%chk=000045777.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045777

2 1
 S  -0.5303000      0.1537000      -1.245800    
 O  -0.5222000      -1.189200      -1.906700    
 N    3.197800      0.1881000      0.4419000    
 N   -4.379100      0.1294000      0.2758000    
 C    2.157800      0.1565000     -0.6169000    
 C    4.603300      0.1851000     -0.1747000    
 C    3.076900      -1.035500       1.360500    
 C   0.7745000      0.1583000      5.7000001E-03
 C    3.058100       1.449100       1.305500    
 C   -3.257000      0.1546000     -0.7519000    
 C   -1.908600      0.1573000     -5.7100002E-02
 C    4.777000       1.424400      -1.025100    
 C    3.211300      -2.295000      0.5331000    
 C   -4.257900      -1.125200       1.128800    
 C   -4.279100       1.359700       1.166200    
 C   -5.722500      0.1286000     -0.4394000    
 H    2.326800     -0.6836000      -1.297900    
 H    2.243200       1.067000      -1.220000    
 H    4.714800     -0.6899000     -0.8188000    
 H    5.337500      0.1479000      0.6375000    
 H    2.136500     -0.9951000       1.916700    
 H    3.891300     -0.9718000       2.092500    
 H   0.6028000       1.049100      0.6154000    
 H   0.5937000     -0.7286000      0.6165000    
 H    2.242900       1.303300       2.020600    
 H    3.988700       1.596200       1.862900    
 H    2.839500       2.310700      0.6688000    
 H   -3.376700     -0.7261000      -1.394800    
 H   -3.390400       1.050500      -1.370500    
 H   -1.761900     -0.7251000      0.5695000    
 H   -1.767000       1.054900      0.5494000    
 H    4.660100       2.361500     -0.4760000    
 H    4.134000       1.440000      -1.908700    
 H    5.803600       1.433400      -1.411800    
 H    4.182900      -2.415800      5.0600000E-02
 H    2.416900      -2.429100     -0.2045000    
 H    3.121800      -3.152900       1.211700    
 H   -3.407800      -1.038300       1.809500    
 H   -5.172300      -1.218100       1.723800    
 H   -4.154000      -1.991300      0.4685000    
 H   -5.189100       1.412100       1.772700    
 H   -3.418800       1.272200       1.834200    
 H   -4.202500       2.247600      0.5317000    
 H   -5.790800       1.035800      -1.046900    
 H   -5.776300     -0.7622000      -1.072200    
 H   -6.518900      0.1118000      0.3106000    


%chk=000045777-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000045777

2 1
S -0.529625 0.986445 -0.886513
O -0.462091 -0.609338 -1.385011
N 3.385998 0.187177 0.461936
N -4.482805 -0.113129 0.216275
C 2.178894 0.683161 -0.359036
C 4.569981 -0.102720 -0.523291
C 3.058451 -1.130503 1.232733
C 0.922981 1.022476 0.457683
C 3.809236 1.237240 1.486296
C -3.195837 0.321477 -0.528970
C -2.108188 0.967007 0.334745
C 5.176115 1.120254 -1.219131
C 2.539588 -2.290562 0.376073
C -4.178980 -1.195161 1.253407
C -5.153658 1.082424 0.894979
C -5.441404 -0.695005 -0.834455
H 1.942349 -0.121888 -1.077943
H 2.526648 1.566778 -0.917581
H 4.175538 -0.817518 -1.263445
H 5.331442 -0.618439 0.087416
H 2.328413 -0.857417 2.014317
H 3.998479 -1.404304 1.742786
H 0.919026 2.027326 0.906698
H 0.634630 0.243357 1.179717
H 3.028521 1.330157 2.256447
H 4.750137 0.915569 1.958519
H 3.958766 2.205586 0.988410
H -2.780164 -0.589274 -1.004726
H -3.526857 1.013213 -1.323486
H -1.797154 0.357754 1.197563
H -2.284360 2.017676 0.609371
H 5.643596 1.834354 -0.522227
H 4.467734 1.656356 -1.872783
H 5.983168 0.750278 -1.876530
H 3.268222 -2.634588 -0.375878
H 1.580631 -2.072481 -0.125378
H 2.366461 -3.145715 1.053722
H -3.560496 -0.774405 2.059468
H -5.129074 -1.554373 1.677090
H -3.652435 -2.026933 0.761023
H -6.100290 0.749155 1.346881
H -4.492865 1.479409 1.679693
H -5.356797 1.858996 0.141644
H -5.677694 0.081007 -1.578164
H -4.958934 -1.552957 -1.326509
H -6.364798 -1.021924 -0.332932


