%chk=000043507.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000043507

0 1
 S   0.3578000       2.137400      -2.320200    
 S   -3.597300     -3.1900000E-02 -0.6670000    
 O    1.839200       1.804000       2.073800    
 O   -1.819400       2.562200       2.545800    
 O    4.659100       1.471200      0.7259000    
 O   -1.290300      0.3648000       2.197200    
 O   -4.887100      -4.598300      0.1236000    
 O   -5.360300      -2.899900       1.561900    
 N   0.3440000       2.329800      0.3278000    
 N    3.065600       1.703000     -0.9450000    
 N   -6.037100      -1.235200     -0.5839000    
 N   -6.122900      0.9048000     -0.2437000    
 N    3.339100      -3.046900      -1.627800    
 N   -7.335400     -0.9598000     -0.3972000    
 N   -7.381800      0.3504000     -0.1891000    
 C   0.8528000       3.037300     -0.8331000    
 C    2.262700       2.730300     -0.2825000    
 C    1.519300       2.217600      0.9839000    
 C  -0.9596000       1.986500      0.4910000    
 C   -1.833600       2.016600     -0.5431000    
 C   -1.424500       2.332800      -1.980000    
 C   -3.311200       1.729000     -0.4251000    
 C    4.213900       1.153000     -0.3738000    
 C   -1.364100       1.518600       1.825100    
 C    4.855200      0.1130000      -1.271700    
 C    5.625200     -0.9358000     -0.5137000    
 C    4.998900      -2.098900     -8.6000003E-02
 C    6.971300     -0.7140000     -0.2537000    
 C   -5.355600     -9.5799997E-02 -0.4834000    
 C    3.552200      -2.349500     -0.3594000    
 C    5.731400      -3.057300      0.6144000    
 C    7.703900      -1.672400      0.4468000    
 C    7.083900      -2.844100      0.8809000    
 C   -5.609000      -2.587000     -0.8414000    
 C   -5.286400      -3.335500      0.4227000    
 H   0.5968000       4.103400     -0.8292000    
 H    2.853800       3.633900     -9.1899998E-02
 H   -1.720300       3.359400      -2.222700    
 H   -1.940000       1.665500      -2.678200    
 H    2.789900       1.376700      -1.868200    
 H   -3.686700       2.027500      0.5596000    
 H   -3.872600       2.314300      -1.162600    
 H    4.119000     -0.3398000      -1.944100    
 H    5.539500      0.6550000      -1.939000    
 H   -2.102300       2.293900       3.446000    
 H    7.465500      0.1954000     -0.5843000    
 H    2.965400      -1.425600     -0.3387000    
 H    3.128500      -2.961000      0.4478000    
 H    5.262500      -3.975900      0.9574000    
 H    8.756800      -1.506300      0.6547000    
 H    7.654400      -3.590400       1.426000    
 H   -6.424400      -3.099400      -1.363600    
 H   -4.732500      -2.562300      -1.494600    
 H    3.765600      -3.972000      -1.584700    
 H    2.340600      -3.204600      -1.759200    
 H   -4.667700      -5.113000      0.9294000    


%chk=000043507-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000043507

0 1
S 0.036379 1.628286 -1.659732
S -4.140918 -0.353803 0.561501
O 1.667178 0.078478 2.194954
O -0.575412 1.495786 3.664823
O 4.755699 2.509616 -0.706194
O -2.589024 0.506329 3.063578
O -7.763643 -3.393236 0.386742
O -7.813141 -1.151649 -0.259076
N 0.219983 1.729812 1.105118
N 2.968644 0.998661 -0.599343
N -5.359394 -1.527818 -1.671172
N -4.337772 0.383038 -2.173254
N 2.973652 -1.765948 -0.661366
N -5.545233 -1.317845 -3.064866
N -4.923041 -0.165563 -3.339019
C 0.794370 2.376711 -0.100570
C 2.204780 1.801254 0.315711
C 1.422465 1.020262 1.422284
C -1.148066 1.501271 1.348666
C -2.084236 1.654753 0.338827
C -1.723921 2.045945 -1.085085
C -3.560661 1.499736 0.585421
C 4.232628 1.396193 -1.011095
C -1.531323 1.102633 2.733317
C 4.931467 0.352786 -1.903769
C 5.891597 -0.595394 -1.179473
C 5.493635 -1.588021 -0.224166
C 7.267252 -0.492401 -1.515614
C -4.631692 -0.477676 -1.158599
C 4.084972 -1.773104 0.346173
C 6.492411 -2.437619 0.323588
C 8.247431 -1.334110 -0.949290
C 7.854949 -2.322438 -0.022736
C -5.982603 -2.661934 -1.010648
C -7.270271 -2.268641 -0.275762
H 0.677865 3.470388 -0.124004
H 2.857662 2.602043 0.712193
H -1.868209 3.134301 -1.225494
H -2.407907 1.535282 -1.788515
H 2.733703 -0.023738 -0.778772
H -3.882706 1.818122 1.585818
H -4.159440 1.988075 -0.198263
H 4.158696 -0.223090 -2.442490
H 5.505110 0.925600 -2.651325
H -0.824160 1.148834 4.563449
H 7.570635 0.274781 -2.237459
H 3.859136 -0.961131 1.065080
H 4.082357 -2.714327 0.933423
H 6.190271 -3.204635 1.047708
H 9.299476 -1.220162 -1.232336
H 8.594889 -2.994738 0.424978
H -6.227992 -3.413595 -1.778944
H -5.288462 -3.131959 -0.292626
H 3.181051 -2.357849 -1.476658
H 2.086974 -2.064939 -0.230809
H -8.606392 -3.166911 0.865074


