%chk=000054684.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000054684

0 1
 S   -2.279500      0.1074000     -0.7598000    
 O   0.8405000     -0.7993000      -1.566000    
 O    3.739600       1.806800     -0.3702000    
 O    3.459000       3.157000       1.431400    
 O   -3.586900       1.357100       1.149500    
 N    1.872600      9.6100003E-02  0.2997000    
 C    2.670700      -1.058900      0.5953000    
 C    1.835000      -2.314900      0.8256000    
 C    3.589200      -1.453100     -0.5530000    
 C    2.739100      -3.486300      0.4389000    
 C    3.987200      -2.875800     -0.1943000    
 C   0.9919000      0.1478000     -0.7857000    
 C    2.053200       1.214100       1.223000    
 C   0.2094000       1.450300      -1.017900    
 C   -1.144400       1.451900     -0.2844000    
 C   4.4500001E-02   1.737300      -2.516200    
 C    3.143500       2.161100      0.7919000    
 C   -4.818400     -0.5433000      0.2456000    
 C   -3.622000      0.4247000      0.3525000    
 C   -4.379300      -1.987500      0.5314000    
 C   -5.475700     -0.4472000      -1.139600    
 C   -5.869200     -0.1451000       1.302100    
 H    3.290500     -0.8818000       1.484500    
 H    1.524200      -2.385900       1.874400    
 H   0.9144000      -2.357500      0.2364000    
 H    3.103400      -1.449300      -1.532600    
 H    4.464600     -0.7998000     -0.6248000    
 H    3.001200      -4.098200       1.308400    
 H    2.223400      -4.137100     -0.2762000    
 H    4.331100      -3.443900      -1.063700    
 H    4.803000      -2.862100      0.5385000    
 H    1.131000       1.786100       1.330000    
 H    2.300600      0.8267000       2.217600    
 H   0.7920000       2.298800     -0.6480000    
 H   -1.650100       2.408600     -0.4567000    
 H  -0.9729000       1.359700      0.7928000    
 H    1.025900       1.809200      -2.998300    
 H  -0.4801000       2.685000      -2.676600    
 H  -0.5102000      0.9478000      -3.033300    
 H   -5.244200      -2.657200      0.6003000    
 H   -3.729000      -2.384300     -0.2555000    
 H   -3.827800      -2.051800       1.476600    
 H   -5.721800      0.5919000      -1.387000    
 H   -6.401900      -1.031700      -1.179600    
 H   -4.821200     -0.8256000      -1.932000    
 H   -6.741700     -0.8073000       1.267400    
 H   -6.223400      0.8803000       1.143800    
 H   -5.452800     -0.1959000       2.315100    
 H    4.444100       2.438100     -0.6294000    


%chk=000054684-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000054684

0 1
S -2.152219 -0.279385 0.790736
O 0.776957 -1.043213 -1.088139
O 3.046802 2.920731 -0.446076
O 4.774097 1.933715 0.761783
O -3.784174 1.795089 0.040714
N 2.051490 0.084766 0.483231
C 3.002416 -1.071664 0.601974
C 2.329407 -2.425916 1.027903
C 3.809632 -1.377607 -0.700150
C 2.752574 -3.463460 -0.047405
C 4.080621 -2.899855 -0.619628
C 0.968742 0.008174 -0.401904
C 2.417957 1.302181 1.235473
C -0.010872 1.202777 -0.487330
C -0.994138 1.215630 0.716822
C -0.754618 1.184519 -1.838352
C 3.552403 2.062406 0.539440
C -4.938630 -0.385172 0.036303
C -3.739954 0.563103 0.255901
C -4.837254 -1.696750 0.852678
C -4.939577 -0.712907 -1.491736
C -6.239305 0.376498 0.409515
H 3.717144 -0.765919 1.387717
H 2.701522 -2.720756 2.027446
H 1.233921 -2.328377 1.091824
H 3.177085 -1.165074 -1.578590
H 4.728042 -0.767164 -0.765407
H 2.861998 -4.482644 0.364591
H 1.990578 -3.488009 -0.845876
H 4.344105 -3.333969 -1.600506
H 4.918427 -3.108678 0.075703
H 1.555499 1.971313 1.351987
H 2.780217 1.018738 2.237917
H 0.561840 2.149795 -0.431187
H -1.664694 2.091973 0.646252
H -0.474289 1.223896 1.689567
H -0.046543 1.324596 -2.673331
H -1.506233 1.993203 -1.868899
H -1.256811 0.214775 -1.985812
H -5.734929 -2.310902 0.655589
H -3.953158 -2.296051 0.571258
H -4.789829 -1.496910 1.937952
H -5.046499 0.208339 -2.091010
H -5.790461 -1.381030 -1.718877
H -4.006197 -1.222023 -1.792092
H -7.116689 -0.242086 0.147065
H -6.303290 1.334798 -0.131929
H -6.278353 0.590426 1.492941
H 3.797538 3.357080 -0.934143


