%chk=000105382.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000105382

0 1
 S   0.9968000      -3.621400      0.8340000    
 O   -1.504200       2.629400      0.4582000    
 O   -3.970900      -2.000400     -0.5542000    
 O    1.208900      -4.180200     -0.6858000    
 O    2.309500      -3.267700       1.347900    
 O   0.1418000      -4.554200       1.547300    
 O    3.536300     -0.5002000      -2.254500    
 N   0.7473000       1.457500       1.063000    
 N   -1.864600      -3.401400     -8.1000002E-03
 N    5.033100      0.9404000      -1.139700    
 C   -1.311400      0.2686000      0.3769000    
 C   -1.955200     -0.9420000      0.1122000    
 C   2.9899999E-02  0.2731000      0.7781000    
 C   -1.257400      -2.148200      0.2483000    
 C   7.9200000E-02  -2.139100      0.6481000    
 C   -3.450600       1.529300     -0.1865000    
 C   -4.094500      0.3186000     -0.4509000    
 C   -2.035500       1.548500      0.2367000    
 C   -3.370300     -0.9612000     -0.3114000    
 C   0.7214000     -0.9312000      0.9124000    
 C   -4.148300       2.735400     -0.3225000    
 C   -5.436000      0.3141000     -0.8515000    
 C    2.106900       1.796600      0.9467000    
 C   -5.485100       2.726400     -0.7217000    
 C   -6.127500       1.518400     -0.9859000    
 C    2.897500       1.200500     -3.9000001E-02
 C    2.674000       2.730500       1.817400    
 C    4.246500       1.536300     -0.1534000    
 C    4.023000       3.066200       1.703200    
 C    4.809200       2.469100      0.7177000    
 C    4.649100     -8.6000003E-03  -2.096500    
 C    5.801100     -0.4031000      -2.986300    
 H    1.751700     -0.9295000       1.254900    
 H   0.1766000       2.192300       1.470400    
 H   -3.672500       3.691800     -0.1233000    
 H   -5.962000     -0.6128000      -1.063800    
 H   -1.342400      -4.262700      6.3600004E-02
 H   -2.830300      -3.451300     -0.3000000    
 H   -6.025900       3.662500     -0.8270000    
 H   -7.168200       1.514200      -1.296600    
 H    2.412100      0.5119000     -0.7148000    
 H    2.072600       3.202300       2.590400    
 H    4.461200       3.792400       2.381600    
 H    5.859000       2.740500      0.6402000    
 H    1.719100      -3.588100      -1.287000    
 H    6.006200       1.238600      -1.157900    
 H    6.159400      0.4716000      -3.536200    
 H    5.473900      -1.163100      -3.701100    
 H    6.614300     -0.8131000      -2.380900    


%chk=000105382-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000105382

0 1
S 1.342840 -3.396727 0.157100
O -1.706866 2.780217 0.725266
O -4.056727 -2.009837 -0.738478
O 2.063102 -3.250519 -1.489387
O 2.485383 -3.147982 1.276967
O 0.494415 -4.777805 0.114400
O 3.710560 -1.184972 -1.409553
N 0.619526 1.696739 0.825905
N -1.793825 -3.254586 -0.525942
N 5.108373 0.616458 -0.927750
C -1.419458 0.416907 0.275261
C -2.035840 -0.842648 -0.074664
C -0.009624 0.483726 0.553478
C -1.251622 -2.060153 -0.158572
C 0.135441 -1.930018 0.207165
C -3.673743 1.576993 0.057772
C -4.276337 0.338775 -0.303881
C -2.229399 1.646672 0.365914
C -3.472662 -0.908610 -0.386034
C 0.730397 -0.740802 0.576820
C -4.465072 2.753216 0.130007
C -5.664443 0.292072 -0.591177
C 2.005461 1.963970 0.738520
C -5.840786 2.697793 -0.157454
C -6.442274 1.462682 -0.519339
C 2.841051 1.207106 -0.123276
C 2.560324 3.036147 1.488380
C 4.232164 1.437319 -0.146531
C 3.942394 3.302296 1.398896
C 4.794086 2.499219 0.609215
C 4.854689 -0.629343 -1.478595
C 6.039911 -1.283322 -2.175864
H 1.769055 -0.753681 0.918201
H -0.071182 2.475203 0.960666
H -3.973960 3.688906 0.413015
H -6.100215 -0.672976 -0.866082
H -1.216435 -4.105778 -0.488755
H -2.806209 -3.238980 -0.743543
H -6.449462 3.606634 -0.102659
H -7.513866 1.421980 -0.742220
H 2.421957 0.447284 -0.778361
H 1.918280 3.634359 2.143045
H 4.368966 4.128345 1.977370
H 5.873923 2.689355 0.592958
H 2.785878 -2.514849 -1.479739
H 6.066957 0.961603 -1.022448
H 6.381719 -0.676719 -3.034495
H 5.735978 -2.272829 -2.545100
H 6.891977 -1.411343 -1.483723


