%chk=000005689.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005689

0 1
 O    2.540100       2.576900      0.4505000    
 O    7.433200      -1.522900      0.4593000    
 O   -1.936700      -2.085300      -1.949800    
 N    1.352400      0.2552000     -0.7556000    
 N    4.828500     -0.3757000      0.4818000    
 C    2.807000      0.3416000     -0.7256000    
 C    3.370700     -0.4698000      0.4392000    
 C   0.6391000       1.266600     -0.1810000    
 C    3.204400       1.843400     -0.6156000    
 C   0.5152000     -0.6876000      -1.260100    
 C  -0.7052000      0.9673000     -0.2721000    
 C  -0.7774000     -0.2759000     -0.9708000    
 C    1.176900       2.399300      0.4114000    
 C    5.422100     -0.9099000     -0.7517000    
 C    5.363500      -1.090700       1.648700    
 C    1.006300      -1.893800      -1.957600    
 C    6.943400     -0.8129000     -0.6789000    
 C    6.886000     -0.9883000       1.665100    
 C   -1.608900       1.882000      0.2989000    
 C   0.2828000       3.285800      0.9985000    
 C   -1.960500      -1.009200      -1.327000    
 C   -1.094500       3.031300      0.9349000    
 C   -3.318600     -0.4980000     -0.9714000    
 C   -3.921700     -0.8348000      0.2308000    
 C   -3.914500      0.3177000      -1.911800    
 C   -5.209600     -0.3131000      0.4992000    
 C   -3.306000      -1.666200       1.180600    
 C   -5.180900      0.8310000      -1.647700    
 C   -5.825500      0.5185000     -0.4504000    
 C   -5.843700     -0.6380000       1.709400    
 C   -3.950700      -1.978800       2.377600    
 C   -5.217300      -1.465600       2.641600    
 H    3.138000     -3.1300001E-02  -1.699000    
 H    3.048900      -1.517300      0.3619000    
 H    2.954300     -9.0499997E-02   1.382200    
 H    4.282000       1.968700     -0.4691000    
 H    2.968000       2.357400      -1.558400    
 H    5.127400     -0.3421000      -1.637700    
 H    5.127600      -1.957300     -0.8972000    
 H    5.069800      -2.148000       1.615000    
 H    4.968900     -0.6575000       2.574800    
 H   0.6207000      -2.797500      -1.474100    
 H   0.6704000      -1.892700      -2.999900    
 H    2.095800      -1.979500      -1.966100    
 H    7.389400      -1.266400      -1.569900    
 H    7.281100      0.2297000     -0.6330000    
 H    7.220500      4.8700001E-02   1.790900    
 H    7.289700      -1.569900       2.500000    
 H   -2.682600       1.747900      0.2856000    
 H   0.6428000       4.180300       1.498600    
 H   -1.786400       3.737700       1.388400    
 H   -3.420400      0.5662000      -2.846500    
 H   -2.318700      -2.090000       1.014100    
 H   -5.668000       1.475500      -2.373600    
 H   -6.815000      0.9312000     -0.2650000    
 H   -6.833700     -0.2481000       1.936700    
 H   -3.463800      -2.623300       3.103700    
 H   -5.718600      -1.709400       3.573700    


%chk=000005689-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000005689

0 1
O 2.823248 2.712779 0.277050
O 7.873948 -1.283655 0.209896
O -1.824966 -2.400744 -0.614924
N 1.468617 0.312760 -0.591906
N 5.130488 -0.348290 0.147351
C 2.931506 0.399888 -0.766462
C 3.680263 -0.282307 0.416214
C 0.812341 1.370463 0.045689
C 3.306217 1.901896 -0.876766
C 0.550594 -0.705353 -0.845467
C -0.564524 1.056807 0.206831
C -0.730460 -0.278768 -0.386962
C 1.433634 2.544622 0.501852
C 5.542383 -1.571271 -0.589787
C 5.982997 -0.147580 1.349550
C 0.955253 -1.983795 -1.515979
C 7.027788 -1.474286 -0.978486
C 7.458598 -0.065119 0.925892
C -1.358833 2.005847 0.912489
C 0.643225 3.475015 1.192523
C -1.928894 -1.129973 -0.472299
C -0.741198 3.182822 1.392465
C -3.294690 -0.487327 -0.440271
C -4.412177 -1.097832 0.253127
C -3.499345 0.683500 -1.189283
C -5.715512 -0.463521 0.162392
C -4.290164 -2.285813 1.050714
C -4.787032 1.286718 -1.293305
C -5.875261 0.724066 -0.625207
C -6.830634 -1.034528 0.861669
C -5.394575 -2.814522 1.723647
C -6.677517 -2.189082 1.629506
H 3.224371 -0.089948 -1.714689
H 3.234243 -1.287379 0.599581
H 3.505753 0.323251 1.324462
H 4.401854 1.996372 -0.859336
H 2.888830 2.333977 -1.806738
H 4.931102 -1.676109 -1.506699
H 5.384826 -2.487752 0.031562
H 5.862434 -0.980745 2.084636
H 5.687499 0.795767 1.845005
H 1.265167 -2.744842 -0.774438
H 0.094686 -2.418261 -2.046542
H 1.791748 -1.828967 -2.222701
H 7.379052 -2.409651 -1.444268
H 7.172981 -0.627081 -1.683554
H 7.609054 0.821964 0.273174
H 8.122374 0.002224 1.803221
H -2.423768 1.835039 1.087542
H 1.085667 4.401927 1.569176
H -1.348408 3.912856 1.939191
H -2.652365 1.134728 -1.716238
H -3.320942 -2.785897 1.106180
H -4.912415 2.190223 -1.899391
H -6.869217 1.182638 -0.694335
H -7.808246 -0.543681 0.782798
H -5.279827 -3.722291 2.326388
H -7.533767 -2.619181 2.160764


