%chk=000046142.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046142

0 1
 O    8.098700      0.6967000      0.3042000    
 O    1.786100     -0.6149000     -0.1335000    
 O   -5.904900     -7.1400002E-02  0.5035000    
 O   0.4556000       1.224900      0.1391000    
 N    5.377900      0.1791000     -0.3522000    
 N  -0.4311000     -0.9375000      5.2999998E-03
 C    6.477700     -0.5344000      -1.016200    
 C    5.779600      0.5717000       1.005700    
 C    4.170700     -0.6440000     -0.3186000    
 C    7.729300      0.3386000      -1.028000    
 C    7.047100       1.419500      0.9456000    
 C    2.934300      0.2232000     -0.1434000    
 C   -1.824100     -0.7330000      0.1305000    
 C   0.5724000      1.1700000E-02  1.7600000E-02
 C   -2.710900      -1.809300      9.7999997E-02
 C   -4.566900     -0.2886000      0.3812000    
 C   -4.082200      -1.587100      0.2235000    
 C   -2.308500      0.5656000      0.2887000    
 C   -3.680000      0.7878000      0.4139000    
 C   -6.407900       1.172400      1.8100001E-02
 C   -2.219900      -3.210800     -6.9100000E-02
 C   -7.847000      0.9780000     -0.4343000    
 C   -8.446000       2.261900     -0.9796000    
 H    6.691400      -1.474500     -0.4910000    
 H    6.207700     -0.7758000      -2.050800    
 H    5.000400       1.161700       1.498200    
 H    5.969700     -0.3186000       1.619500    
 H    4.216700      -1.423600      0.4533000    
 H    4.049300      -1.183700      -1.268000    
 H    7.583100       1.247700      -1.624200    
 H    8.565400     -0.2146000      -1.467500    
 H    7.381500       1.662400       1.959300    
 H    6.877100       2.365300      0.4168000    
 H    2.967200      0.7761000      0.8012000    
 H    2.853600      0.9380000     -0.9718000    
 H  -0.1204000      -1.898000     -0.1079000    
 H   -4.783000      -2.418100      0.1996000    
 H   -1.688600       1.449700      0.3308000    
 H   -4.014400       1.810200      0.5633000    
 H   -6.362700       1.914700      0.8234000    
 H   -5.829800       1.531800     -0.8433000    
 H   -3.044500      -3.932300     -7.3600002E-02
 H   -1.554800      -3.486600      0.7560000    
 H   -1.689300      -3.321900      -1.020500    
 H   -8.450200      0.6125000      0.4054000    
 H   -7.889800      0.1936000      -1.199600    
 H   -9.481000       2.094200      -1.293300    
 H   -7.882800       2.621100      -1.846900    
 H   -8.445200       3.049200     -0.2190000    


%chk=000046142-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046142

0 1
O 8.281872 0.728789 0.483158
O 1.858981 -0.616709 -0.228769
O -6.005683 -0.178994 -0.165302
O 0.541574 1.339084 -0.238653
N 5.538886 0.041330 -0.188577
N -0.386585 -0.848337 -0.193630
C 6.682927 -0.749888 -0.711190
C 5.886276 0.636281 1.129525
C 4.266265 -0.716407 -0.169935
C 7.927359 0.146342 -0.822102
C 7.144728 1.509682 0.997747
C 3.071009 0.238611 -0.283582
C -1.793410 -0.611459 -0.183711
C 0.630855 0.085625 -0.221817
C -2.657254 -1.753010 -0.143629
C -4.601513 -0.240172 -0.172144
C -4.049466 -1.544096 -0.138911
C -2.342305 0.692145 -0.214930
C -3.741041 0.881770 -0.209131
C -6.631646 1.154659 -0.199813
C -2.094849 -3.164622 -0.106614
C -8.147071 0.940262 -0.188409
C -8.914541 2.280152 -0.213833
H 6.920454 -1.621494 -0.050106
H 6.422594 -1.140061 -1.713257
H 5.048121 1.261785 1.487812
H 6.072171 -0.160291 1.894136
H 4.153820 -1.345316 0.746401
H 4.250127 -1.400785 -1.037770
H 7.732400 0.959562 -1.554213
H 8.810281 -0.434441 -1.136366
H 7.468738 1.890282 1.980420
H 6.936135 2.362111 0.315918
H 3.029237 0.972166 0.541145
H 3.093535 0.790023 -1.239403
H -0.071295 -1.819643 -0.182342
H -4.735970 -2.396525 -0.109227
H -1.670569 1.552644 -0.243864
H -4.134604 1.901748 -0.234138
H -6.307340 1.743307 0.684678
H -6.313552 1.693526 -1.117613
H -2.908448 -3.907148 -0.075219
H -1.462726 -3.337417 0.787663
H -1.482064 -3.392848 -1.002074
H -8.417104 0.360786 0.714125
H -8.425691 0.321908 -1.062025
H -10.005038 2.106366 -0.207432
H -8.673474 2.866547 -1.120549
H -8.668508 2.902769 0.666954


