%chk=000050307.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050307

0 1
 S    4.764100      0.9486000      0.5420000    
 O    3.140000      -2.705800      0.2178000    
 O  -0.4615000      -1.603700      -1.893600    
 N   -4.375100      7.8599997E-02  1.5400000E-02
 N   -1.061900      -1.583900      0.3735000    
 N    1.767600      -2.924000     -0.1447000    
 C   -2.931300     -1.3400000E-02  0.1903000    
 C   -2.495000      -1.470600      0.2287000    
 C   -4.797800       1.478400     -6.0600001E-02
 C   -5.072200     -0.6028000       1.108000    
 C    1.997800      0.6876000     -6.9399998E-02
 C    2.137600     -0.6475000     -6.1600000E-02
 C   0.6649000       1.349800     -0.3819000    
 C    1.223700      -1.754800     -0.3041000    
 C    3.144800       1.565500      0.2471000    
 C    3.347100      -1.334500      0.2480000    
 C  -0.1867000      -1.639400     -0.6957000    
 C   -4.092600       2.210900      -1.183500    
 C   -6.573700     -0.5763000      0.9101000    
 C   0.6352000       2.842700     -0.2253000    
 C    2.987000       2.902500      0.3158000    
 C    4.518100     -0.7600000      0.5230000    
 C    1.720200       3.552100      0.1007000    
 H   -2.599400      0.5038000       1.100600    
 H   -2.401100      0.4437000     -0.6518000    
 H   -2.799900      -1.996600     -0.6834000    
 H   -2.885700      -2.012100       1.093200    
 H   -5.866500       1.544100     -0.2897000    
 H   -4.629300       2.007500      0.8860000    
 H   -4.824700      -1.667200       1.133600    
 H   -4.816200     -0.1782000       2.086800    
 H  -9.4700001E-02  0.9553000      0.3000000    
 H   0.3699000       1.112400      -1.410600    
 H  -0.6845000      -1.613900       1.316600    
 H   -3.052400       2.449700     -0.9410000    
 H   -4.120000       1.644800      -2.120900    
 H   -4.593800       3.168000      -1.368400    
 H   -7.006900      0.4066000       1.119700    
 H   -6.856200     -0.8801000     -0.1038000    
 H   -7.049500      -1.278700       1.604200    
 H  -0.3096000       3.352300     -0.3898000    
 H    3.817000       3.566500      0.5450000    
 H    5.379800      -1.382300      0.7418000    
 H    1.671500       4.630100      0.2048000    


%chk=000050307-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000050307

0 1
S 5.455365 0.333341 0.039744
O 2.616521 -2.561006 0.662767
O -0.653532 0.315855 -1.073164
N -4.891992 -0.128319 0.457730
N -1.336098 -1.473412 0.249130
N 1.194770 -2.329705 0.439853
C -3.449202 -0.212334 0.772545
C -2.763748 -1.315606 -0.077069
C -5.402543 1.262563 0.340515
C -5.727631 -1.013514 1.310272
C 2.638675 1.039177 -0.171628
C 2.309880 -0.314373 0.019756
C 1.557132 2.104832 -0.322174
C 1.040888 -1.042479 0.070348
C 4.018509 1.493164 -0.176122
C 3.297268 -1.334087 0.372859
C -0.375696 -0.654277 -0.294718
C -4.942424 1.954073 -0.957463
C -7.045091 -1.441250 0.634694
C 2.018830 3.492416 -0.680673
C 4.358191 2.826589 -0.397916
C 4.648505 -1.226915 0.458850
C 3.348580 3.822624 -0.699639
H -3.264679 -0.409912 1.855507
H -2.959457 0.747329 0.532268
H -2.865685 -1.042705 -1.141241
H -3.265747 -2.286436 0.081693
H -6.506731 1.218208 0.344838
H -5.108065 1.882465 1.225194
H -5.135849 -1.923283 1.528283
H -5.947859 -0.539192 2.300916
H 0.994059 2.160614 0.639041
H 0.784985 1.739214 -1.031203
H -1.014674 -2.266101 0.812393
H -3.840680 2.007928 -1.026344
H -5.306935 1.393183 -1.835562
H -5.335077 2.987088 -1.006761
H -7.700683 -0.577367 0.423229
H -6.832675 -1.948318 -0.322577
H -7.607248 -2.133728 1.288832
H 1.244178 4.233165 -0.909247
H 5.410811 3.129777 -0.380364
H 5.317218 -2.033129 0.759869
H 3.673735 4.839542 -0.944361


