%chk=000044108.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044108

0 1
 S   0.1600000      -3.064600     -0.2151000    
 S    3.812300       2.044800     -0.1007000    
 O   0.9215000      -4.139200      0.3939000    
 O  -0.3467000      -3.216200      -1.565600    
 O    5.080100       1.689400      0.5214000    
 O    3.801300       2.651000      -1.424800    
 O   -4.466200       2.289400      -1.321300    
 O   -3.934600       3.208100      0.6887000    
 N   -1.118100      -2.610900      0.8472000    
 N    2.935500       3.048100      0.9689000    
 C    1.188700      -1.624800     -0.1825000    
 C    2.797000      0.6247000     -0.1324000    
 C   0.9669000     -0.6176000      -1.104100    
 C    2.193800      -1.536500      0.7633000    
 C   -1.808700      -1.384400      0.6082000    
 C    1.778100      0.5169000      -1.078800    
 C    3.004800     -0.4019000      0.7887000    
 C   -1.811600     -0.3846000       1.581000    
 C   -2.481800      -1.186300     -0.5972000    
 C   -3.160700       1.011000      0.1428000    
 C   -2.487700      0.8131000       1.348300    
 C   -3.157800      1.1300000E-02 -0.8301000    
 C   -3.866200       2.259400     -9.9699996E-02
 H  -0.9802000      -2.843400       1.839500    
 H   0.1846000     -0.6829000      -1.853200    
 H    2.365000      -2.320100       1.494700    
 H    1.595100       1.306600      -1.802100    
 H    3.786800     -0.3352000       1.539800    
 H   -1.288800     -0.5272000       2.523300    
 H   -2.519800      -1.958800      -1.359100    
 H   -2.477200       1.579600       2.118600    
 H   -3.673900      0.1213000      -1.779700    
 H    3.331900       3.211300       1.902500    
 H    2.457400       3.865900      0.5715000    
 H   -4.938600       3.135300      -1.475200    


%chk=000044108-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000044108

0 1
S 0.176287 -3.038753 -0.183940
S 4.247858 2.046385 -0.154669
O 0.871977 -4.231181 0.666733
O -0.386284 -3.208303 -1.691618
O 5.630995 1.550437 0.543273
O 4.162180 2.738300 -1.624737
O -4.887090 2.276322 -1.366654
O -4.668468 3.028201 0.821274
N -1.296707 -2.553897 0.899157
N 3.456018 3.179326 1.052094
C 1.363945 -1.553748 -0.189280
C 3.058703 0.575316 -0.163877
C 1.175336 -0.556842 -1.161176
C 2.385605 -1.541404 0.776287
C -2.026300 -1.371599 0.639744
C 2.055110 0.550001 -1.145136
C 3.267327 -0.437561 0.786456
C -2.258912 -0.429540 1.685043
C -2.583460 -1.145869 -0.653057
C -3.595458 0.938516 0.155118
C -3.053663 0.702964 1.445894
C -3.348790 0.007583 -0.890075
C -4.409510 2.161629 -0.050264
H -1.011172 -2.737253 1.873414
H 0.390342 -0.650674 -1.917205
H 2.504520 -2.378040 1.472366
H 1.981052 1.351398 -1.886918
H 4.103607 -0.377719 1.489927
H -1.823947 -0.596586 2.677831
H -2.424086 -1.888409 -1.440412
H -3.252907 1.429303 2.240495
H -3.783154 0.188882 -1.876966
H 4.151954 3.409457 1.780804
H 3.096262 4.007637 0.549871
H -5.426972 3.108322 -1.439099


