%chk=000004744.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000004744

0 1
 S    4.531100      0.3128000     -0.2560000    
 N   -3.334900     -0.5596000      0.4357000    
 N   -5.915800      0.3205000     -0.5248000    
 N    1.574500     -5.3300001E-02  0.6325000    
 C   -3.473600      0.6616000     -0.3669000    
 C   -4.559900     -0.8081000       1.205900    
 C   -2.174800     -0.4706000       1.320300    
 C   -4.690500      0.5694000      -1.294000    
 C   -5.777500     -0.8996000      0.2797000    
 C  -0.8700000     -0.3048000      0.5384000    
 C   0.3618000     -0.2281000       1.442300    
 C   -7.075200      0.2298000      -1.410200    
 C    1.961000       1.273000      0.3135000    
 C    2.229100      -1.225400      0.1758000    
 C    3.268500       1.563000     -0.1242000    
 C    3.563100      -1.182800     -0.2759000    
 C    1.054200       2.353300      0.3830000    
 C    1.572400      -2.474200      0.1173000    
 C    3.644500       2.879100     -0.4463000    
 C    4.205000      -2.346700     -0.7351000    
 C    1.431800       3.658700      5.6899998E-02
 C    2.213600      -3.626900     -0.3445000    
 C    2.729300       3.922500     -0.3551000    
 C    3.532300      -3.563700     -0.7683000    
 H   -2.618900      0.8105000      -1.032400    
 H   -3.559000       1.549700      0.2736000    
 H   -4.721900     -1.7100001E-02   1.950800    
 H   -4.470400      -1.755900       1.750500    
 H   -2.285400      0.3601000       2.029800    
 H   -2.100400      -1.391500       1.912600    
 H   -4.782300       1.517000      -1.838900    
 H   -4.528800     -0.2216000      -2.039200    
 H   -5.685300      -1.784900     -0.3641000    
 H   -6.672000      -1.038500      0.8990000    
 H  -0.9025000      0.5915000     -8.0200002E-02
 H  -0.7885000      -1.127800     -0.1794000    
 H   0.4316000      -1.123500       2.074100    
 H   0.2533000      0.5854000       2.172100    
 H   -7.992900      8.9400001E-02 -0.8284000    
 H   -6.989000     -0.5978000      -2.123500    
 H   -7.200800       1.160100      -1.975300    
 H   3.0400001E-02   2.236900      0.7211000    
 H   0.5484000      -2.609800      0.4483000    
 H    4.657600       3.105800     -0.7727000    
 H    5.239100      -2.317000      -1.072900    
 H   0.7100000       4.466800      0.1328000    
 H    1.679500      -4.572400     -0.3665000    
 H    3.028700       4.935400     -0.6061000    
 H    4.036100      -4.456800      -1.125000    


%chk=000004744-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000004744

0 1
S 4.731077 0.257434 0.140414
N -3.409103 -0.400842 0.418097
N -6.079293 0.223323 -0.542429
N 1.663573 -0.092941 0.693476
C -3.651046 0.731621 -0.512368
C -4.612181 -0.633655 1.259856
C -2.190511 -0.222951 1.242824
C -4.885501 0.459160 -1.387152
C -5.841252 -0.911157 0.379740
C -0.886418 -0.292574 0.421362
C 0.352247 -0.275549 1.358704
C -7.309458 0.055727 -1.338674
C 2.080667 1.239210 0.389079
C 2.325016 -1.246620 0.170319
C 3.427129 1.539407 0.028510
C 3.700195 -1.217547 -0.203508
C 1.168831 2.332963 0.450891
C 1.639030 -2.485364 0.016395
C 3.824465 2.848082 -0.307090
C 4.340032 -2.350218 -0.743047
C 1.579218 3.651885 0.158409
C 2.292726 -3.632811 -0.482710
C 2.905300 3.919868 -0.237602
C 3.644752 -3.573372 -0.877964
H -2.772020 0.859187 -1.168355
H -3.809380 1.688190 0.049250
H -4.833451 0.248831 1.912522
H -4.422148 -1.506334 1.912966
H -2.216815 0.744011 1.815935
H -2.180801 -1.036282 1.996480
H -5.076059 1.335856 -2.034514
H -4.669141 -0.419290 -2.048362
H -5.676275 -1.868592 -0.178830
H -6.732472 -1.039438 1.022655
H -0.822087 0.554566 -0.284173
H -0.909361 -1.208217 -0.195544
H 0.394708 -1.215444 1.939035
H 0.240307 0.539117 2.098906
H -8.177239 -0.056348 -0.663794
H -7.281425 -0.835245 -2.017027
H -7.474862 0.953380 -1.961440
H 0.126124 2.166245 0.728677
H 0.582539 -2.564357 0.279173
H 4.864696 3.029280 -0.598897
H 5.393313 -2.277044 -1.035280
H 0.848694 4.465050 0.230244
H 1.730615 -4.568624 -0.573563
H 3.225901 4.937367 -0.481851
H 4.153740 -4.455044 -1.279646


