%chk=000083814.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000083814

0 1
 S   -4.198900      0.8197000       1.571700    
 O   -3.068500      0.8675000      -3.062800    
 O   0.4544000      -3.967900      -1.369900    
 O    3.989200       1.681000       1.858500    
 O    4.539300       3.275300      0.3426000    
 N   -2.192200      0.1958000     -0.9965000    
 N   -2.907800       2.317200      -1.229700    
 N    2.089800      -3.052000     -3.1000001E-03
 N    1.844300       3.619500     -0.2037000    
 C   -1.896200      0.8114000      0.2832000    
 C   -2.460600       2.243200      0.1474000    
 C   -2.533300      0.1114000       1.486700    
 C   -3.614200       2.469100       1.122000    
 C   -2.560800      -1.406900       1.427200    
 C   -1.153400      -1.987800       1.289400    
 C   -2.762600       1.098500      -1.900900    
 C   -1.190600      -3.516500       1.201700    
 C   0.2016000      -4.123500       1.035100    
 C   0.8969000      -3.714800     -0.2526000    
 C    2.618600      -1.164400      -1.517900    
 C    2.945100      -2.585700      -1.068200    
 C    2.700100     -0.1027000     -0.4135000    
 C    2.247000       1.294300     -0.8499000    
 C    2.298400       2.317600      0.2923000    
 C    3.714100       2.501100      0.8110000    
 H  -0.8047000      0.8298000      0.3781000    
 H   -1.686800       3.007000      0.2784000    
 H   -2.012000      0.4289000       2.398300    
 H   -4.423700       3.075100      0.7045000    
 H   -3.250700       2.953800       2.033800    
 H   -3.181900      -1.756800      0.5924000    
 H   -3.020600      -1.802300       2.342500    
 H   -1.937700     -0.7533000      -1.251000    
 H   -3.274500       3.158200      -1.664300    
 H  -0.6566000      -1.590500      0.3997000    
 H  -0.5468000      -1.687400       2.152600    
 H   -1.652800      -3.926700       2.107400    
 H   -1.819800      -3.815500      0.3544000    
 H   0.1203000      -5.217200       1.016900    
 H   0.8141000      -3.874300       1.909100    
 H    1.604100      -1.152900      -1.936600    
 H    3.297800     -0.8857000      -2.332700    
 H    2.865700      -3.269800      -1.920200    
 H    3.974100      -2.633200     -0.6960000    
 H    3.736800     -7.0100002E-02 -6.0400002E-02
 H    2.082800     -0.4131000      0.4383000    
 H    2.384500      -2.874200      0.9523000    
 H    1.223400       1.230900      -1.240900    
 H    2.885400       1.624200      -1.680200    
 H    1.646500       2.014000       1.119200    
 H   0.8936000       3.534900     -0.5620000    
 H    1.796500       4.281300      0.5704000    
 H    4.908900       1.795000       2.180100    


%chk=000083814-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000083814

0 1
S -4.734069 0.525958 0.783333
O -1.105444 2.507160 -1.796759
O 0.705127 -4.094940 -1.197318
O 4.182095 2.123285 0.691216
O 3.988596 4.162815 -0.381550
N -1.452219 0.932491 -0.046130
N -2.290643 2.983056 0.210557
N 2.156332 -3.150636 0.349769
N 1.784836 3.364571 -1.823052
C -2.044112 0.872129 1.294598
C -2.708995 2.308087 1.444225
C -3.130255 -0.224341 1.486465
C -4.249051 2.156779 1.597395
C -2.822032 -1.590852 0.852084
C -1.491120 -2.210137 1.350071
C -1.575976 2.172631 -0.672042
C -1.358688 -3.703685 0.973215
C 0.080235 -4.244325 1.169671
C 0.995536 -3.822607 0.009997
C 2.809171 -1.505506 -1.477967
C 3.161563 -2.773664 -0.667302
C 2.723597 -0.206986 -0.645024
C 2.566407 1.029209 -1.557747
C 2.307348 2.402802 -0.856302
C 3.550515 3.003741 -0.205687
H -1.255784 0.723169 2.060062
H -2.308438 2.835957 2.331608
H -3.294505 -0.345870 2.576145
H -4.794024 2.973288 1.097824
H -4.533133 2.122546 2.663930
H -2.800519 -1.490834 -0.250207
H -3.653429 -2.283446 1.087949
H -0.968017 0.161409 -0.498085
H -2.519005 3.944666 -0.026983
H -0.629876 -1.651600 0.927384
H -1.417402 -2.105088 2.453065
H -2.068455 -4.296791 1.581813
H -1.634853 -3.857424 -0.087598
H 0.057260 -5.350671 1.165385
H 0.484868 -3.927172 2.151592
H 1.860412 -1.685288 -2.017781
H 3.592798 -1.386276 -2.254523
H 3.258562 -3.625631 -1.365089
H 4.128964 -2.637193 -0.147887
H 3.626622 -0.095754 -0.016253
H 1.859977 -0.264094 0.053001
H 2.333201 -2.927487 1.329691
H 1.695502 0.883202 -2.226534
H 3.445271 1.136651 -2.222028
H 1.609434 2.198206 -0.000161
H 0.802600 3.215681 -2.078541
H 2.074308 4.333463 -1.676897
H 4.964505 2.595845 1.087603


