%chk=000026642.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000026642

0 1
 S    3.312400     -0.3651000      0.4429000    
 O   0.7145000     -0.1517000      0.8974000    
 O  -0.3806000       2.822800       2.037500    
 O   0.3458000       3.069000     -1.9300001E-02
 O   -5.226900     -0.3105000      -1.222400    
 O   -5.002900       1.847000     -0.8841000    
 O    1.403900      0.1216000      -1.305300    
 N  -0.3488000       2.469600      0.8351000    
 N   -4.544700      0.6791000     -0.8623000    
 C  -0.8239000      -2.411700      8.3300002E-02
 C   -1.373800      -1.023500      5.5199999E-02
 C   -1.603200      -3.387800       1.005600    
 C  -0.7560000      -3.022900      -1.331600    
 C  -0.5959000      6.1400000E-02  0.4598000    
 C   -2.682100     -0.8187000     -0.3827000    
 C   -1.619900      -2.935600       2.460700    
 C   -1.126500       1.351000      0.4265000    
 C   -3.212700      0.4709000     -0.4159000    
 C   -2.434800       1.555800     -1.1300000E-02
 C    5.719800     -0.4805000     -0.9712000    
 C    6.426800      0.5092000     -4.1000001E-02
 C    4.221800     -0.2173000      -1.123200    
 C    1.660300     -9.3300000E-02 -0.1256000    
 C    7.927500      0.2614000     -8.2000000E-03
 H   0.2071000      -2.409300      0.4558000    
 H   -2.635700      -3.515900      0.6594000    
 H   -1.132800      -4.378200      0.9582000    
 H   -1.751100      -3.176400      -1.762800    
 H  -0.1926000      -2.372700      -2.010200    
 H  -0.2515000      -3.995000      -1.306700    
 H   -3.278900      -1.671800     -0.6953000    
 H  -0.6026000      -2.791300       2.838200    
 H   -2.106700      -3.693600       3.082600    
 H   -2.172100      -1.999400       2.586400    
 H   -2.829000       2.570000     -2.9500000E-02
 H    5.882700      -1.505100     -0.6135000    
 H    6.177600     -0.4238000      -1.966900    
 H    6.042900      0.4280000      0.9811000    
 H    6.240500       1.534900     -0.3797000    
 H    4.062800      0.7868000      -1.531300    
 H    3.809100     -0.9387000      -1.836800    
 H    8.150400     -0.7475000      0.3536000    
 H    8.415300      0.9778000      0.6603000    
 H    8.366200      0.3745000      -1.004700    


%chk=000026642-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000026642

0 1
S 3.224371 1.355831 0.833851
O 0.697473 0.676494 0.778295
O -1.993940 3.784169 0.408919
O 0.170009 3.221779 -0.039161
O -4.974316 -1.573744 -1.098420
O -5.387957 0.667851 -1.204683
O 1.678664 0.732009 -1.368001
N -1.070297 2.925461 0.139202
N -4.617819 -0.339820 -0.977343
C -0.073044 -2.089623 0.365211
C -1.023781 -0.919656 0.112857
C -0.675462 -3.150857 1.329626
C 0.340234 -2.728003 -0.991303
C -0.593265 0.427287 0.254187
C -2.354950 -1.146562 -0.303793
C -0.999502 -2.605393 2.736607
C -1.486903 1.504592 0.001381
C -3.220952 -0.063506 -0.544911
C -2.816193 1.272060 -0.389093
C 5.030748 0.139337 -1.061491
C 5.887960 -0.582449 0.001481
C 4.461972 1.492907 -0.611944
C 1.773980 0.888902 -0.142119
C 6.453945 -1.922813 -0.514389
H 0.837307 -1.687970 0.847896
H -1.583369 -3.600363 0.878931
H 0.060531 -3.974440 1.413515
H -0.534364 -3.162877 -1.510410
H 0.800164 -1.980968 -1.661949
H 1.069935 -3.540045 -0.819650
H -2.735416 -2.162552 -0.440778
H -0.100684 -2.168171 3.209768
H -1.371131 -3.410401 3.395533
H -1.775771 -1.819162 2.700650
H -3.505396 2.101703 -0.563188
H 4.202650 -0.515165 -1.395581
H 5.654072 0.329850 -1.960742
H 5.275396 -0.759803 0.907663
H 6.722654 0.079532 0.310516
H 5.242830 2.165837 -0.217028
H 3.914490 2.000091 -1.422652
H 5.638769 -2.613341 -0.801990
H 7.065309 -2.424661 0.257266
H 7.092749 -1.769849 -1.404634


