%chk=000046998.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046998

0 1
 O   0.9831000       1.414300      0.3360000    
 O    1.061200      0.6140000      -1.821000    
 N   -2.460400      3.8600001E-02  0.4063000    
 C   -3.023600      -1.306200      0.6331000    
 C   -4.558900      -1.215600      0.7254000    
 C   -2.991100      0.6984000     -0.7918000    
 C   -5.177900     -0.5305000     -0.4893000    
 C   -4.513900      0.8190000     -0.7319000    
 C   -1.000400      5.7799999E-02  0.4129000    
 C   -2.595800      -2.375400     -0.3844000    
 C  -0.4426000       1.481800      0.3509000    
 C  -0.8509000       2.336500       1.544000    
 C    1.532800      0.7277000     -0.7003000    
 C    2.819500      0.1096000     -0.2918000    
 C    3.803300     -7.2300002E-02  -1.242100    
 C    2.991800     -0.2632000       1.025600    
 C    5.012200     -0.6527000     -0.8583000    
 C    4.200700     -0.8436000       1.409300    
 C    5.211000      -1.038200      0.4673000    
 H   -2.678700      -1.650000       1.617700    
 H   -4.828800     -0.6479000       1.626100    
 H   -4.994900      -2.214300      0.8474000    
 H   -2.691300      0.1710000      -1.705400    
 H   -2.641200       1.728800     -0.8886000    
 H   -6.253600     -0.3936000     -0.3322000    
 H   -5.064400      -1.164000      -1.376500    
 H   -4.889200       1.251900      -1.666400    
 H   -4.794100       1.510200      7.3600002E-02
 H  -0.6239000     -0.4225000       1.326200    
 H  -0.6165000     -0.5431000     -0.4172000    
 H   -1.520300      -2.571600     -0.3318000    
 H   -3.099800      -3.325000     -0.1717000    
 H   -2.840700      -2.098300      -1.413800    
 H  -0.7242000       2.012400     -0.5634000    
 H  -0.3589000       3.314400       1.496800    
 H  -0.5307000       1.872900       2.483700    
 H   -1.931900       2.498000       1.582800    
 H    3.661700      0.2268000      -2.276300    
 H    2.217000     -0.1357000       1.775600    
 H    5.799100     -0.8038000      -1.591500    
 H    4.354700      -1.146900       2.440800    
 H    6.152000      -1.490600      0.7660000    


%chk=000046998-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046998

0 1
O 1.018594 0.563668 0.873967
O 1.166076 0.897481 -1.434335
N -2.627557 -0.130322 0.172535
C -3.620359 -1.101197 0.721888
C -5.043378 -0.503738 0.565473
C -2.859817 0.241022 -1.246641
C -5.352178 -0.091513 -0.893712
C -4.258808 0.865032 -1.422772
C -1.214654 -0.430447 0.480034
C -3.514914 -2.536527 0.125660
C -0.451966 0.875006 0.822289
C -0.819264 1.456116 2.184561
C 1.711121 0.601292 -0.338710
C 3.156774 0.266872 -0.169659
C 3.984468 0.284298 -1.322414
C 3.711397 -0.060709 1.094977
C 5.356174 -0.021881 -1.211204
C 5.084623 -0.366853 1.201310
C 5.908819 -0.348132 0.050672
H -3.406731 -1.178900 1.807636
H -5.112075 0.393522 1.211277
H -5.790453 -1.235398 0.929748
H -2.756075 -0.639783 -1.930012
H -2.078903 0.961527 -1.550664
H -6.346429 0.391755 -0.945425
H -5.403788 -0.989576 -1.542073
H -4.428025 1.100023 -2.491374
H -4.296570 1.817101 -0.858255
H -1.163786 -1.105311 1.355701
H -0.693388 -0.938301 -0.363476
H -2.490046 -2.935995 0.237581
H -4.203562 -3.220586 0.655566
H -3.772731 -2.563676 -0.947872
H -0.604767 1.609273 0.010542
H -0.324127 2.427442 2.354645
H -0.526350 0.766455 2.996800
H -1.913396 1.600750 2.216796
H 3.532815 0.540204 -2.286600
H 3.062603 -0.069020 1.975091
H 5.993682 -0.006752 -2.101832
H 5.513346 -0.618997 2.177363
H 6.975106 -0.586125 0.136719


