%chk=000003873.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000003873

0 1
 S   -3.936900      -1.811800     -0.9878000    
 O   0.3749000       2.679300     -0.2444000    
 O   -2.626500      -3.178500       2.221000    
 O   -4.644800      -3.132700     -0.9880000    
 O   -3.875500       1.028200      -2.332800    
 N    4.280500     -0.5825000     -0.8341000    
 N    1.893400       3.230700       1.421700    
 N   -4.827700       1.757800     -0.3421000    
 C    5.080700      -1.178500      -1.913300    
 C    4.192700      -1.484900      0.3226000    
 C    4.479900      -2.506400      -2.376600    
 C    3.562700      -2.822900     -6.7800000E-02
 C    4.322900      -3.480000      -1.214100    
 C    4.841000      0.7081000     -0.4348000    
 C    3.808800       1.590900      0.2150000    
 C    2.542900       1.715500     -0.3466000    
 C    4.118100       2.285400       1.379200    
 C    1.629500       2.540500      0.2896000    
 C    3.134200       3.084900       1.938300    
 C  -0.5238000       3.537600      0.4478000    
 C   -1.844700       3.512300     -0.2493000    
 C   -3.442600      -1.456700      0.7154000    
 C   -5.205800     -0.5189000      -1.077400    
 C   -4.306900       3.095200     -0.3656000    
 C   -2.986600       3.116000      0.3321000    
 C   -2.350000      -2.384200       1.153900    
 C   -4.567500      0.8233000      -1.337100    
 C   -1.074600      -2.618400      0.6950000    
 C  -0.5327000      -3.621000       1.534000    
 C   -1.515600      -3.928200       2.445900    
 H    5.106900     -0.5022000      -2.776400    
 H    6.117900      -1.335000      -1.588700    
 H    5.185800      -1.664100      0.7560000    
 H    3.571400      -1.041400       1.109800    
 H    5.117700      -2.952200      -3.148200    
 H    3.500000      -2.325600      -2.836500    
 H    2.518200      -2.663900     -0.3651000    
 H    3.549200      -3.493200      0.7991000    
 H    3.796800      -4.381600      -1.546500    
 H    5.313500      -3.794800     -0.8636000    
 H    5.188700       1.263900      -1.316800    
 H    5.721900      0.5785000      0.2080000    
 H    2.268500       1.197800      -1.260100    
 H    5.094900       2.212700       1.844800    
 H    3.325000       3.647400       2.846300    
 H  -0.6345000       3.209900       1.489200    
 H  -0.1429000       4.566100      0.4342000    
 H   -3.078400     -0.4265000      0.7733000    
 H   -4.315600      -1.556800       1.368400    
 H   -1.857700       3.837200      -1.286600    
 H   -5.818000     -0.5318000     -0.1718000    
 H   -5.857500     -0.7472000      -1.927000    
 H   -4.232100       3.440700      -1.402200    
 H   -5.016700       3.739300      0.1626000    
 H   -2.972600       2.798700       1.372400    
 H   -5.394300       1.487600      0.4565000    
 H  -0.5912000      -2.128200     -0.1381000    
 H   0.4516000      -4.063400       1.481100    
 H   -1.578100      -4.619600       3.273500    


%chk=000003873-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000003873

0 1
S -4.035877 -1.942837 -1.149746
O 0.189475 2.045978 0.320240
O -2.042274 -3.025815 1.629024
O -4.989157 -3.258693 -0.802728
O -3.977787 1.198643 -2.416931
N 4.327240 -0.793731 -0.830459
N 1.907562 3.102037 1.567002
N -5.129654 1.681075 -0.447990
C 5.150137 -1.392768 -1.913538
C 4.138866 -1.736133 0.303572
C 4.506327 -2.688903 -2.444924
C 3.470565 -3.045149 -0.163585
C 4.288202 -3.701865 -1.298137
C 4.845889 0.515959 -0.386818
C 3.809132 1.377452 0.328075
C 2.439394 1.278358 0.015382
C 4.213889 2.352143 1.283224
C 1.538961 2.163807 0.660556
C 3.240044 3.184117 1.865448
C -0.739141 3.059748 0.904856
C -1.983821 3.054001 0.063607
C -3.458489 -1.246861 0.686290
C -5.409092 -0.532350 -1.473735
C -4.493718 3.009554 -0.293536
C -3.240745 2.950381 0.566984
C -2.129915 -1.726543 1.063772
C -4.789846 0.844164 -1.506149
C -0.850932 -1.180309 0.971652
C 0.069621 -2.161065 1.499189
C -0.683381 -3.259557 1.884323
H 5.242382 -0.651436 -2.729717
H 6.187724 -1.624324 -1.551974
H 5.125177 -1.976644 0.783640
H 3.517257 -1.236525 1.070062
H 5.151967 -3.121604 -3.232955
H 3.531979 -2.439506 -2.907426
H 2.449561 -2.819606 -0.526582
H 3.374705 -3.734926 0.697424
H 3.773301 -4.605970 -1.673252
H 5.272555 -4.028981 -0.902891
H 5.180832 1.066453 -1.289497
H 5.748539 0.417062 0.270315
H 2.089385 0.542635 -0.713355
H 5.266419 2.458961 1.565766
H 3.515521 3.946285 2.602691
H -0.938342 2.804135 1.961868
H -0.228337 4.041007 0.885068
H -3.474291 -0.153191 0.576843
H -4.282293 -1.639221 1.303236
H -1.836740 3.170551 -1.018758
H -6.157250 -0.722008 -0.686711
H -5.792679 -0.825929 -2.461856
H -4.236418 3.361251 -1.306972
H -5.238922 3.701274 0.140821
H -3.385483 2.806274 1.649207
H -5.798352 1.362763 0.255082
H -0.602465 -0.191440 0.584437
H 1.148968 -2.057616 1.588502
H -0.447776 -4.222163 2.329365


