%chk=000047586.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047586

0 1
 O    2.388700       1.504800      0.3456000    
 O   -6.167400      0.5345000     -0.7071000    
 O   -6.046000       2.451600      0.4847000    
 O   -3.070800      -1.141200       1.675400    
 N   -3.665500     -0.1253000     -0.3258000    
 C   -4.018300       1.158100      0.2278000    
 C   -3.170300       2.278200     -0.3888000    
 C   -1.687800       2.071200     -0.1919000    
 C  -0.9510000       1.363300      -1.141400    
 C   -1.054700       2.589000      0.9380000    
 C   -5.497000       1.454900      2.6600000E-02
 C   -3.215100      -1.181300      0.4563000    
 C   -2.922400      -2.411200     -0.3815000    
 C    1.052100       1.690800      0.1691000    
 C   0.4190000       1.173000     -0.9608000    
 C   0.3152000       2.398700       1.118600    
 C   -1.491600      -2.870800     -0.2869000    
 C    3.081200      0.7719000     -0.6639000    
 C  -0.5400000      -2.376800      -1.179200    
 C   -1.117500      -3.790300      0.6932000    
 C    4.525300      0.6477000     -0.2755000    
 C   0.7855000      -2.802300      -1.091700    
 C   0.2081000      -4.215600      0.7808000    
 C    1.159500      -3.721600     -0.1117000    
 C    5.441100       1.621100     -0.6752000    
 C    4.951900     -0.4407000      0.4856000    
 C    6.783400       1.506000     -0.3140000    
 C    6.294400     -0.5556000      0.8469000    
 C    7.210100      0.4178000      0.4470000    
 H   -3.858700       1.126400       1.312400    
 H   -3.459300       3.249100      3.5300002E-02
 H   -3.381200       2.362900      -1.464000    
 H   -3.793200     -0.2567000      -1.324900    
 H   -1.431600      0.9601000      -2.029000    
 H   -1.618900       3.140400       1.685400    
 H   -3.181700      -2.250000      -1.434900    
 H   -3.595900      -3.207000     -3.7999999E-02
 H   0.9279000      0.6189000      -1.741800    
 H   0.8029000       2.803600       2.001200    
 H    2.666500     -0.2389000     -0.7675000    
 H    3.021000       1.288300      -1.631000    
 H  -0.8214000      -1.668000      -1.952700    
 H   -1.849100      -4.181100       1.395400    
 H   -7.114000      0.7686000     -0.8132000    
 H    1.525700      -2.419600      -1.788200    
 H   0.4997000      -4.931000       1.544200    
 H    2.191800      -4.052400     -4.3400001E-02
 H    5.120800       2.475000      -1.266200    
 H    4.248000      -1.204600      0.8051000    
 H    7.496400       2.264100     -0.6247000    
 H    6.626600      -1.402600       1.440000    
 H    8.255200      0.3284000      0.7286000    


%chk=000047586-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047586

0 1
O 2.301910 1.411075 0.471336
O -6.227310 0.576795 -0.848033
O -6.283541 2.143400 0.869583
O -2.775202 -1.024981 1.799174
N -3.795301 -0.317611 -0.170898
C -4.157307 0.997165 0.355459
C -3.353925 2.174682 -0.320840
C -1.854820 2.009471 -0.159435
C -1.057176 1.510812 -1.214408
C -1.218310 2.314689 1.073966
C -5.644438 1.300820 0.207939
C -3.108958 -1.247994 0.595798
C -2.767397 -2.565054 -0.118331
C 0.939545 1.596513 0.184661
C 0.331929 1.303131 -1.059830
C 0.161242 2.116473 1.249119
C -1.289953 -2.653628 -0.506530
C 3.137341 0.804832 -0.577762
C -0.912936 -2.914904 -1.847481
C -0.275418 -2.493038 0.472994
C 4.513259 0.530400 -0.002730
C 0.451088 -3.022936 -2.206886
C 1.086195 -2.598216 0.114741
C 1.456121 -2.866703 -1.225182
C 5.644482 0.544793 -0.855641
C 4.683429 0.209358 1.366476
C 6.926716 0.228686 -0.352747
C 5.966727 -0.097725 1.871317
C 7.091719 -0.094362 1.013931
H -3.914035 0.981667 1.433093
H -3.705757 3.114406 0.144879
H -3.626968 2.211752 -1.392912
H -4.100367 -0.557092 -1.115157
H -1.523034 1.273518 -2.178753
H -1.811040 2.704631 1.910457
H -3.401923 -2.708756 -1.012064
H -3.011668 -3.373171 0.596171
H 0.910797 0.905168 -1.897868
H 0.654929 2.344424 2.198606
H 2.658120 -0.140494 -0.911704
H 3.204838 1.487913 -1.449414
H -1.687614 -3.045944 -2.613929
H -0.562959 -2.269382 1.506281
H -7.183132 0.838626 -0.939036
H 0.725768 -3.235771 -3.246509
H 1.860093 -2.474544 0.881504
H 2.513801 -2.964939 -1.496610
H 5.526821 0.808339 -1.914590
H 3.811456 0.224765 2.027454
H 7.794189 0.244397 -1.022124
H 6.089503 -0.338049 2.933514
H 8.086068 -0.333608 1.407251


