%chk=000086228.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000086228

0 1
 I   -3.309800       3.982600     -0.2866000    
 O   0.2614000     -0.7867000      -1.712900    
 O   -2.213100      -2.152400      0.1046000    
 O  -0.5898000       2.260300     -0.7294000    
 O   -4.737900      -1.136300      0.5754000    
 N    4.513300     -0.3404000      0.1582000    
 N   0.7659000     -0.5688000      0.5385000    
 C    3.106600      8.3899997E-02  0.1804000    
 C    3.086200       1.120300       1.305900    
 C    4.513100       1.651500       1.389700    
 C    5.282900      0.8958000      0.3193000    
 C    2.134100      -1.058300      0.4462000    
 C    4.884700      -1.045600      -1.062400    
 C    6.364400      -1.390400      -1.068900    
 C  -5.5000000E-02 -0.4776000     -0.5671000    
 C   -1.413500      6.6200003E-02 -0.3109000    
 C   -2.432100     -0.8088000      1.4900000E-02
 C   -1.623700       1.428600     -0.4062000    
 C   -3.709500     -0.3022000      0.2546000    
 C   -2.901000       1.935300     -0.1666000    
 C   -3.943800       1.069900      0.1638000    
 C   -2.474500      -2.767000       1.363700    
 C   -5.508500      -1.659700     -0.5044000    
 H    2.842800      0.5902000     -0.7596000    
 H    2.377300       1.927100       1.089300    
 H    2.806100      0.6818000       2.271400    
 H    4.926300       1.446000       2.384300    
 H    4.553600       2.733200       1.226500    
 H    6.311600      0.7180000      0.6485000    
 H    5.304300       1.487200     -0.6053000    
 H    2.357700      -1.560700       1.394200    
 H    2.179200      -1.809500     -0.3492000    
 H    4.323900      -1.984400      -1.130000    
 H    4.645300     -0.4602000      -1.959000    
 H   0.4199000     -0.2787000       1.448700    
 H    6.997800     -0.5053000      -1.185100    
 H    6.658500      -1.914700     -0.1531000    
 H    6.584500      -2.053600      -1.912600    
 H   -4.945500       1.448600      0.3543000    
 H   0.2361000       1.764000     -0.8440000    
 H   -3.468800      -3.222000       1.360200    
 H   -1.739200      -3.564400       1.507400    
 H   -2.379600      -2.062900       2.197800    
 H   -4.877300      -2.243000      -1.182200    
 H   -6.276800      -2.317800     -8.9299999E-02
 H   -5.999900     -0.8493000      -1.052200    


%chk=000086228-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000086228

0 1
I -4.377394 2.605919 -3.372574
O 0.672095 0.578226 -2.074671
O -1.680613 -1.116407 1.064114
O -1.358499 1.635809 -2.992596
O -4.498754 -0.598002 1.113160
N 4.375938 -0.361858 0.039385
N 0.623749 -0.886263 -0.282363
C 2.940607 -0.111354 0.368991
C 2.854486 -0.201792 1.922383
C 4.190351 -0.870660 2.345408
C 5.175915 -0.333010 1.288554
C 2.066868 -1.163623 -0.372818
C 4.904179 0.418307 -1.099758
C 6.242860 -0.130961 -1.625803
C 0.001317 -0.014364 -1.125034
C -1.466899 0.237066 -0.979814
C -2.278889 -0.296249 0.066152
C -2.086492 1.078965 -1.981432
C -3.673465 -0.058555 0.094335
C -3.484654 1.338981 -1.902166
C -4.265691 0.770520 -0.885496
C -1.804809 -0.604630 2.458314
C -4.747426 -2.053518 0.974695
H 2.614146 0.893126 0.019197
H 2.787101 0.811633 2.358889
H 1.966275 -0.766240 2.262032
H 4.120806 -1.970823 2.264460
H 4.491153 -0.617034 3.376344
H 6.082048 -0.957720 1.194844
H 5.502817 0.705045 1.555743
H 2.262940 -2.164832 0.049786
H 2.357039 -1.171334 -1.437219
H 4.152753 0.384325 -1.910947
H 5.028094 1.498601 -0.825370
H 0.029480 -1.314145 0.442792
H 7.041783 -0.056094 -0.865917
H 6.135611 -1.192851 -1.909658
H 6.569752 0.440553 -2.513628
H -5.342053 0.952601 -0.824933
H -0.355765 1.333116 -2.838881
H -2.867828 -0.465610 2.712335
H -1.347232 -1.378284 3.093494
H -1.254983 0.349507 2.554502
H -3.798796 -2.619349 1.022959
H -5.398616 -2.323089 1.820078
H -5.263104 -2.263849 0.018932


