%chk=000046341.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046341

0 1
 S    1.493800      -2.303000      -1.092500    
 O    2.227500      0.4795000      -2.398300    
 O    3.046000       3.041100       1.315200    
 N    1.658500       1.193200      0.9568000    
 N    2.854100       1.982400     -0.7464000    
 C   -2.583600      0.5525000      0.2388000    
 C   -1.134600      0.2393000      0.6070000    
 C   -2.994400     -0.2008000      -1.033600    
 C   -3.524200      0.2126000       1.402700    
 C  -0.1840000      0.6127000     -0.5252000    
 C   -4.456400      5.4499999E-02  -1.392700    
 C   -4.985400      0.4669000       1.039600    
 C    1.273700      0.3226000     -0.1453000    
 C   -5.387500     -0.2764000     -0.2305000    
 C    1.621400      -1.129300      0.1514000    
 C    2.163400      0.9072000      -1.253200    
 C    2.575500       2.178200      0.5870000    
 C    2.050000      -1.688000       1.339200    
 C    2.275100      -3.090300       1.224900    
 C    2.010800      -3.554900     -4.4799998E-02
 H   -2.666700       1.630400      4.1499998E-02
 H  -0.8810000      0.7934000       1.518200    
 H   -1.042900     -0.8267000      0.8474000    
 H   -2.833100      -1.278500     -0.9041000    
 H   -2.401600      0.1158000      -1.896700    
 H   -3.262000      0.8111000       2.283300    
 H   -3.402200     -0.8406000       1.686600    
 H  -0.4144000      4.9899999E-02  -1.435000    
 H  -0.3140000       1.674800     -0.7748000    
 H   -4.731700     -0.5461000      -2.267100    
 H   -4.584900       1.106900      -1.674700    
 H   -5.144000       1.543200      0.8985000    
 H   -5.630600      0.1553000       1.868700    
 H   -6.418200     -1.8500000E-02 -0.4984000    
 H   -5.366500      -1.357000     -4.2800002E-02
 H    1.300600       1.105500       1.903200    
 H    3.502400       2.547800      -1.282300    
 H    2.197600      -1.130300       2.255000    
 H    2.612900      -3.726000       2.032900    
 H    2.096500      -4.569600     -0.4072000    


%chk=000046341-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046341

0 1
S 1.040043 -2.346805 -0.967922
O 2.267843 0.627671 -2.406692
O 3.296825 2.948286 1.568104
N 1.730500 1.222277 1.074213
N 3.052833 1.935993 -0.587609
C -2.666064 0.530543 0.157220
C -1.198023 0.246079 0.570635
C -3.117016 -0.316185 -1.063271
C -3.619588 0.285557 1.356830
C -0.164083 0.652781 -0.500233
C -4.599106 -0.061994 -1.430025
C -5.100942 0.542753 0.993621
C 1.316378 0.398638 -0.079418
C -5.534425 -0.308026 -0.223341
C 1.633589 -1.068623 0.166967
C 2.258938 0.967488 -1.203633
C 2.747489 2.125818 0.799132
C 2.406981 -1.626585 1.175795
C 2.535838 -3.061373 1.087450
C 1.865666 -3.606930 0.005894
H -2.746447 1.604927 -0.125125
H -0.992657 0.803664 1.509586
H -1.089098 -0.831287 0.807500
H -2.976409 -1.391185 -0.820727
H -2.479378 -0.102370 -1.942826
H -3.320609 0.928217 2.209634
H -3.504948 -0.766708 1.694938
H -0.335035 0.102448 -1.444178
H -0.272229 1.730482 -0.733467
H -4.892309 -0.706724 -2.281315
H -4.714978 0.988176 -1.770792
H -5.237774 1.617777 0.753530
H -5.748308 0.325383 1.865461
H -6.582751 -0.080295 -0.497890
H -5.500073 -1.382749 0.052233
H 1.299030 1.167724 1.994593
H 3.776227 2.478971 -1.059796
H 2.878138 -1.025234 1.956826
H 3.106648 -3.661339 1.800022
H 1.795183 -4.646441 -0.309627


