%chk=000005045.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005045

0 1
 O    4.169600     -0.5749000      0.2856000    
 O   -4.318800      -1.550000      -1.511700    
 O   -4.308600       2.434700       1.651100    
 O    2.843000      -1.131500       2.075900    
 N    2.668600      -2.225300      3.7400000E-02
 N   -3.933000      0.1643000      4.3200001E-02
 C   0.2533000      -2.581400      0.1053000    
 C    1.614300      -3.149600      0.3861000    
 C   -2.267500      -1.531600     -0.4150000    
 C  -0.4076000      -1.859200       1.091900    
 C  -0.3326000      -2.784300      -1.138600    
 C   -1.672600      -1.332400      0.8309000    
 C   -1.597500      -2.257500      -1.399700    
 C   -3.585700     -0.9806000     -0.6873000    
 C   -5.143900      0.8985000      8.7000001E-03
 C    5.845800       1.126200      0.2472000    
 C    4.806200      0.4335000       1.078400    
 C    3.192100      -1.296100      0.9116000    
 C   -5.298700       2.014900      0.8134000    
 C   -6.153100      0.4750000     -0.8406000    
 C    7.148100      0.6394000      0.2272000    
 C    5.497700       2.249000     -0.4954000    
 C   -6.496700       2.728200      0.7679000    
 C   -7.351000       1.188300     -0.8859000    
 C   -7.522800       2.314800     -8.1799999E-02
 C    8.114700       1.283700     -0.5452000    
 C    6.464100       2.893200      -1.267900    
 C    7.772600       2.410500      -1.292700    
 H    1.704400      -3.420000       1.445100    
 H    1.776400      -4.067200     -0.1908000    
 H   4.0500000E-02  -1.706800       2.069700    
 H   0.1817000      -3.345700      -1.913700    
 H   -2.170300     -0.8083000       1.641300    
 H   -2.040700      -2.419300      -2.379000    
 H    3.036600      -2.251200     -0.9088000    
 H   -3.237300      0.5712000      0.6625000    
 H    4.058200       1.155500       1.429000    
 H    5.270300     -2.6799999E-02   1.959600    
 H   -6.103300     -0.3824000      -1.493900    
 H    7.425000     -0.2387000      0.8040000    
 H    4.481100       2.632200     -0.4850000    
 H   -6.644600       3.607700       1.388900    
 H   -8.151000      0.8677000      -1.547100    
 H    9.133400      0.9076000     -0.5650000    
 H    6.197700       3.770200      -1.850600    
 H   -8.455600       2.870100     -0.1172000    
 H    8.525000       2.912000      -1.894400    
 H   -4.609500       3.228300       2.126200    


%chk=000005045-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000005045

0 1
O 4.053329 1.226414 0.091723
O -4.670736 -2.127965 -1.098398
O -5.109881 2.335809 0.976317
O 3.828249 -0.717943 1.421325
N 2.604876 -0.395403 -0.559899
N -4.563898 -0.018090 -0.082455
C 0.360246 -1.499546 -0.537365
C 1.876349 -1.669031 -0.513989
C -2.483189 -1.236044 -0.541312
C -0.276500 -0.534571 0.283328
C -0.443016 -2.334292 -1.352984
C -1.679443 -0.403187 0.284062
C -1.846101 -2.209591 -1.350667
C -3.989668 -1.177307 -0.597722
C -5.939646 0.292490 0.043280
C 6.510812 1.245506 0.534892
C 5.147254 1.704549 1.005509
C 3.520276 -0.038989 0.404696
C -6.240660 1.562929 0.616696
C -7.011158 -0.548787 -0.347819
C 7.026617 -0.010135 0.950139
C 7.288942 2.062340 -0.324316
C -7.567361 1.989620 0.800823
C -8.345297 -0.120075 -0.161286
C -8.629730 1.140372 0.408636
C 8.296558 -0.440665 0.506883
C 8.559882 1.632810 -0.767671
C 9.066194 0.379212 -0.351965
H 2.196352 -2.167512 0.420687
H 2.190337 -2.319717 -1.353735
H 0.333550 0.107662 0.928388
H 0.033312 -3.086576 -1.993693
H -2.132078 0.329230 0.963693
H -2.478614 -2.856918 -1.966490
H 2.458288 0.248310 -1.338472
H -3.944801 0.733789 0.232897
H 5.043031 2.800027 0.959594
H 4.921801 1.335036 2.020683
H -6.779007 -1.518322 -0.791360
H 6.419610 -0.644606 1.605786
H 6.896681 3.034836 -0.647187
H -7.774991 2.971558 1.245184
H -9.164337 -0.779339 -0.466810
H 8.687179 -1.411412 0.832086
H 9.154148 2.272247 -1.430032
H -9.665206 1.466847 0.549156
H 10.052978 0.045429 -0.692544
H -5.373534 3.204900 1.362508


