%chk=000052642.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052642

0 1
 S   0.9178000      -1.145600      -2.110300    
 N    1.958400     -0.2907000      -1.124500    
 N  -0.2432000     -6.8200000E-02  -2.603300    
 N   -1.807600     -0.3533000     -0.7889000    
 C    2.667900      0.8649000      -1.678700    
 C    2.844700      -1.029700     -0.2216000    
 C    3.115700       1.786200     -0.5781000    
 C    2.133000      -2.220800      0.3577000    
 C    4.363700       1.603600      3.5000001E-03
 C    2.187500      -3.440600     -0.3042000    
 C    2.276200       2.809200     -0.1563000    
 C    1.429900      -2.087100       1.548000    
 C   -3.204800       1.182100      0.4746000    
 C   -3.072600      5.9200000E-02 -0.3382000    
 C   -5.596900      0.8486000      0.5349000    
 C    4.779300       2.458400       1.024300    
 C    1.527500      -4.545600      0.2333000    
 C    2.691800       3.664100      0.8645000    
 C   0.7700000      -3.192200       2.085700    
 C   -4.469000       1.577400      0.9120000    
 C    3.943300       3.488700       1.454800    
 C   0.8188000      -4.421400       1.428400    
 C   -4.196600     -0.6710000     -0.7167000    
 C   -5.460700     -0.2757000     -0.2793000    
 C   -2.011700       1.978400      0.8913000    
 C   -6.948800       1.270700       1.002600    
 C   -1.413600      0.1504000      -1.915500    
 H    3.525400      0.5472000      -2.288100    
 H    2.026900       1.440600      -2.360100    
 H    3.751400      -1.369800     -0.7407000    
 H    3.164400     -0.4420000      0.6430000    
 H    5.036100      0.8195000     -0.3335000    
 H    2.748000      -3.557500      -1.227900    
 H    1.297900       2.952900     -0.6066000    
 H    1.381300      -1.133900       2.067400    
 H   -4.580400       2.455000       1.544500    
 H    5.755600       2.324900       1.480800    
 H    1.568200      -5.503600     -0.2768000    
 H    2.040400       4.465800       1.200300    
 H   0.2171000      -3.095200       3.015500    
 H   -4.100600      -1.548600      -1.350600    
 H    4.267200       4.154900       2.249000    
 H   0.3053000      -5.281900       1.847100    
 H   -6.331800     -0.8511000     -0.5814000    
 H  -8.2000002E-02  0.4588000      -3.457900    
 H   -1.590500       2.510800      3.2499999E-02
 H   -1.243600       1.328700       1.324400    
 H   -2.265800       2.723700       1.652900    
 H   -7.631300      0.4164000       1.067000    
 H   -7.372800       2.005600      0.3112000    
 H   -6.898100       1.715700       2.002200    
 H   -2.046500      0.8724000      -2.464700    


%chk=000052642-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000052642

0 1
S 1.570916 0.062848 -2.819553
N 2.424575 -0.714340 -1.508186
N 0.511208 1.386898 -2.137866
N -1.386858 0.085148 -1.546192
C 3.659470 -0.078121 -0.981279
C 1.932515 -1.995991 -0.928970
C 3.447198 1.325883 -0.416905
C 1.595242 -1.952987 0.558647
C 3.874956 2.458045 -1.155583
C 0.328210 -1.486018 0.994627
C 2.802026 1.527297 0.831096
C 2.536192 -2.385417 1.528087
C -3.224716 0.585861 0.122500
C -2.724124 -0.033016 -1.070428
C -5.431305 -0.515723 -0.238995
C 3.651376 3.767979 -0.668735
C 0.017727 -1.437062 2.371746
C 2.581318 2.832721 1.322258
C 2.230845 -2.331454 2.908383
C -4.565412 0.318660 0.505729
C 3.001169 3.958490 0.572504
C 0.969680 -1.853566 3.333625
C -3.579886 -0.902503 -1.803425
C -4.909158 -1.129833 -1.408143
C -2.371513 1.482034 1.010386
C -6.862858 -0.768357 0.203215
C -0.781946 1.234686 -1.664154
H 4.047490 -0.746454 -0.190783
H 4.420256 -0.037503 -1.786595
H 1.039330 -2.270700 -1.515013
H 2.706222 -2.772960 -1.105724
H 4.381851 2.312353 -2.117488
H -0.404937 -1.169227 0.243739
H 2.464855 0.660535 1.410528
H 3.507682 -2.780962 1.202389
H -4.943134 0.785493 1.425627
H 3.989782 4.633286 -1.250186
H -0.970078 -1.087046 2.693142
H 2.084650 2.973401 2.289092
H 2.967983 -2.668883 3.645931
H -3.165536 -1.388842 -2.692715
H 2.830168 4.971150 0.955147
H 0.726366 -1.818379 4.401711
H -5.546225 -1.795836 -2.003541
H 0.955754 2.303186 -2.040192
H -2.409115 2.542117 0.691549
H -1.308769 1.180068 1.008768
H -2.736072 1.448990 2.052586
H -7.039759 -1.841897 0.406549
H -7.585901 -0.464220 -0.577497
H -7.107908 -0.208843 1.122843
H -1.260004 2.208312 -1.434757


