%chk=000063685.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000063685

0 1
 S   -3.619700      -2.564500       1.367100    
 S  -0.8676000      -1.279700       1.161500    
 O   -5.308500      -1.187900     -0.8354000    
 O    1.541600     -0.9633000       2.023700    
 N   -4.096900       1.999800      0.5520000    
 N    1.343700      -1.170600     -0.3154000    
 N    3.170200     -0.5715000      -1.700600    
 N  -0.5161000      -2.613400     -0.9980000    
 N   -1.780100      -2.954900     -0.5496000    
 C   -4.425800     -0.3519000     -8.8699996E-02
 C   -4.971000       1.078400     -0.1379000    
 C   -4.276200     -0.8750000       1.342900    
 C   -2.780400       2.228000      0.1875000    
 C    3.364900     -0.3097000      0.7269000    
 C    3.904000     -0.2262000     -0.5589000    
 C    1.953200     -0.9999000      -1.556500    
 C    1.988600     -0.8273000      0.8876000    
 C   6.1799999E-02  -1.750700     -0.1970000    
 C   -2.321800       1.906300      -1.104000    
 C   -1.864600       2.788100       1.098400    
 C    4.119600      6.5200001E-02   1.844700    
 C    5.214500      0.2407000     -0.7135000    
 C   -2.086700      -2.330000      0.5672000    
 C  -0.1044000       2.692000     -0.5539000    
 C    1.184800      -1.258100      -2.836400    
 C  -0.9958000       2.136100      -1.471300    
 C  -0.5388000       3.017900      0.7311000    
 C    5.423200      0.5294000       1.675200    
 C    5.971000      0.6162000      0.3974000    
 C    1.313400       2.936800     -0.9461000    
 H   -3.464600     -0.3994000     -0.6044000    
 H   -5.146800       1.399500      -1.171900    
 H   -5.960400       1.105500      0.3360000    
 H   -3.639100     -0.2296000       1.954300    
 H   -5.259700     -0.9175000       1.823700    
 H   -4.381900       2.308400       1.475500    
 H   -2.985500       1.495700      -1.860000    
 H   -2.186100       3.046900       2.104900    
 H    3.712300      1.6000000E-03   2.849800    
 H    5.654000      0.3184000      -1.705200    
 H   -5.339200     -0.8462000      -1.745400    
 H    1.713000     -0.8216000      -3.689900    
 H   0.1876000     -0.8133000      -2.787600    
 H    1.102500      -2.336000      -3.001300    
 H  -0.6711000       1.882900      -2.477100    
 H   0.1473000       3.451200       1.453900    
 H    6.012200      0.8218000       2.539600    
 H    6.986500      0.9779000      0.2650000    
 H    1.446500       3.982000      -1.242300    
 H    1.991400       2.715200     -0.1150000    
 H    1.612900       2.298000      -1.783800    


%chk=000063685-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000063685

0 1
S -3.919345 -2.986785 0.644154
S -1.272840 -1.209335 1.034271
O -5.982714 -0.683110 -0.678661
O 1.665260 -1.607595 2.420330
N -3.467512 1.687867 0.877855
N 1.411019 -1.261045 0.105377
N 3.049346 -0.086075 -1.211513
N -0.095743 -3.058817 -0.504766
N -1.436689 -3.458282 -0.418176
C -4.699942 -0.309949 -0.061594
C -4.747839 1.185379 0.391306
C -4.530527 -1.255261 1.129659
C -2.387795 2.054183 0.055861
C 3.442258 -0.461811 1.214614
C 3.852632 0.040206 -0.060776
C 1.889345 -0.708824 -1.125712
C 2.147297 -1.145356 1.350803
C 0.162079 -1.929654 0.150209
C -2.456326 2.010184 -1.364812
C -1.165886 2.484353 0.652826
C 4.279501 -0.304770 2.349923
C 5.107832 0.696745 -0.176055
C -2.184017 -2.638521 0.329060
C -0.115559 2.793331 -1.562051
C 1.011163 -0.836426 -2.341908
C -1.337312 2.378811 -2.146104
C -0.061682 2.841345 -0.142084
C 5.518425 0.344489 2.221305
C 5.930413 0.844863 0.953759
C 1.096020 3.152904 -2.405203
H -3.859569 -0.435368 -0.774485
H -5.109335 1.791515 -0.464812
H -5.506888 1.287692 1.188369
H -3.840416 -0.847871 1.886173
H -5.514978 -1.440912 1.591911
H -3.356472 1.831221 1.880145
H -3.377945 1.702550 -1.870451
H -1.086595 2.531352 1.746888
H 3.933597 -0.702912 3.309334
H 5.404373 1.072337 -1.159816
H -6.003469 -0.397061 -1.625256
H 1.511899 -0.321444 -3.173477
H 0.022985 -0.370534 -2.170217
H 0.843134 -1.893595 -2.608549
H -1.421633 2.341031 -3.239638
H 0.865140 3.163506 0.349458
H 6.169097 0.464832 3.093594
H 6.898190 1.349280 0.858335
H 1.531743 4.121159 -2.095610
H 1.894671 2.390929 -2.309996
H 0.833512 3.230950 -3.474995


