%chk=000046284.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046284

0 1
 S  -0.6465000      -1.551600      0.1713000    
 N   -5.541400      0.2253000      0.2106000    
 N    2.041400      -1.546500      0.1018000    
 N    1.156900      0.4904000      9.2000002E-03
 C   -3.215900     -0.5542000      0.1806000    
 C   -4.150500      0.6551000      0.1293000    
 C   -1.755500     -0.1132000      0.1180000    
 C    3.107800     -0.6876000      2.5900001E-02
 C   0.8990000     -0.7958000      8.8699996E-02
 C    2.529600      0.5775000     -3.0999999E-02
 C   -5.881700     -0.6361000     -0.9232000    
 C   -6.436800       1.382600      0.2555000    
 C    4.486300     -0.9022000      2.9000000E-03
 C    3.360800       1.707100     -0.1164000    
 C    5.298600      0.2334000     -8.2199998E-02
 C    4.747900       1.515700     -0.1410000    
 H   -3.399100      -1.123600       1.101000    
 H   -3.390700      -1.224800     -0.6678000    
 H   -3.964700       1.236500     -0.7836000    
 H   -3.917900       1.307700      0.9806000    
 H   -1.526900      0.5438000      0.9643000    
 H   -1.571600      0.4440000     -0.8072000    
 H   -5.606800     -0.1906000      -1.886300    
 H   -6.961400     -0.8288000     -0.9441000    
 H   -5.423500      -1.625900     -0.8377000    
 H   -6.206400       2.014600       1.120500    
 H   -7.477600       1.060900      0.3733000    
 H   -6.364600       1.996300     -0.6498000    
 H    2.090400      -2.555000      0.1577000    
 H    4.911200      -1.898400      4.8500001E-02
 H    2.942700       2.707600     -0.1624000    
 H    6.379100      0.1146000     -0.1030000    
 H    5.405100       2.379000     -0.2067000    


%chk=000046284-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046284

0 1
S -0.640192 -1.718434 0.242623
N -5.590341 0.246528 0.132203
N 2.150118 -1.630919 0.201671
N 1.163498 0.422628 -0.008485
C -3.222342 -0.627787 0.104033
C -4.157561 0.599276 -0.006569
C -1.753620 -0.179963 0.120839
C 3.211281 -0.713072 0.088571
C 0.958676 -0.894194 0.136086
C 2.573195 0.568578 -0.042363
C -6.106782 -0.556911 -0.994960
C -6.426734 1.440965 0.375416
C 4.610916 -0.867104 0.087112
C 3.358775 1.734152 -0.179332
C 5.378876 0.311629 -0.051143
C 4.763258 1.589418 -0.182132
H -3.477498 -1.173367 1.031604
H -3.388402 -1.317302 -0.744995
H -3.952484 1.135130 -0.972193
H -3.909682 1.305231 0.809955
H -1.511841 0.455718 0.987431
H -1.455078 0.350383 -0.797326
H -6.037419 -0.026825 -1.980151
H -7.168322 -0.802002 -0.813285
H -5.554995 -1.508312 -1.077351
H -6.068740 1.969761 1.276752
H -7.471762 1.130811 0.554863
H -6.425255 2.168309 -0.476744
H 2.225423 -2.640389 0.311975
H 5.092373 -1.845481 0.187571
H 2.881920 2.713864 -0.279757
H 6.472062 0.239985 -0.057536
H 5.395981 2.477499 -0.287083


