%chk=000050136.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050136

1 1
 S   -4.154000      -1.621600     -0.7744000    
 N   -5.871200      0.1336000      0.4377000    
 N   -7.392800       1.557000     -0.1226000    
 C    3.583300     -8.1000000E-02 -0.2463000    
 C    2.476300      -1.101100      4.4700000E-02
 C    4.976500     -0.5661000      0.1634000    
 C    6.092500      0.4222000     -0.1912000    
 C    1.079600     -0.6086000     -0.3435000    
 C    7.477600     -2.4200000E-02  0.2825000    
 C  -2.5599999E-02  -1.627200     -4.0399998E-02
 C    8.550700      0.9949000     -0.1080000    
 C   -1.412800      -1.168800     -0.5050000    
 C    9.929900      0.5719000      0.3971000    
 C   -2.520300      -2.180600     -0.2096000    
 C    10.99280       1.598500      3.9900001E-02
 C   -4.571000     -0.5041000      0.5941000    
 C   -6.081900       1.300400     -0.1802000    
 C   -7.066800     -0.3638000      0.8971000    
 C   -8.030400      0.5375000      0.5423000    
 C   -8.032600       2.731200     -0.6776000    
 H    3.582800      0.1496000      -1.318800    
 H    3.359700      0.8553000      0.2794000    
 H    2.693800      -2.031100     -0.4948000    
 H    2.486200      -1.345400       1.114100    
 H    5.183600      -1.527100     -0.3234000    
 H    4.986800     -0.7504000       1.244700    
 H    6.108900      0.5661000      -1.278800    
 H    5.858800       1.397800      0.2532000    
 H    1.069200     -0.3736000      -1.414900    
 H   0.8629000      0.3258000      0.1884000    
 H    7.466700     -0.1514000       1.371600    
 H    7.718500      -1.000200     -0.1555000    
 H   0.2175000      -2.578700     -0.5294000    
 H  -5.0500002E-02  -1.821800       1.038900    
 H    8.575200       1.104700      -1.199100    
 H    8.293300       1.976000      0.3097000    
 H   -1.639000     -0.2132000     -1.7300000E-02
 H   -1.375100     -0.9738000      -1.584400    
 H    9.905600      0.4455000       1.485800    
 H    10.20370     -0.3971000     -3.6200002E-02
 H   -2.563300      -2.413400      0.8597000    
 H   -2.299500      -3.117900     -0.7317000    
 H    10.76510       2.571300      0.4875000    
 H    11.97110       1.275400      0.4093000    
 H    11.06480       1.727400      -1.044800    
 H   -3.819500      0.2882000      0.6678000    
 H   -4.570100      -1.062500       1.536300    
 H   -5.329900       1.921100     -0.6415000    
 H   -7.065000      -1.301900       1.418200    
 H   -9.093900      0.5991000      0.6700000    
 H   -8.771000       2.421400      -1.422200    
 H   -7.288300       3.374100      -1.155100    
 H   -8.525600       3.286200      0.1252000    


%chk=000050136-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000050136

1 1
S -4.310688 -0.469055 -2.404109
N -5.496602 1.107564 -0.380157
N -7.013727 0.441834 1.082291
C 3.524881 0.017712 -0.615354
C 2.190719 -0.703555 -0.318300
C 4.705343 -0.516126 0.226944
C 6.040096 0.206486 -0.063535
C 1.009299 -0.167524 -1.157955
C 7.219283 -0.326463 0.781271
C -0.324381 -0.887251 -0.849661
C 8.554574 0.396921 0.494978
C -1.503322 -0.341895 -1.695525
C 9.732760 -0.136850 1.341581
C -2.815723 -1.063800 -1.361592
C 11.062616 0.591785 1.051230
C -4.640412 1.183708 -1.614010
C -6.385263 0.117428 -0.084001
C -5.561788 2.089043 0.622525
C -6.512407 1.670725 1.540256
C -8.051218 -0.370111 1.758648
H 3.767702 -0.087414 -1.693244
H 3.404830 1.105504 -0.428152
H 2.313703 -1.790129 -0.507922
H 1.952826 -0.600629 0.761282
H 4.829952 -1.602815 0.037446
H 4.462519 -0.414820 1.305619
H 6.286355 0.103865 -1.141088
H 5.917484 1.293850 0.124639
H 1.246088 -0.278107 -2.235996
H 0.893329 0.921030 -0.973065
H 6.973217 -0.226033 1.859345
H 7.344845 -1.413193 0.591737
H -0.204888 -1.973145 -1.041109
H -0.555451 -0.781365 0.230950
H 8.804382 0.296215 -0.582062
H 8.432190 1.484107 0.684591
H -1.599729 0.748811 -1.513854
H -1.278469 -0.464217 -2.771664
H 9.482402 -0.037375 2.417666
H 9.855815 -1.222595 1.150615
H -3.089265 -0.967859 -0.295328
H -2.761307 -2.139205 -1.605612
H 10.976752 1.674251 1.263573
H 11.887380 0.191428 1.668680
H 11.351879 0.481061 -0.010915
H -5.163393 1.796142 -2.365460
H -3.693442 1.668709 -1.331916
H -6.538018 -0.775484 -0.682655
H -4.949470 2.985540 0.605520
H -6.856763 2.137089 2.458571
H -7.706658 -0.653625 2.765599
H -8.242008 -1.282478 1.174737
H -8.985531 0.207910 1.835848


