%chk=000052748.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052748

0 1
 S  -0.1166000      0.6237000      -2.517400    
 O   -4.378200     -0.1772000       1.537900    
 N    1.078600      -1.214500     -9.0300001E-02
 N    2.163600      -3.746200     -0.7464000    
 C    1.437700      -3.225900      0.4089000    
 C   0.2066000      -2.412200     -1.4200000E-02
 C    1.998500      -1.873000      0.8693000    
 C   0.4248000     -4.8400000E-02  0.5240000    
 C    1.306900       1.196600      0.4561000    
 C   -1.017200      9.3000002E-02  5.9500001E-02
 C    1.368300       2.128600     -0.6037000    
 C   -1.366500      0.3171000      -1.283600    
 C    2.193000       1.367900       1.550500    
 C   -2.053300     -6.8000004E-02  0.9983000    
 C   0.4857000       2.176800      -1.831300    
 C    3.319800      -4.522700     -0.3244000    
 C    2.280400       3.207600     -0.4971000    
 C   -2.713800      0.3510000      -1.670600    
 C   -3.393100     -2.1400001E-02  0.6102000    
 C    3.091000       2.430700       1.621700    
 C    3.133100       3.356200      0.5946000    
 C   -3.722700      0.1816000     -0.7250000    
 C   -5.726500     -0.1212000       1.073000    
 H    1.243500      -3.960200       1.197700    
 H  -0.2661000      -2.704500     -0.9580000    
 H  -0.5582000      -2.424900      0.7737000    
 H    1.812200      -1.696700       1.937200    
 H    3.060800      -1.684800      0.6816000    
 H   0.3148000     -0.2480000       1.601300    
 H    2.458600      -3.033100      -1.412900    
 H    2.185400      0.6626000       2.379600    
 H   -1.820800     -0.2441000       2.046800    
 H  -0.3634000       2.840200      -1.625600    
 H    1.047700       2.639800      -2.651400    
 H    3.821000      -4.937500      -1.204600    
 H    3.023200      -5.364600      0.3097000    
 H    4.046000      -3.908500      0.2173000    
 H    2.327200       3.958300      -1.284900    
 H   -2.991200      0.5245000      -2.708100    
 H    3.749800       2.531900       2.478700    
 H    3.822000       4.194000      0.6387000    
 H   -4.740400      0.2264000      -1.097200    
 H   -5.944900     -0.9359000      0.3743000    
 H   -5.966300      0.8614000      0.6527000    
 H   -6.374800     -0.2639000       1.943800    


%chk=000052748-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000052748

0 1
S 0.002706 0.320630 -2.466350
O -4.596062 0.075945 1.477440
N 0.890823 -1.200658 0.239527
N 2.049300 -3.762445 -0.792700
C 1.650314 -3.181444 0.489656
C 0.227513 -2.537121 0.435456
C 2.178093 -1.718416 0.819400
C 0.248948 0.028316 0.767721
C 1.239134 1.203774 0.648585
C -1.147199 0.153665 0.140498
C 1.506239 1.968443 -0.528515
C -1.380820 0.173791 -1.265670
C 2.012287 1.465937 1.811019
C -2.262901 0.129530 1.003381
C 0.674409 1.962094 -1.802263
C 3.433751 -4.265436 -0.852204
C 2.563791 2.918793 -0.497707
C -2.699295 0.125742 -1.763601
C -3.587113 0.095847 0.501244
C 3.042731 2.428452 1.836036
C 3.331227 3.155025 0.661735
C -3.813715 0.072766 -0.895154
C -5.983336 0.026734 1.010824
H 1.816778 -3.922138 1.289460
H -0.431706 -2.859775 -0.388256
H -0.314733 -2.629036 1.405968
H 2.277816 -1.555008 1.918975
H 3.092980 -1.369934 0.308845
H 0.067494 -0.090137 1.869789
H 1.825631 -3.121720 -1.566966
H 1.796268 0.892957 2.721349
H -2.122545 0.117471 2.089751
H -0.217473 2.602011 -1.674184
H 1.265473 2.375365 -2.637493
H 3.633138 -4.681487 -1.855615
H 3.559060 -5.086529 -0.121131
H 4.218889 -3.500671 -0.634511
H 2.777292 3.496621 -1.406030
H -2.857472 0.148865 -2.846833
H 3.613722 2.601079 2.754786
H 4.136313 3.898017 0.646820
H -4.823747 0.033046 -1.313078
H -6.178007 -0.890799 0.421725
H -6.235627 0.917775 0.403267
H -6.594172 0.016562 1.925405


