%chk=000052746.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052746

0 1
 S    2.182300     -0.4012000      -1.404800    
 O    2.785000      -1.330900      -2.344300    
 O    1.379800      0.6824000      -1.937400    
 N   -4.202500      0.9489000     -0.3249000    
 N   3.7500001E-02  0.6376000      0.5582000    
 C   -4.321400     -0.5137000     -0.4066000    
 C   -5.500800       1.600600     -0.5472000    
 C   -3.214100       1.436300      -1.286400    
 C   -5.315700      -1.045300      0.6270000    
 C   -6.533700       1.138100      0.4815000    
 C   -6.678800     -0.3795000      0.4784000    
 C   -1.822200      0.8595000      -1.019200    
 C   -1.292400       1.200300      0.3748000    
 C   0.9740000       1.351900       1.426700    
 C   0.1832000     -0.7461000      0.4929000    
 C    1.997700       2.139600      0.6083000    
 C    1.170500      -1.359500     -0.2987000    
 C    3.303900       1.404400      0.4089000    
 C    3.491800      0.2882000     -0.4231000    
 C  -0.6427000      -1.588500       1.262500    
 C    1.332300      -2.751100     -0.3116000    
 C    4.417500       1.871000       1.137500    
 C    4.749400     -0.3272000     -0.5213000    
 C  -0.4847000      -2.975800       1.251900    
 C   0.5058000      -3.555500      0.4684000    
 C    5.666600       1.257700       1.039300    
 C    5.831600      0.1577000      0.2092000    
 H   -3.373900      -1.011900     -0.1851000    
 H   -4.631600     -0.8270000      -1.412100    
 H   -5.872900       1.395200      -1.559700    
 H   -5.391800       2.688000     -0.4544000    
 H   -3.511300       1.197300      -2.315900    
 H   -3.147300       2.530000      -1.220700    
 H   -4.928000     -0.8633000       1.637600    
 H   -5.421200      -2.130500      0.5161000    
 H   -7.502900       1.602400      0.2675000    
 H   -6.231800       1.474200       1.481700    
 H   -7.142700     -0.7010000     -0.4622000    
 H   -7.342800     -0.6958000       1.290300    
 H   -1.147100       1.305500      -1.761000    
 H   -1.792200     -0.2140000      -1.229500    
 H   -1.970400      0.8668000       1.167600    
 H   -1.240800       2.293800      0.4568000    
 H    1.464100      0.6773000       2.141900    
 H   0.4065000       2.063000       2.041700    
 H    2.206300       3.068000       1.157900    
 H    1.596500       2.483200     -0.3505000    
 H   -1.411600      -1.170500       1.908500    
 H    2.091200      -3.232100     -0.9213000    
 H    4.318800       2.728000       1.801100    
 H    4.913300      -1.193700      -1.155300    
 H   -1.131300      -3.599900       1.861600    
 H   0.6316000      -4.634100      0.4602000    
 H    6.506100       1.639300       1.612900    
 H    6.801200     -0.3251000      0.1304000    


%chk=000052746-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000052746

0 1
S 2.535755 -0.643251 -1.254121
O 3.485396 -1.755888 -1.998777
O 1.605874 0.343898 -2.170834
N -4.272198 0.911024 -0.284820
N 0.026234 0.258123 0.627772
C -4.733466 -0.490379 -0.469047
C -5.417933 1.857501 -0.340281
C -3.207569 1.293475 -1.252727
C -5.761946 -0.888644 0.610435
C -6.463418 1.537794 0.746747
C -6.964085 0.082291 0.610190
C -1.859799 0.586579 -1.007198
C -1.313798 0.855045 0.412327
C 1.034776 1.073496 1.327132
C 0.216751 -1.126198 0.470332
C 1.885010 2.057851 0.436626
C 1.391802 -1.683418 -0.114384
C 3.337736 1.628975 0.368043
C 3.759715 0.426685 -0.246409
C -0.763045 -2.070007 0.911913
C 1.652130 -3.063519 -0.171993
C 4.357969 2.387571 1.002239
C 5.088179 -0.025302 -0.272626
C -0.525922 -3.455765 0.849660
C 0.694218 -3.964222 0.339861
C 5.705593 1.962714 1.003491
C 6.076126 0.755193 0.368622
H -3.859097 -1.164068 -0.419476
H -5.194598 -0.624515 -1.484826
H -5.917056 1.825309 -1.346410
H -5.026643 2.883049 -0.201346
H -3.529554 1.103204 -2.309384
H -3.058569 2.388005 -1.159143
H -5.268066 -0.862462 1.601678
H -6.097637 -1.928131 0.429858
H -7.306215 2.251331 0.667952
H -5.996502 1.676540 1.741297
H -7.524448 -0.026557 -0.341602
H -7.665833 -0.167123 1.428492
H -1.119383 0.939397 -1.749244
H -1.954776 -0.502801 -1.172942
H -2.055970 0.522646 1.168577
H -1.204191 1.947423 0.548351
H 1.714623 0.391997 1.870464
H 0.508119 1.669397 2.099418
H 1.835457 3.077699 0.857029
H 1.441589 2.077318 -0.574684
H -1.693893 -1.694226 1.350004
H 2.561368 -3.410236 -0.675739
H 4.080177 3.325644 1.497257
H 5.327829 -0.952046 -0.805157
H -1.291573 -4.147304 1.219688
H 0.881107 -5.041779 0.305098
H 6.467118 2.576934 1.496558
H 7.120437 0.426732 0.362156


