%chk=000057100.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000057100

0 1
 S   -3.950600      -4.141700      0.2573000    
 O   -5.668800       2.272200      -1.416300    
 O   -1.603900      -3.011400      4.6599999E-02
 O   0.6856000     -0.2537000      0.2012000    
 N   -4.384900      0.4356000      0.3388000    
 N   -3.124000      -1.527500      0.6748000    
 N   -1.928400     -0.8556000      0.5877000    
 N    2.820100     -0.8723000     -0.3904000    
 N    4.606600      0.7445000     -0.4099000    
 C   -4.432800      0.2069000      -1.112000    
 C   -5.555700       1.214900      0.7646000    
 C   -4.314600     -0.8324000       1.061900    
 C   -4.517700       1.543100      -1.844100    
 C   -5.615100       2.527200     -1.2200000E-02
 C   -2.923400      -2.851500      0.3419000    
 C   -1.092000      -1.772200      0.2208000    
 C   0.3565000      -1.610500     -3.1099999E-02
 C    5.047900      -1.550800      -1.014500    
 C    2.394200       1.429200      0.2126000    
 C    1.994200      0.1135000      4.6000001E-03
 C    4.094100     -0.4916000     -0.5764000    
 C    3.752500       1.704700     -1.4600000E-02
 C    5.707900      -2.266300      0.1726000    
 C    1.510200       2.441100      0.6257000    
 C    4.192600       3.011300      0.1828000    
 C    6.652800      -3.367700     -0.2809000    
 C    1.977000       3.738000      0.8152000    
 C    3.319700       4.023100      0.5934000    
 H   -3.543500     -0.3126000      -1.483000    
 H   -5.309200     -0.4026000      -1.369500    
 H   -5.494600       1.438000       1.835800    
 H   -6.476900      0.6446000      0.5877000    
 H   -5.195900      -1.458700      0.8850000    
 H   -4.238700     -0.6543000       2.140900    
 H   -3.618500       2.150400      -1.684100    
 H   -4.614800       1.372600      -2.921200    
 H   -6.519400       3.080900      0.2602000    
 H   -4.753700       3.168600      0.2107000    
 H   0.5539000      -1.888400      -1.072700    
 H   0.8998000      -2.267200      0.6578000    
 H    4.515600      -2.281000      -1.636700    
 H    5.820200      -1.103800      -1.652500    
 H    4.937200      -2.700200      0.8217000    
 H    6.262900      -1.542500      0.7819000    
 H   0.4578000       2.233300      0.8028000    
 H    5.238900       3.260600      1.6000001E-02
 H    6.119000      -4.127700     -0.8602000    
 H    7.456400      -2.962000     -0.9037000    
 H    7.108000      -3.857800      0.5853000    
 H    1.297400       4.522400       1.134100    
 H    3.692400       5.032900      0.7391000    


%chk=000057100-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000057100

0 1
S -4.132190 -3.770904 -0.254912
O -6.040273 1.895313 -1.807898
O -1.557325 -2.739123 -0.202343
O 0.905486 -0.077145 0.474020
N -4.853317 0.153950 0.133496
N -3.049804 -1.392521 0.748648
N -1.806772 -0.707414 0.820735
N 3.059289 -0.603192 -0.323687
N 4.885502 0.997969 -0.166656
C -6.160826 -0.190507 -0.463472
C -4.555525 1.599351 0.160185
C -4.302159 -0.681694 1.164118
C -6.262406 0.438605 -1.865076
C -4.702922 2.177938 -1.258994
C -2.969197 -2.618988 0.117668
C -0.957824 -1.545414 0.251655
C 0.513638 -1.419971 0.020109
C 5.296245 -1.215368 -1.163536
C 2.631556 1.580703 0.698326
C 2.234220 0.266556 0.262102
C 4.384427 -0.198097 -0.523223
C 4.016959 1.902560 0.449105
C 5.643554 -2.382340 -0.196167
C 1.767966 2.523712 1.328095
C 4.504144 3.184566 0.844797
C 6.553410 -3.433758 -0.864369
C 2.274258 3.772699 1.706568
C 3.644726 4.100677 1.462715
H -6.242842 -1.289603 -0.545988
H -7.005358 0.184963 0.161576
H -3.518747 1.751626 0.511783
H -5.245900 2.144647 0.847275
H -5.005650 -1.483954 1.447928
H -4.011454 -0.109141 2.064690
H -5.510855 -0.028845 -2.536771
H -7.272511 0.311774 -2.287855
H -4.611827 3.276690 -1.255478
H -3.925778 1.736807 -1.919870
H 0.755667 -1.556110 -1.050193
H 1.073035 -2.193328 0.579583
H 4.798146 -1.634654 -2.058780
H 6.219880 -0.702319 -1.481149
H 4.702723 -2.855167 0.145191
H 6.142694 -1.968719 0.701681
H 0.722903 2.252822 1.505792
H 5.555359 3.415934 0.649653
H 6.063834 -3.877419 -1.751743
H 7.506932 -2.982136 -1.196409
H 6.794017 -4.254902 -0.164817
H 1.621181 4.505457 2.192305
H 4.024013 5.083013 1.765088


