%chk=000057304.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000057304

0 1
 O    2.063600       2.823100      -1.707300    
 O   0.3040000       1.238400     -0.2500000    
 O  -0.8206000       1.292500       1.740700    
 O   -3.633600     -0.6684000      -2.018400    
 N    3.494300     -0.2721000     -0.2494000    
 N   -1.797200      0.4553000     -0.2153000    
 C    4.667000      0.2784000      0.4447000    
 C    3.799600      -1.575200     -0.8564000    
 C    5.152400     -0.6681000       1.543800    
 C    4.256900      -2.582300      0.2000000    
 C    5.450800      -2.055900      0.9882000    
 C    3.014100      0.6651000      -1.264500    
 C    2.549300       1.988400     -0.6520000    
 C    1.439800       1.818900      0.3836000    
 C  -0.7916000       1.016800      0.5475000    
 C   -3.091400      6.7500003E-02  0.2001000    
 C   -3.977500     -0.4847000     -0.7122000    
 C   -3.448700      0.2510000       1.527500    
 C   -5.251300     -0.8626000     -0.2872000    
 C   -4.722500     -0.1269000       1.952300    
 C   -5.623800     -0.6836000       1.045100    
 C   -3.033600      -1.915700      -2.360600    
 H    4.434600       1.220500      0.9494000    
 H    5.484800      0.4749000     -0.2610000    
 H    4.573800      -1.474900      -1.628600    
 H    2.903300      -1.977800      -1.343700    
 H    6.052900     -0.2583000       2.015200    
 H    4.387700     -0.7450000       2.327300    
 H    3.428800      -2.793500      0.8886000    
 H    4.521200      -3.530300     -0.2822000    
 H    5.695700      -2.743700       1.804800    
 H    6.329200      -2.006700      0.3329000    
 H    2.176600      0.2196000      -1.818200    
 H    3.785800      0.8667000      -2.020500    
 H    3.382300       2.540800     -0.2094000    
 H    1.765200       1.197100       1.224600    
 H    1.150800       2.807000      0.7617000    
 H    1.281800       2.390500      -2.091500    
 H   -1.584900      0.3038000      -1.198300    
 H   -2.811700      0.6734000       2.290200    
 H   -5.959200      -1.296400     -0.9883000    
 H   -5.013900      1.1900000E-02   2.989500    
 H   -6.615500     -0.9776000       1.376000    
 H   -2.779400      -1.893000      -3.423800    
 H   -2.116700      -2.078900      -1.785600    
 H   -3.736000      -2.737200      -2.186700    


%chk=000057304-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000057304

0 1
O 2.049399 2.775926 -1.773276
O 0.325139 1.179668 -0.231655
O -0.795681 1.164550 1.840340
O -3.275127 -0.765946 -1.994561
N 3.820096 -0.137658 -0.114764
N -1.761328 0.313703 -0.150748
C 5.261313 0.212709 -0.053112
C 3.612709 -1.607918 -0.147072
C 5.928949 -0.398340 1.195983
C 4.222512 -2.273092 1.103880
C 5.725012 -1.931066 1.228554
C 3.091055 0.598404 -1.173768
C 2.561806 1.961805 -0.658474
C 1.506514 1.800516 0.437906
C -0.773352 0.903410 0.612560
C -3.033980 -0.128109 0.287401
C -3.865949 -0.719024 -0.713284
C -3.513703 -0.023864 1.612901
C -5.151238 -1.195862 -0.393328
C -4.805823 -0.504040 1.930475
C -5.621804 -1.086447 0.938340
C -4.053442 -1.359043 -3.082424
H 5.359913 1.314158 -0.035522
H 5.797365 -0.149771 -0.970597
H 4.072108 -2.066420 -1.063045
H 2.525213 -1.804113 -0.189235
H 7.007329 -0.147515 1.196532
H 5.477925 0.055548 2.099603
H 3.683549 -1.905596 1.998572
H 4.074799 -3.368894 1.048029
H 6.143943 -2.357922 2.159391
H 6.277649 -2.392489 0.383532
H 2.226873 -0.007279 -1.505808
H 3.720360 0.795974 -2.071921
H 3.399168 2.551300 -0.244222
H 1.873035 1.132450 1.235448
H 1.199522 2.772292 0.860704
H 1.149458 2.424854 -2.001112
H -1.564766 0.167738 -1.145248
H -2.873180 0.428194 2.373088
H -5.786557 -1.648111 -1.160661
H -5.169151 -0.419012 2.959838
H -6.621286 -1.456635 1.189395
H -3.409973 -1.291417 -3.971806
H -4.288899 -2.419499 -2.870034
H -4.990275 -0.795318 -3.254193


