686000     -0.7183000    
 C   0.5655000      -2.273900      0.3873000    
 C   -1.698600     -0.8734000     -0.4462000    
 C  -0.7059000      -2.778700      0.6592000    
 C   -1.838000      -2.078500      0.2423000    
 C   -3.301600      0.7421000      7.6899998E-02
 C   -5.149600       2.393400      0.3040000    
 H    1.937100       1.238200      0.6755000    
 H    2.731500     -0.1524000       1.446900    
 H    1.998800     -2.2900000E-02  -1.560900    
 H    2.721100      -1.391900     -0.7550000    
 H    4.580200       1.261900       2.117000    
 H    5.464600       2.240900      0.8978000    
 H    3.776700       2.670100       1.338800    
 H    4.689900     -0.7442000      -1.038500    
 H    5.942000      0.2173000     -0.2245000    
 H    4.901800     -0.8678000      0.7511000    
 H    3.679700       1.065300      -2.040900    
 H    2.987500       2.435800      -1.087800    
 H    4.754200       2.295000      -1.347600    
 H  -0.3219000      0.5716000      -1.253300    
 H    1.440900      -2.825500      0.7183000    
 H  -0.8146000      -3.716600       1.195800    
 H   -2.825600      -2.477700      0.4569000    
 H   -4.741600       1.128200      -1.350200    
 H   -6.177800       2.045600      0.4297000    
 H   -5.148400       3.309200     -0.2920000    
 H   -4.701200       2.586200       1.281300    


%chk=000046558-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046558

1 1
O -2.896771 -0.372543 -0.066909
O -1.938596 1.815036 0.112631
N 3.764463 1.011916 0.145404
N -4.253003 1.431343 -0.079087
C 2.473200 0.169092 0.373653
C 2.063881 -0.781219 -0.771758
C 4.011215 1.837008 1.409368
C 4.965714 0.105329 -0.102631
C 3.583032 1.962256 -1.035939
C 0.713359 -1.394399 -0.395715
C -0.438173 -0.570910 -0.446008
C 0.610166 -2.735765 0.039647
C -1.682124 -1.094324 -0.032389
C -0.650126 -3.252611 0.424806
C -1.797932 -2.436035 0.399743
C -2.940629 1.065653 -0.000762
C -4.685157 2.834069 -0.038559
H 1.668761 0.900468 0.564137
H 2.644308 -0.405621 1.301210
H 1.964960 -0.229444 -1.724868
H 2.811215 -1.581601 -0.911282
H 4.153900 1.155799 2.261910
H 4.911724 2.454761 1.269898
H 3.138730 2.482475 1.592283
H 4.819056 -0.447619 -1.040906
H 5.872677 0.725153 -0.176233
H 5.061598 -0.600738 0.736378
H 3.468813 1.381980 -1.961938
H 2.684828 2.575565 -0.866693
H 4.470914 2.608604 -1.112423
H -0.377769 0.464214 -0.790391
H 1.496656 -3.380009 0.067287
H -0.737390 -4.294055 0.749869
H -2.777592 -2.816405 0.702326
H -4.944096 0.683420 -0.156388
H -5.344360 3.018098 0.828095
H -5.222529 3.107109 -0.963930
H -3.791724 3.470346 0.054563


