%chk=000052613.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052613

0 1
 S    5.279200      0.8848000     -0.7174000    
 O    6.174900      0.1273000      -1.567400    
 O    4.495200       1.995000      -1.217300    
 N    4.242700     -0.1841000      0.1747000    
 C    4.688800     -0.2978000       1.591800    
 C    6.190800       1.413200      0.7255000    
 C    5.309100       1.058500       1.913500    
 C    3.879500      -1.473000     -0.4472000    
 C    2.496600      -1.916800      1.7300000E-02
 C    1.399400     -0.9170000     -0.3611000    
 C   1.7700000E-02  -1.423400      6.1400000E-02
 C   -1.074400     -0.4107000     -0.2903000    
 C   -2.476200     -0.8530000      0.1388000    
 C   -3.577800      0.1253000     -0.2779000    
 C   -4.960800     -0.4029000      0.1132000    
 C   -6.103300      0.5462000     -0.2603000    
 C   -7.478300      5.3100001E-02  0.1958000    
 C   -8.569700       1.070900     -0.1385000    
 C   -9.933600      0.6044000      0.3455000    
 H    5.426200      -1.100300       1.700300    
 H    3.838500     -0.4917000       2.251200    
 H    7.128500      0.8504000      0.7539000    
 H    6.396400       2.483500      0.6595000    
 H    5.874100       1.039300       2.850000    
 H    4.514900       1.808700       2.015000    
 H    3.863500      -1.363800      -1.537800    
 H    4.626100      -2.237000     -0.2043000    
 H    2.491200      -2.073400       1.102400    
 H    2.272700      -2.888300     -0.4405000    
 H    1.412400     -0.7487000      -1.444900    
 H    1.590000      4.9899999E-02  0.1193000    
 H  -0.1942000      -2.378700     -0.4336000    
 H   8.2000000E-03  -1.608900       1.142200    
 H   -1.068400     -0.2395000      -1.374000    
 H  -0.8454000      0.5522000      0.1832000    
 H   -2.685800      -1.837100     -0.2989000    
 H   -2.495500     -0.9809000       1.228200    
 H   -3.541100      0.2829000      -1.362400    
 H   -3.403600       1.097800      0.1976000    
 H   -5.130600      -1.373500     -0.3692000    
 H   -4.983500     -0.5795000       1.195900    
 H   -6.110400      0.6904000      -1.347700    
 H   -5.907400       1.528500      0.1876000    
 H   -7.461600     -0.1244000       1.278000    
 H   -7.703000     -0.9059000     -0.2861000    
 H   -8.335900       2.035400      0.3270000    
 H   -8.607200       1.233800      -1.221900    
 H   -10.69870       1.345800      9.4800003E-02
 H   -10.21280     -0.3443000     -0.1238000    
 H   -9.938200      0.4654000       1.431300    


%chk=000052613-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000052613

0 1
S 5.889357 0.598589 -0.694502
O 6.960039 -0.596413 -1.016966
O 5.483196 1.642028 -1.866088
N 4.288882 -0.103817 0.113230
C 4.622024 -0.175233 1.562461
C 6.413042 1.480486 0.970630
C 5.260874 1.187563 1.938601
C 3.941780 -1.403326 -0.535525
C 2.533566 -1.866524 -0.097901
C 1.405300 -0.875632 -0.456537
C 0.009459 -1.383547 -0.032311
C -1.128993 -0.395382 -0.372298
C -2.525882 -0.905006 0.048365
C -3.664235 0.089722 -0.272089
C -5.060653 -0.422155 0.147629
C -6.198168 0.578908 -0.156443
C -7.594313 0.067031 0.264299
C -8.730632 1.073112 -0.029771
C -10.121319 0.554304 0.395915
H 5.302900 -1.024003 1.806416
H 3.681112 -0.312789 2.123361
H 7.360137 0.982803 1.225889
H 6.552946 2.537507 0.707078
H 5.634106 1.150865 2.977460
H 4.490711 1.973573 1.866957
H 3.947140 -1.235762 -1.628699
H 4.697465 -2.186895 -0.308220
H 2.523789 -2.069040 0.992556
H 2.344371 -2.840525 -0.593152
H 1.417045 -0.693867 -1.550963
H 1.613897 0.103789 0.016069
H -0.194297 -2.358509 -0.523532
H 0.005421 -1.581404 1.060862
H -1.125154 -0.193341 -1.463642
H -0.928762 0.577773 0.122963
H -2.731002 -1.871646 -0.457932
H -2.524690 -1.120015 1.137841
H -3.665495 0.307455 -1.360667
H -3.460144 1.055316 0.236618
H -5.269794 -1.382197 -0.369444
H -5.055440 -0.650314 1.234315
H -6.204082 0.808231 -1.242755
H -5.988837 1.538489 0.361573
H -7.587569 -0.168463 1.349409
H -7.808726 -0.888669 -0.258729
H -8.514860 2.027897 0.492192
H -8.737784 1.307247 -1.114015
H -10.915095 1.292181 0.176819
H -10.374518 -0.382323 -0.136107
H -10.148917 0.340029 1.481181


