%chk=000123992.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000123992

0 1
 S    3.538400      -1.308500      -2.579400    
 O   0.8982000      -1.246400       1.597900    
 O   -1.734800     -0.5008000      -1.079900    
 O   -5.717200     -0.7635000      -1.649500    
 O    4.269900     -0.8084000       1.060800    
 N    2.110600      -1.022000     -0.3677000    
 N  -0.8235000      0.5183000      0.8060000    
 N   -4.167800      1.3400000E-02 -0.1556000    
 N  -0.3529000       3.678800      0.3536000    
 N    4.824700      -3.038800      0.9529000    
 N   0.9347000       5.230300     -0.5776000    
 C   -3.123700     -0.1792000      0.8335000    
 C   0.5074000      0.7135000      0.3078000    
 C    2.854600      -2.266900     -0.2034000    
 C   -3.225300      -1.489700       1.598600    
 C   -3.606000      -2.635600      0.6711000    
 C    1.182600     -0.6073000      0.5830000    
 C    3.270000      -2.787300      -1.569900    
 C    2.454000     -0.2730000      -1.571500    
 C    1.255100       1.842800       1.004900    
 C   -1.840500     -7.5900003E-02  6.7599997E-02
 C   -4.918100      -2.328000     -2.8600000E-02
 C   -4.952100     -0.9752000     -0.7071000    
 C    4.037400      -1.948700      0.6668000    
 C   0.9214000       3.188300      0.4059000    
 C    1.698000       4.163200     -0.1750000    
 C  -0.2953000       4.906600     -0.2451000    
 H   0.4145000      0.9059000     -0.7625000    
 H   -3.198900      0.6646000       1.529300    
 H    2.240500      -3.003500      0.3285000    
 H   -2.284400      -1.720900       2.111200    
 H   -3.996600      -1.394700       2.373600    
 H   -2.815200      -2.800300     -6.9899999E-02
 H   -3.702500      -3.563300       1.246100    
 H    2.448900      -3.351200      -2.025100    
 H    4.161300      -3.419400      -1.569500    
 H    2.950700      0.6610000      -1.295700    
 H    1.551900     -5.7799999E-02  -2.148700    
 H    1.031700       1.865300       2.079200    
 H    2.339100       1.694500      0.9169000    
 H   -1.007900      0.7683000       1.773600    
 H   -5.742300      -2.349300      0.6942000    
 H   -5.115900      -3.097500     -0.7829000    
 H   -4.239300      0.9369000     -0.5729000    
 H   -1.187300       3.219600      0.6943000    
 H    2.768000       4.152300     -0.3249000    
 H    5.657000      -2.944000       1.525300    
 H    4.599600      -3.974800      0.6314000    
 H   -1.178200       5.508100     -0.4075000    


%chk=000123992-Freq.chk
%nprocshared=12
%mem=21GB
#p freq=noraman PBEPBE/SDD

000123992

0 1
S 4.118344 -1.114301 -2.374750
O 1.253705 -2.070132 1.459078
O -2.364142 0.732260 -0.222930
O -6.277323 1.133379 1.673798
O 4.586798 0.057658 1.455889
N 2.644461 -1.087867 -0.118952
N -0.862925 -0.653836 0.887868
N -4.305633 -0.060810 1.800016
N -0.507300 2.646518 -1.000653
N 5.830142 -1.894039 1.632758
N 1.019594 4.141267 -1.752231
C -3.268172 -0.981019 1.318813
C 0.353351 -0.144841 0.238516
C 3.771663 -1.955831 0.256576
C -3.879030 -2.043480 0.363137
C -4.796874 -1.381835 -0.684940
C 1.449946 -1.181881 0.562267
C 4.404190 -2.467742 -1.065862
C 2.994286 -0.132570 -1.174738
C 0.779082 1.301198 0.742545
C -2.125694 -0.213596 0.599901
C -5.957021 -0.647513 0.019530
C -5.531980 0.224279 1.201785
C 4.761298 -1.158024 1.161501
C 0.679545 2.373824 -0.304506
C 1.607010 3.309740 -0.785288
C -0.257247 3.707513 -1.855809
H 0.178419 -0.096674 -0.853425
H -2.830788 -1.504702 2.193538
H 3.357371 -2.791814 0.851050
H -3.060457 -2.607800 -0.120124
H -4.461544 -2.761687 0.972029
H -4.214222 -0.663691 -1.289285
H -5.197444 -2.148342 -1.373592
H 3.903949 -3.385325 -1.410736
H 5.488430 -2.634443 -0.974290
H 3.580215 0.704561 -0.768579
H 2.114968 0.231095 -1.722243
H 0.138989 1.531401 1.615566
H 1.818778 1.276170 1.115231
H -0.684014 -1.424817 1.549865
H -6.692864 -1.376820 0.414669
H -6.510801 0.006328 -0.675439
H -4.066688 0.567413 2.573577
H -1.372145 2.090468 -0.864333
H 2.645439 3.442937 -0.485739
H 6.505744 -1.430936 2.241213
H 5.941015 -2.888840 1.442909
H -1.007928 4.127000 -2.521080


