%chk=000038126.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000038126

0 1
 S    2.895800       1.762800      -1.523300    
 O    1.698200       3.627700      0.6736000    
 N    1.740500     -0.6632000      -1.015000    
 N   -2.313200     -0.9304000      -1.322200    
 N   -2.429800      -2.137900      0.5402000    
 N   0.6313000      -1.063200      -2.858200    
 N    1.269900      0.1538000      -2.989500    
 N  -0.3360000       3.123200     -0.3314000    
 N   -1.049100       3.279400      0.8399000    
 C   0.4650000      -2.814900      -1.092000    
 C   -1.047400      -3.060200      -1.320000    
 C   0.9365000      -1.507000      -1.682100    
 C   -1.926900      -2.069300     -0.6722000    
 C    2.260900     -0.8230000      0.2693000    
 C   -3.118700     -0.2162000     -0.4727000    
 C   -3.176100     -0.9908000      0.6826000    
 C    1.929200      0.3760000      -1.874900    
 C    1.550000     -0.3435000       1.361800    
 C    3.484000      -1.458800      0.4386000    
 C    2.071200     -0.5025000       2.645800    
 C   -3.781900       1.003700     -0.6115000    
 C   -3.935400     -0.5369000       1.774300    
 C    4.005300      -1.617900       1.722700    
 C    3.298900      -1.139800       2.826300    
 C   -4.532900       1.440100      0.4849000    
 C   -4.609600      0.6850000       1.657400    
 C    1.316400      8.5000005E-03   3.826300    
 C    1.671100       3.096700      -1.664600    
 C    1.032800       3.318700     -0.3141000    
 H   0.6662000      -2.875500     -1.7200001E-02
 H    1.029500      -3.625300      -1.568900    
 H   -1.293400      -4.056000     -0.9303000    
 H   -1.255000      -3.097300      -2.397300    
 H   -2.052400     -0.6590000      -2.261100    
 H   0.5911000      0.1509000       1.222100    
 H    4.044300      -1.836300     -0.4129000    
 H   -3.719100       1.588700      -1.521900    
 H   -4.000900      -1.115900       2.689900    
 H    4.961000      -2.114500       1.863000    
 H    3.714800      -1.271600       3.821600    
 H   -5.065400       2.385900      0.4227000    
 H   -5.200800       1.050800       2.493100    
 H   0.6167000     -0.7538000       4.183200    
 H    1.993000      0.2744000       4.645500    
 H   0.7521000      0.9119000       3.570900    
 H   0.9353000       2.879000      -2.444300    
 H    2.186500       4.020900      -1.945300    
 H  -0.8451000       2.855700      -1.167900    
 H   -1.911200       3.766800      0.5992000    
 H   -1.329200       2.346700       1.141000    


%chk=000038126-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000038126

0 1
S 3.076028 2.069806 -0.641554
O 2.041001 5.538064 -1.236262
N 1.588409 -0.215792 0.050448
N -2.965679 -0.862710 -0.699922
N -3.740032 -2.850452 0.128807
N -0.371746 0.088203 -0.996090
N 0.458465 1.207291 -1.277898
N 0.275713 4.033304 -1.527143
N -0.684839 4.923820 -0.962055
C -0.170846 -2.061373 0.373888
C -1.285597 -2.764354 -0.456448
C 0.313713 -0.756849 -0.197936
C -2.664312 -2.174629 -0.327124
C 2.645329 -0.784307 0.862233
C -4.329540 -0.663355 -0.464829
C -4.805894 -1.922287 0.050701
C 1.629988 0.998412 -0.639271
C 2.777512 -0.369505 2.205752
C 3.527694 -1.729235 0.294057
C 3.807261 -0.903227 3.020039
C -5.180817 0.448223 -0.640159
C -6.168814 -2.074948 0.394093
C 4.554714 -2.264648 1.101730
C 4.692223 -1.854329 2.446527
C -6.537055 0.274008 -0.289909
C -7.024057 -0.967317 0.218085
C 3.945562 -0.482780 4.471479
C 2.534566 3.263910 -2.036790
C 1.607325 4.386522 -1.567275
H -0.534951 -1.900907 1.408078
H 0.695166 -2.744856 0.454922
H -1.369083 -3.807264 -0.107762
H -0.978169 -2.793320 -1.520016
H -2.225378 -0.207551 -1.019854
H 2.081025 0.373219 2.611310
H 3.418038 -2.023543 -0.754692
H -4.814246 1.404334 -1.027945
H -6.536697 -3.029290 0.783707
H 5.252725 -2.994646 0.678832
H 5.498612 -2.272994 3.060002
H -7.233559 1.111535 -0.410391
H -8.085179 -1.057367 0.476150
H 3.389611 -1.171359 5.136604
H 5.000345 -0.494271 4.796253
H 3.546371 0.531826 4.641014
H 2.085490 2.638774 -2.824610
H 3.481314 3.706423 -2.379641
H 0.023141 3.022214 -1.563322
H -1.239719 5.372028 -1.705281
H -0.183136 5.634147 -0.405433


