%chk=000047786.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047786

0 1
 O   -2.946300      -1.194800      0.5718000    
 O   -8.184400       1.573200     -0.2033000    
 N    1.541100      0.3330000     -0.4411000    
 N    4.368000      0.1896000     -5.7399999E-02
 C    2.100200     -0.4099000      0.6948000    
 C    2.391500       1.489800     -0.7483000    
 C    3.510500     -0.9158000      0.3809000    
 C    3.810700       1.046600      -1.111300    
 C   0.1745000      0.7644000     -0.1492000    
 C  -0.7231000     -0.4456000      8.8900000E-02
 C    5.759400      6.0600001E-02  1.8100001E-02
 C   -2.159500     -2.8200001E-02  0.3741000    
 C    6.379200      -1.198500     -0.1094000    
 C    6.583000       1.185700      0.2228000    
 C    7.766100      -1.327300     -3.5300002E-02
 C    7.970000       1.056800      0.2968000    
 C    8.561600     -0.1997000      0.1678000    
 C   -4.272400      -1.110800      0.2349000    
 C   -4.931300      0.1090000      0.3342000    
 C   -4.944200      -2.246800     -0.2013000    
 C   -6.281000      0.1940000     -7.4000000E-03
 C   -6.293900      -2.161800     -0.5430000    
 C   -6.962400     -0.9413000     -0.4460000    
 C   -6.978100       1.466400      9.4599999E-02
 C   -6.239200       2.711300      0.5733000    
 H    1.527100      -1.309900      0.9298000    
 H    2.124300      0.2156000       1.597300    
 H    2.429800       2.181100      0.1045000    
 H    1.978500       2.044000      -1.599800    
 H    3.462400      -1.682900     -0.4028000    
 H    3.915100      -1.382400       1.288000    
 H    4.419000       1.945100      -1.266500    
 H    3.803000      0.4933000      -2.059300    
 H  -0.2205000       1.328100      -1.003800    
 H   0.1454000       1.431700      0.7220000    
 H  -0.4120000      -1.043100      0.9510000    
 H  -0.7028000      -1.120000     -0.7769000    
 H   -2.512700      0.5577000     -0.4847000    
 H   -2.197900      0.5897000       1.278900    
 H    5.793400      -2.098100     -0.2814000    
 H    6.143700       2.174000      0.3390000    
 H    8.227400      -2.305200     -0.1386000    
 H    8.589200       1.934400      0.4578000    
 H    9.641500     -0.3001000      0.2254000    
 H   -4.409600      0.9825000      0.7080000    
 H   -4.427300      -3.199100     -0.2782000    
 H   -6.824200      -3.046000     -0.8844000    
 H   -8.013900     -0.9005000     -0.7178000    
 H   -6.929600       3.560900      0.5664000    
 H   -5.887100       2.571800       1.598600    
 H   -5.412500       2.945300     -0.1025000    


%chk=000047786-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047786

0 1
O -3.028125 -1.224947 -0.167698
O -8.525578 1.504493 0.325640
N 1.636437 0.372235 -0.339772
N 4.517032 0.188617 -0.014863
C 2.243533 -0.608795 0.592507
C 2.494386 1.581575 -0.410366
C 3.662317 -1.003019 0.141866
C 3.903931 1.209639 -0.895333
C 0.234643 0.714817 0.000115
C -0.736628 -0.470184 -0.188901
C 5.928670 0.054553 0.040233
C -2.193280 -0.013330 -0.079522
C 6.557609 -1.222051 0.164927
C 6.773949 1.207187 0.015639
C 7.960461 -1.331691 0.276364
C 8.172987 1.083557 0.116374
C 8.785059 -0.185564 0.251662
C -4.421199 -1.071822 -0.098637
C -5.085928 0.167434 0.055189
C -5.166263 -2.274719 -0.195097
C -6.506670 0.202237 0.113641
C -6.573737 -2.232692 -0.136624
C -7.248685 -1.002852 0.017002
C -7.260351 1.495365 0.277400
C -6.476664 2.801426 0.385293
H 1.623321 -1.521730 0.618977
H 2.296704 -0.194931 1.632789
H 2.573362 2.088123 0.585812
H 2.043338 2.294870 -1.125557
H 3.594267 -1.582162 -0.808633
H 4.093991 -1.660052 0.916318
H 4.528326 2.115644 -0.916338
H 3.830339 0.822037 -1.937419
H -0.070277 1.539783 -0.674997
H 0.147361 1.105726 1.049114
H -0.564936 -1.253908 0.571261
H -0.562407 -0.924403 -1.180768
H -2.456797 0.680980 -0.905223
H -2.381181 0.497950 0.889034
H 5.961088 -2.138679 0.151473
H 6.337989 2.209191 -0.050861
H 8.409939 -2.327543 0.369034
H 8.789794 1.989950 0.101892
H 9.873112 -0.275973 0.333272
H -4.516160 1.097395 0.128925
H -4.624090 -3.217838 -0.314582
H -7.142920 -3.165331 -0.211995
H -8.340348 -0.945450 0.064614
H -7.185635 3.634172 0.506195
H -5.789394 2.783083 1.251764
H -5.866989 2.975426 -0.521140


