%chk=000178644.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000178644

0 1
 O   -5.700900     -0.7813000     -0.2584000    
 O   -5.416800      -2.638200       2.191500    
 O   -8.324300      0.1838000     -0.3046000    
 O  -0.5801000       3.138500      -2.260100    
 N   -3.662200      0.4267000     -0.3676000    
 N   -1.360000     -0.3576000     -0.3490000    
 N   -3.301700       2.375900      -1.420400    
 N   0.8595000     -0.8860000     -0.4461000    
 N   0.2065000       1.146200      -1.374500    
 N    4.556000       1.879800       1.279300    
 N    6.131000      0.3841000      0.8152000    
 N    2.815000      -2.768500      -1.036500    
 N    6.764100       2.468200       1.831500    
 C   -4.382800     -0.6503000      0.3014000    
 C   -5.800300      -1.269900       2.072000    
 C   -4.560900     -0.4485000       1.799400    
 C   -6.628900      -1.080400      0.8057000    
 C   -7.610800      7.7799998E-02  0.9148000    
 C   -2.337000      0.5090000     -0.6284000    
 C   -4.208600       1.587000     -0.8691000    
 C   -2.126400       1.695500      -1.267900    
 C  -7.9800002E-02  1.7200001E-02 -0.7520000    
 C  -0.7918000       2.078300      -1.683900    
 C    2.229100     -0.6396000     -0.1570000    
 C    3.898600      0.8169000      0.7162000    
 C    4.900000     -0.1054000      0.4338000    
 C    3.183400      -1.606700     -0.4659000    
 C    4.538100      -1.337700     -0.1670000    
 C    2.554300      0.5885000      0.4370000    
 C    5.887400       1.573900       1.316700    
 C    5.511600      -2.302500     -0.4728000    
 C    3.935800       3.100700       1.746100    
 C    5.124500      -3.497100      -1.060500    
 C    3.778500      -3.678300      -1.318700    
 H   -3.851200      -1.585000      8.7099999E-02
 H   -6.315100     -0.9824000       2.993200    
 H   -4.751500      0.6061000       2.031200    
 H   -3.677800     -0.7737000       2.358000    
 H   -7.159600      -1.993900      0.5146000    
 H   -7.102200       1.031700       1.087600    
 H   -8.330300     -8.9400001E-02   1.721600    
 H   -5.265600       1.806300     -0.8012000    
 H   -6.229500      -3.156900       2.319000    
 H   -1.510800      -1.238300      0.1319000    
 H   -7.674100      0.3300000      -1.012900    
 H   0.5960000      -1.865200     -0.3856000    
 H    1.800100       1.321000      0.6997000    
 H    6.562700      -2.130100     -0.2574000    
 H    4.372000       3.940000       1.198000    
 H    2.859000       3.079400       1.573500    
 H    4.129800       3.196600       2.817700    
 H    5.851700      -4.261300      -1.308500    
 H    3.421400      -4.594800      -1.777500    
 H    7.758000       2.266100       1.870700    
 H    6.487900       3.371800       2.201700    


%chk=000178644-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000178644

0 1
O -4.146298 -1.261810 0.528489
O -6.527655 -2.733769 1.878536
O -4.266991 -1.447915 -2.352964
O -0.683086 4.168445 1.497284
N -4.022949 0.873639 1.593103
N -1.705981 0.150829 1.024405
N -3.608936 3.106951 1.903447
N 0.545173 -0.288251 0.540427
N -0.079458 1.946385 1.045199
N 4.970520 2.079304 0.038509
N 6.081049 0.139215 -0.513202
N 1.819013 -2.500976 -0.086508
N 7.357291 2.190932 -0.427825
C -4.675921 -0.436646 1.653051
C -6.496916 -1.747249 0.789857
C -6.204637 -0.396491 1.469197
C -5.289109 -1.946588 -0.155274
C -5.480937 -1.327093 -1.551307
C -2.665654 1.080189 1.375555
C -4.548855 2.156810 1.919945
C -2.409339 2.448887 1.558234
C -0.389471 0.665486 0.877150
C -1.038458 2.963653 1.378499
C 1.923558 -0.118191 0.289179
C 4.005746 1.049302 0.061810
C 4.718720 -0.134454 -0.282168
C 2.599214 -1.356343 -0.054796
C 4.016386 -1.375826 -0.346703
C 2.622061 1.096340 0.351800
C 6.187060 1.470601 -0.310870
C 4.603841 -2.634098 -0.677134
C 4.754676 3.498617 0.324193
C 3.802894 -3.782093 -0.705913
C 2.410730 -3.670495 -0.402958
H -4.392014 -0.957335 2.586643
H -7.457181 -1.741382 0.235637
H -6.496363 0.439589 0.811460
H -6.745800 -0.323794 2.424450
H -4.994938 -3.007241 -0.258694
H -5.800347 -0.266585 -1.463175
H -6.250947 -1.886641 -2.110820
H -5.596804 2.306397 2.166139
H -6.634073 -3.646351 1.508934
H -1.977612 -0.804484 0.772298
H -3.535994 -0.975326 -1.877411
H 0.291202 -1.288327 0.440194
H 2.070292 2.001567 0.618843
H 5.674148 -2.672829 -0.902277
H 5.026078 4.127151 -0.544860
H 3.689210 3.667442 0.541228
H 5.336137 3.823332 1.207652
H 4.223407 -4.760802 -0.955966
H 1.765535 -4.556446 -0.419482
H 8.197544 1.681805 -0.684361
H 7.402237 3.190962 -0.264073


