%chk=000047102.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047102

0 1
 O   0.6547000     -0.5119000     -2.4999999E-03
 O  -0.5370000      -2.478200     -0.1688000    
 N    5.477600      5.1000002E-03  0.1156000    
 N   -1.630200     -0.4586000     -1.8300001E-02
 C    4.392000     -0.9620000      8.7000001E-03
 C    3.043500     -0.2496000      3.8300000E-02
 C   -2.938700     -0.9675000     -7.0699997E-02
 C   -1.707900      0.9413000      9.2100002E-02
 C   -3.828500      0.1055000      6.0999999E-03
 C   -3.061900       1.296800      0.1079000    
 C    5.431700      0.9569000     -0.9958000    
 C    6.773400     -0.6756000      0.1475000    
 C    1.887800      -1.237200     -4.9899999E-02
 C  -0.4677000      -1.263500     -7.1599998E-02
 C   -3.426500      -2.287500     -0.1802000    
 C  -0.7196000       1.946600      0.1816000    
 C   -5.220600     -0.1391000     -2.6300000E-02
 C   -3.428000       2.658700      0.2127000    
 C    6.517700       2.010800     -0.8614000    
 C    6.843400      -1.669300       1.294500    
 C   -4.807600      -2.506400     -0.2103000    
 C   -1.105800       3.287600      0.2849000    
 C   -5.697000      -1.445600     -0.1344000    
 C   -2.444700       3.642700      0.3004000    
 H    4.386700      -1.651700      0.8589000    
 H    4.480100      -1.564200     -0.9051000    
 H    2.940200      0.3545000      0.9488000    
 H    2.904400      0.4349000     -0.8040000    
 H    5.513000      0.4583000      -1.969800    
 H    4.502400       1.531600     -0.9929000    
 H    6.990100      -1.189100     -0.7977000    
 H    7.580800      4.1400000E-02  0.3280000    
 H    1.924900      -1.937600      0.7927000    
 H    1.941200      -1.799300     -0.9897000    
 H   -2.765900      -3.144700     -0.2421000    
 H   0.3411000       1.725700      0.1741000    
 H   -5.926600      0.6853000      3.2499999E-02
 H   -4.475900       2.947300      0.2259000    
 H    6.322200       2.831300      -1.561300    
 H    7.510500       1.622800      -1.109000    
 H    6.544100       2.441500      0.1455000    
 H    6.493900      -1.231600       2.235900    
 H    6.277900      -2.584300       1.092200    
 H    7.884200      -1.977500       1.447300    
 H   -5.185900      -3.521900     -0.2944000    
 H  -0.3430000       4.058900      0.3536000    
 H   -6.767100      -1.630100     -0.1590000    
 H   -2.730300       4.687500      0.3810000    


%chk=000047102-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047102

0 1
O 0.641650 -0.533684 -0.036030
O -0.564956 -2.478093 -0.505733
N 5.564077 -0.121769 -0.173408
N -1.669887 -0.449665 -0.047936
C 4.420924 -1.069130 -0.216026
C 3.061485 -0.346897 -0.066398
C -3.011604 -0.946518 -0.200143
C -1.743181 0.947619 0.291288
C -3.919477 0.130718 0.040722
C -3.126007 1.317066 0.349315
C 5.782232 0.561575 -1.478858
C 6.807107 -0.741823 0.363041
C 1.896609 -1.328502 -0.197393
C -0.535910 -1.255824 -0.219624
C -3.462899 -2.240634 -0.528222
C -0.723696 1.886838 0.547140
C -5.311702 -0.088931 -0.047820
C -3.492409 2.643261 0.666508
C 6.488011 1.923493 -1.336029
C 6.776087 -0.924988 1.892442
C -4.860659 -2.438561 -0.612152
C -1.111677 3.209324 0.863563
C -5.777418 -1.380259 -0.375946
C -2.477836 3.589319 0.923776
H 4.532643 -1.786869 0.617753
H 4.424215 -1.677364 -1.157787
H 3.032075 0.153640 0.917813
H 2.958551 0.440234 -0.836645
H 6.354401 -0.090931 -2.187126
H 4.792675 0.728870 -1.942863
H 7.021766 -1.722648 -0.133863
H 7.649862 -0.073732 0.109571
H 1.913619 -2.111155 0.583634
H 1.871544 -1.825302 -1.184728
H -2.757341 -3.052334 -0.708670
H 0.326756 1.601829 0.502632
H -6.017916 0.728332 0.134679
H -4.548138 2.931773 0.712411
H 6.594984 2.408065 -2.324566
H 7.499847 1.823265 -0.903262
H 5.901534 2.586568 -0.676739
H 6.617577 0.049194 2.386511
H 5.966066 -1.604878 2.214047
H 7.731159 -1.353960 2.249205
H -5.240428 -3.434519 -0.865558
H -0.334459 3.954548 1.066482
H -6.853673 -1.570194 -0.449380
H -2.743085 4.622634 1.171870


