%chk=000048568.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000048568

0 1
 S   -2.244700     -0.5182000      0.3436000    
 O   0.1164000     -0.2368000       2.202600    
 O    1.879300     -0.4606000      -2.143900    
 O    2.130300       3.418400      0.2949000    
 N    1.035100       1.616300       1.210400    
 N    1.915200       1.504800     -0.9610000    
 C   0.4386000     -0.3007000     -0.1999000    
 C   0.5398000      -1.828300     -8.0200002E-02
 C  -0.9381000      7.4000001E-02 -0.7774000    
 C    1.884600      -2.296500      0.4846000    
 C   0.5264000      0.3262000       1.188000    
 C    1.488500      0.2042000      -1.184700    
 C   -1.128600     -0.5224000      -2.162100    
 C    3.072300      -1.828700     -0.3576000    
 C    2.034800      -1.785400       1.919500    
 C    1.707700       2.266400      0.1826000    
 C   -3.673600      6.4099997E-02 -0.5962000    
 C   -4.938900     -0.2961000      0.1136000    
 C   -5.845000      0.5992000      0.5232000    
 H  -0.2379000      -2.262400      0.5580000    
 H   0.4304000      -2.313300      -1.057800    
 H   -1.029200       1.165400     -0.8462000    
 H    1.883000      -3.393900      0.5041000    
 H   -1.274300      -1.607400      -2.158800    
 H   -2.001700     -8.4799998E-02  -2.657900    
 H  -0.3184000     -0.2912000      -2.855800    
 H    3.357600     -0.7831000     -0.2340000    
 H    3.008500      -2.164700      -1.395300    
 H    3.956900      -2.362300      2.2800000E-02
 H    2.388100     -0.7582000       2.024400    
 H    2.870000      -2.353700       2.358800    
 H    1.195900      -2.066100       2.561600    
 H   0.9805000       2.110300       2.096700    
 H    2.509200       1.916600      -1.675300    
 H   -3.594900       1.144700     -0.7531000    
 H   -3.721300     -0.4306000      -1.569300    
 H   -5.145200      -1.350700      0.2815000    
 H   -6.751700      0.2742000       1.021700    
 H   -5.700700       1.663100      0.3714000    


%chk=000048568-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000048568

0 1
S -2.110143 0.072700 0.790525
O 0.738824 0.223636 2.102087
O 1.581264 -0.616642 -2.538299
O 2.211144 3.604067 -0.709003
N 1.312130 1.924799 0.651675
N 1.814627 1.482607 -1.609751
C 0.537946 -0.253827 -0.319643
C 0.664352 -1.779407 -0.036120
C -0.961111 0.126998 -0.751665
C 2.007423 -2.364455 0.541253
C 0.877019 0.604894 0.916349
C 1.372000 0.146777 -1.561004
C -1.527392 -0.754375 -1.878641
C 3.277638 -1.510360 0.301392
C 1.877836 -2.743201 2.039352
C 1.795939 2.427744 -0.565333
C -3.660568 0.915593 0.030724
C -4.755789 -0.070303 -0.268389
C -5.970973 -0.063494 0.336691
H -0.159528 -2.053389 0.648282
H 0.465477 -2.271246 -1.003714
H -0.957872 1.190128 -1.062765
H 2.167544 -3.312546 -0.012847
H -1.725153 -1.776561 -1.517666
H -2.482087 -0.331942 -2.238514
H -0.836600 -0.812450 -2.738832
H 3.246556 -0.551419 0.853439
H 3.446245 -1.304662 -0.770165
H 4.163379 -2.057124 0.674482
H 1.696690 -1.851673 2.662063
H 2.799539 -3.242634 2.393746
H 1.034452 -3.441503 2.197328
H 1.388740 2.554632 1.457085
H 2.259213 1.793388 -2.479805
H -3.979526 1.668218 0.769896
H -3.308223 1.440992 -0.875321
H -4.527202 -0.839413 -1.019144
H -6.739917 -0.802102 0.085943
H -6.228994 0.679355 1.101810


