%chk=000029957.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000029957

0 1
 S  -0.7481000      -1.428400      -2.549500    
 S    4.762300       1.185500     -0.7743000    
 O   0.6253000      -2.778300       1.681900    
 O   -4.131200       1.233000     -0.6697000    
 O   -3.312600      -2.343200       1.607500    
 O   -1.878700     -0.9576000       2.727600    
 O    3.214400      -1.152900      -2.669700    
 O   -6.374000       1.219200     -0.1153000    
 O    4.523000      0.7773000       1.794300    
 N  -0.5145000      -1.457800      9.4999999E-02
 N    2.669200      -1.495100     -0.4393000    
 N    2.743700       1.943900      0.8548000    
 C   0.2095000      -1.001500      -1.077500    
 C    1.314600      -1.998100     -0.6645000    
 C   0.4888000      -2.178900      0.6411000    
 C   -1.806400      -1.133400      0.3581000    
 C   -2.609800     -0.6016000     -0.5937000    
 C   -2.180900     -0.4157000      -2.047400    
 C   -4.028200     -0.1404000     -0.3583000    
 C   -2.312000      -1.445700       1.703200    
 C    3.514600      -1.110100      -1.477600    
 C    4.858100     -0.6053000      -1.008600    
 C   -5.369500       1.799600     -0.5044000    
 C    3.976200       1.272900      0.8112000    
 C    2.123200       2.520400     -0.3321000    
 C    1.985700       2.117100       2.095200    
 C   -5.328400       3.252400     -0.8700000    
 C    2.557800       3.955900     -0.5437000    
 C    1.027800      0.9666000       2.325300    
 H   0.4983000      5.3300001E-02  -1.009300    
 H    1.346800      -2.932000      -1.242200    
 H   -1.945500      0.6387000      -2.228900    
 H   -3.001600     -0.6960000      -2.716000    
 H    3.022800      -1.416600      0.5113000    
 H   -4.707300     -0.7203000     -0.9958000    
 H   -4.344100     -0.2781000      0.6798000    
 H    5.600200     -0.8283000      -1.781600    
 H    5.173700      -1.109800     -9.0400003E-02
 H   -3.681700      -2.579900       2.485100    
 H    1.034000       2.487700     -0.2064000    
 H    2.324900       1.925700      -1.226400    
 H    1.454600       3.074600       2.075000    
 H    2.696700       2.154000       2.928200    
 H   -4.625700       3.777800     -0.2185000    
 H   -6.322200       3.689000     -0.7361000    
 H   -5.037800       3.361800      -1.917800    
 H    2.074000       4.370400      -1.433900    
 H    3.640400       4.040200     -0.6769000    
 H    2.282700       4.583200      0.3107000    
 H   0.5040000       1.091500       3.278000    
 H    1.559100      1.0500000E-02   2.351000    
 H   0.2778000      0.9206000       1.531600    


%chk=000029957-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000029957

0 1
S -1.529853 -2.071596 -2.561265
S 3.930036 1.397723 -1.398804
O 0.447804 -2.914608 1.488135
O -4.959466 0.703781 -0.587108
O -3.312569 -1.429287 2.572449
O -1.216467 -0.433283 2.662049
O 2.498147 -1.505882 -3.225475
O -6.363306 -0.454694 -2.056823
O 3.602958 0.017001 0.973483
N -0.794086 -1.407898 0.020753
N 2.227947 -1.519094 -0.910642
N 3.324510 2.324985 1.139429
C -0.296873 -1.277333 -1.368911
C 0.934652 -2.172003 -0.964263
C 0.243019 -2.297120 0.433205
C -2.090808 -1.129508 0.498205
C -3.137932 -0.952303 -0.381422
C -2.980547 -1.044384 -1.892697
C -4.538724 -0.592689 0.055078
C -2.133182 -0.950792 1.986538
C 2.914123 -1.200315 -2.066688
C 4.217548 -0.431849 -1.825855
C -5.917197 0.627062 -1.612907
C 3.588398 1.175123 0.449265
C 3.334430 3.678370 0.533308
C 3.002092 2.214913 2.593134
C -6.317560 2.015073 -2.058614
C 4.711232 4.369193 0.626717
C 1.487328 2.091683 2.855579
H -0.072869 -0.246610 -1.679177
H 0.971339 -3.115921 -1.535284
H -2.889951 -0.029622 -2.322002
H -3.884826 -1.503394 -2.329352
H 2.624320 -1.198758 -0.007905
H -5.254802 -1.373287 -0.265041
H -4.623870 -0.421263 1.133985
H 4.805820 -0.410195 -2.754185
H 4.803203 -0.858730 -0.995404
H -3.257409 -1.291853 3.557625
H 2.567744 4.275960 1.059907
H 3.010439 3.606471 -0.520905
H 3.417498 3.112402 3.088332
H 3.528005 1.329659 2.986769
H -7.005408 2.456310 -1.314661
H -6.832669 1.959959 -3.028559
H -5.436485 2.673378 -2.125720
H 4.655812 5.386065 0.197600
H 5.473401 3.799314 0.068340
H 5.042488 4.458385 1.676933
H 1.296935 2.067653 3.943977
H 1.078072 1.162271 2.425606
H 0.931559 2.949339 2.433365


