%chk=000031768.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031768

0 1
 S    2.646300     -0.4750000       1.406600    
 N   -3.619700      0.4691000      0.7955000    
 N  -0.1521000      -2.369500     -0.8599000    
 C   -1.202400      0.2130000     -0.5367000    
 C   -2.194000     -0.9154000     -0.6631000    
 C   -1.800600       1.590300     -0.5661000    
 C   -3.626900     -0.4716000     -0.3264000    
 C   -2.945100       1.732700      0.4523000    
 C   0.1084000     -4.9000001E-03 -0.3606000    
 C    1.043900       1.149600     -0.2417000    
 C   0.5663000      -1.412300     -0.2154000    
 C   -4.965500      0.7146000       1.304900    
 C    2.216600       1.023000      0.5282000    
 C    1.703900      -1.707200      0.5375000    
 C   0.8207000       2.360200     -0.9245000    
 C    3.104800       2.105400      0.6386000    
 C    2.095700      -3.046300      0.6336000    
 C    1.713500       3.427900     -0.8131000    
 C    2.852000       3.302600     -2.7200000E-02
 C   0.2636000      -3.649400     -0.7455000    
 C    1.370400      -4.036900     -1.6899999E-02
 H   -2.200300      -1.331100      -1.676900    
 H   -2.009700      -1.694300      8.5500002E-02
 H   -1.206500       2.439000     -0.2545000    
 H   -2.184900       1.785300      -1.575500    
 H   -4.099000     -1.7000001E-02  -1.208200    
 H   -4.214500      -1.365600     -8.1200004E-02
 H   -2.555400       2.160500       1.385500    
 H   -3.658100       2.463300      4.6500001E-02
 H   -5.620600       1.154900      0.5447000    
 H   -4.933600       1.389200       2.167700    
 H   -5.421400     -0.2189000       1.652600    
 H   7.4800000E-02   2.465200      -1.709300    
 H    4.009800       2.026100       1.237500    
 H    2.969100      -3.333300       1.214800    
 H    1.541200       4.340400      -1.376600    
 H    3.552400       4.128500      5.3500000E-02
 H  -0.3401000      -4.379900      -1.273600    
 H    1.663900      -5.078100      4.7400001E-02


%chk=000031768-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000031768

0 1
S 2.165339 -0.348923 1.836599
N -3.763364 0.474725 0.829114
N 0.121545 -2.340939 -1.137892
C -1.334638 0.256496 -0.540666
C -2.368292 -0.857051 -0.696160
C -1.960862 1.640372 -0.500188
C -3.798669 -0.363058 -0.385858
C -3.049345 1.755541 0.610142
C 0.018343 0.021489 -0.402750
C 1.042549 1.108971 -0.313526
C 0.574355 -1.360476 -0.289006
C -5.055033 0.656490 1.505273
C 2.070323 1.069299 0.668481
C 1.572106 -1.650481 0.691091
C 1.075045 2.187910 -1.241909
C 3.037304 2.092054 0.779512
C 2.086545 -2.959022 0.809009
C 2.032182 3.219030 -1.141311
C 3.007104 3.182709 -0.116820
C 0.620314 -3.602874 -1.012119
C 1.595743 -3.962321 -0.055218
H -2.314748 -1.272575 -1.721015
H -2.119129 -1.694358 -0.020875
H -1.214573 2.432991 -0.338087
H -2.437227 1.840091 -1.482725
H -4.235550 0.177738 -1.266586
H -4.451678 -1.234925 -0.197884
H -2.578528 2.064041 1.563860
H -3.757882 2.571890 0.312213
H -5.795979 1.246192 0.905077
H -4.900752 1.189943 2.461555
H -5.502557 -0.327168 1.734542
H 0.347082 2.196212 -2.059897
H 3.816621 2.026061 1.546095
H 2.856463 -3.184602 1.554027
H 2.026057 4.039997 -1.866422
H 3.755503 3.978013 -0.033013
H 0.216534 -4.345835 -1.709601
H 1.968651 -4.989547 0.002938


