%chk=000022701.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022701

1 1
 S    1.179800       2.074900     -0.1295000    
 N    1.689900     -0.3776000     -0.1204000    
 N   -7.236400     -0.5486000     -5.5900000E-02
 C    2.931000      0.2241000     -6.2399998E-02
 C    4.195700     -0.4190000     -1.1000000E-02
 C    2.842200       1.611400     -5.8400001E-02
 C    5.357600      0.3913000      4.4399999E-02
 C   0.6671000      0.4475000     -0.1613000    
 C    3.986300       2.416900     -3.4000000E-03
 C    5.235400       1.787900      4.7300000E-02
 C    4.317100      -1.823900     -1.4300000E-02
 C    1.411800      -1.797200     -0.1395000    
 C    6.614100     -0.2326000      9.4899997E-02
 C  -0.6940000      9.5399998E-02 -0.2228000    
 C    5.577600      -2.417600      3.6300000E-02
 C    6.721700      -1.625000      9.0800002E-02
 C   -1.761400      0.8309000      0.2558000    
 C   -3.188300      0.4719000      0.1744000    
 C   -5.870700     -0.2044000      2.0700000E-02
 C   -3.543400     -0.8503000     -3.7900001E-02
 C   -4.146500       1.462900      0.3116000    
 C   -4.893900      -1.190800     -0.1154000    
 C   -5.496900       1.122400      0.2344000    
 C   -7.687500      -1.859800      0.3657000    
 C   -8.208300      0.4094000     -0.5442000    
 H    3.915300       3.500100     -3.0000001E-04
 H    6.124900       2.414800      8.9699998E-02
 H    3.526000      -2.544000     -7.7100001E-02
 H    1.813800      -2.254500      0.7703000    
 H   0.3588000      -2.075600     -9.6100003E-02
 H    1.795600      -2.238800      -1.064200    
 H    7.524800      0.3615000      0.1375000    
 H  -0.9421000     -0.7994000     -0.7841000    
 H    5.670500      -3.500000      2.8200001E-02
 H    7.702100      -2.091200      0.1289000    
 H   -1.564800       1.766300      0.7768000    
 H   -2.815600      -1.650300     -0.1304000    
 H   -3.870900       2.500600      0.4795000    
 H   -5.151100      -2.231800     -0.2896000    
 H   -6.232000       1.912800      0.3568000    
 H   -8.765900      -1.863300      0.5604000    
 H   -7.199000      -2.172400       1.295600    
 H   -7.491500      -2.606200     -0.4112000    
 H   -9.132200     -9.0000004E-02 -0.8572000    
 H   -7.832800      0.9521000      -1.419100    
 H   -8.471900       1.128400      0.2386000    


%chk=000022701-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000022701

1 1
S 1.120532 2.018944 -0.094458
N 1.725607 -0.538408 0.141211
N -7.399490 -0.446325 -0.120458
C 2.995050 0.107308 0.027762
C 4.309709 -0.493148 -0.035230
C 2.857246 1.510058 -0.033289
C 5.439122 0.425768 -0.005628
C 0.621405 0.290114 0.037846
C 3.959047 2.400953 -0.040243
C 5.236184 1.847662 0.006399
C 4.590101 -1.893377 -0.182892
C 1.555514 -1.952503 0.553617
C 6.772232 -0.097302 -0.031883
C -0.731377 -0.134062 0.030255
C 5.905613 -2.366687 -0.224672
C 7.009209 -1.469213 -0.125468
C -1.824095 0.739091 0.066308
C -3.215257 0.394688 0.012387
C -6.049280 -0.171091 -0.078036
C -3.707221 -0.950148 -0.112692
C -4.196787 1.441241 0.087542
C -5.069148 -1.229366 -0.157760
C -5.563694 1.180026 0.046079
C -7.881298 -1.837321 -0.253906
C -8.390186 0.647093 -0.030642
H 3.808531 3.483147 -0.070881
H 6.113496 2.502481 0.024572
H 3.784861 -2.617481 -0.311470
H 2.391369 -2.238597 1.207080
H 0.627894 -2.048499 1.136904
H 1.511272 -2.627199 -0.318389
H 7.610263 0.607380 0.005727
H -0.913944 -1.210740 -0.041677
H 6.088771 -3.438864 -0.348435
H 8.032516 -1.855668 -0.147839
H -1.611654 1.816230 0.151105
H -3.004087 -1.787558 -0.180097
H -3.856949 2.479910 0.181588
H -5.393726 -2.267996 -0.256208
H -6.265752 2.014418 0.107951
H -8.980445 -1.841404 -0.269092
H -7.549169 -2.462413 0.596106
H -7.525147 -2.298393 -1.194164
H -9.404022 0.224544 -0.075729
H -8.279076 1.361186 -0.868143
H -8.291736 1.200719 0.921840


