%chk=000047592.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047592

0 1
 O   0.3239000      0.6978000      -1.870300    
 O    1.810700       3.582500      0.8593000    
 O    3.878300       3.360200     -2.7600000E-02
 N    1.054400       1.147600      0.2873000    
 C    2.430900       1.422300     -5.1899999E-02
 C    3.388000      0.4772000      0.6861000    
 C   -1.257000      0.5716000     -4.1099999E-02
 C    3.116600     -0.9796000      0.3972000    
 C   -2.314700      0.1921000      -1.075800    
 C   0.1070000      0.8042000     -0.6662000    
 C   -3.665100     -1.7400000E-02 -0.4412000    
 C    2.790300       2.868800      0.2543000    
 C    2.231100      -1.678100       1.202400    
 C    3.758100      -1.592000     -0.6677000    
 C   -4.018100      -1.280800      1.0300000E-02
 C   -4.535200       1.056200     -0.3181000    
 C    1.980400      -3.024100      0.9357000    
 C    3.507400      -2.938000     -0.9344000    
 C    2.618500      -3.654100     -0.1328000    
 C   -5.268200      -1.474800      0.5977000    
 C   -5.785300      0.8621000      0.2693000    
 C   -6.151900     -0.4035000      0.7274000    
 H    2.553700       1.301500      -1.135200    
 H    3.323800      0.6477000       1.770100    
 H    4.428500      0.7119000      0.4240000    
 H   -1.157800     -0.2222000      0.7098000    
 H   -1.551400       1.488300      0.4850000    
 H   0.7703000       1.250500       1.257500    
 H   -2.387200      0.9701000      -1.847200    
 H   -2.012200     -0.7182000      -1.610100    
 H    1.730200      -1.198800       2.038600    
 H    4.450000      -1.041800      -1.298800    
 H   -3.336300      -2.121200     -8.4200002E-02
 H   -4.258300       2.046000     -0.6698000    
 H    1.288200      -3.581600       1.560000    
 H    4.003700      -3.428200      -1.766800    
 H    2.423000      -4.702000     -0.3406000    
 H   -5.553400      -2.460100      0.9549000    
 H   -6.473200       1.696400      0.3708000    
 H   -7.125200     -0.5545000       1.185100    
 H    2.085600       4.507800       1.033900    


%chk=000047592-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047592

0 1
O 0.420470 1.135655 -1.774645
O 2.148816 3.455230 1.637801
O 4.043084 3.415309 0.292486
N 1.033461 1.326804 0.461831
C 2.449615 1.533334 0.167293
C 3.381745 0.424670 0.758299
C -1.355356 1.016860 -0.081645
C 3.020590 -1.002641 0.361189
C -2.063356 -0.169088 -0.799192
C 0.093266 1.163548 -0.546606
C -3.538320 -0.248046 -0.436926
C 2.973988 2.884677 0.656704
C 3.232563 -2.049635 1.294966
C 2.535050 -1.334310 -0.930110
C -3.989851 -1.100343 0.603395
C -4.492952 0.557907 -1.111119
C 2.980597 -3.396323 0.949688
C 2.279384 -2.680160 -1.276482
C 2.503651 -3.717259 -0.341856
C -5.356032 -1.146261 0.964177
C -5.859418 0.515816 -0.755006
C -6.296237 -0.336294 0.286530
H 2.534959 1.536115 -0.935148
H 3.384965 0.508275 1.863021
H 4.410443 0.663480 0.422586
H -1.420105 0.892852 1.016002
H -1.889717 1.953254 -0.335021
H 0.722981 1.403905 1.431388
H -1.926238 -0.026505 -1.886291
H -1.547550 -1.109215 -0.527616
H 3.601909 -1.808534 2.300131
H 2.331921 -0.549459 -1.667247
H -3.266517 -1.737693 1.127909
H -4.162139 1.213875 -1.926606
H 3.154237 -4.189970 1.685316
H 1.901335 -2.916075 -2.277547
H 2.305811 -4.759888 -0.614767
H -5.686922 -1.815149 1.767040
H -6.583116 1.140565 -1.291055
H -7.356309 -0.372704 0.561831
H 2.547392 4.315218 1.942202


