%chk=000046924.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046924

1 1
 O  -0.7419000       1.092800      0.9518000    
 O   0.1433000      0.1178000     -0.9526000    
 O    6.571600     -0.8574000     -0.7842000    
 N   -4.881500      -1.296600      0.1435000    
 N    1.506600      0.6871000      0.8640000    
 C   -3.993200     -6.5800004E-02 -5.3700000E-02
 C   -5.175500      -1.913300      -1.221100    
 C   -6.172400     -0.8649000      0.8338000    
 C   -4.211200      -2.359300       1.011600    
 C   -2.781600     -8.0899999E-02  0.5519000    
 C   -4.493300      0.9349000     -0.8177000    
 C   -1.972100       1.040700      0.3719000    
 C   -3.683900       2.056400     -0.9976000    
 C   -2.423300       2.109300     -0.4031000    
 C   0.3165000      0.5787000      0.1699000    
 C    2.797400      0.2931000      0.4445000    
 C    3.876200      0.4868000       1.292500    
 C    2.959400     -0.2782000     -0.8078000    
 C    5.328900     -0.4773000     -0.3801000    
 C    5.150200      9.9200003E-02  0.8775000    
 C    4.233400     -0.6659000      -1.222900    
 C    7.646700     -0.6374000      0.1278000    
 H   -4.225500      -2.136500      -1.717200    
 H   -5.741600      -2.836700      -1.061300    
 H   -5.779500      -1.226200      -1.819800    
 H   -6.744100     -0.2039000      0.1766000    
 H   -6.764500      -1.762700       1.038500    
 H   -5.917100     -0.3612000       1.771700    
 H   -4.030600      -1.956700       2.013800    
 H   -4.905600      -3.202700       1.101000    
 H   -3.300200      -2.715900      0.5196000    
 H   -2.376700     -0.8750000       1.163700    
 H   -5.468300      0.9185000      -1.288900    
 H   -4.034900       2.888800      -1.600600    
 H   -1.797900       2.986200     -0.5470000    
 H    1.448900       1.100800       1.791400    
 H    3.747000      0.9351000       2.273800    
 H    2.161800     -0.4560000      -1.514300    
 H    5.956400      0.2745000       1.581500    
 H    4.367600      -1.114900      -2.203400    
 H    7.791800      0.4295000      0.3289000    
 H    8.560100     -0.9985000     -0.3562000    
 H    7.520300      -1.219700       1.046800    


%chk=000046924-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046924

1 1
O -0.650536 1.484544 0.100520
O -0.012698 -0.829984 0.058620
O 6.615139 -1.521953 0.311372
N -4.829084 -1.316638 -0.143362
N 1.536940 0.960949 0.174990
C -4.093784 0.028965 -0.076810
C -5.663803 -1.380032 -1.430388
C -5.746937 -1.457056 1.079333
C -3.874644 -2.512837 -0.148861
C -2.689385 0.047266 -0.022226
C -4.866603 1.209907 -0.070841
C -2.038367 1.307832 0.040772
C -4.190859 2.450069 -0.008246
C -2.785984 2.508642 0.047608
C 0.306207 0.383069 0.107428
C 2.811998 0.307232 0.208499
C 3.959622 1.131003 0.284336
C 2.958083 -1.105120 0.168582
C 5.396449 -0.844532 0.281145
C 5.250277 0.565887 0.320934
C 4.243215 -1.668212 0.205042
C 7.845086 -0.722754 0.389804
H -4.987546 -1.266704 -2.290252
H -6.180501 -2.351620 -1.471428
H -6.398549 -0.563912 -1.430764
H -6.480152 -0.639582 1.081636
H -6.264657 -2.427469 1.025788
H -5.129035 -1.399534 1.987330
H -3.276771 -2.513347 0.773478
H -4.482489 -3.428990 -0.198411
H -3.216335 -2.456845 -1.027308
H -2.064691 -0.844955 -0.024700
H -5.959973 1.201581 -0.112250
H -4.770995 3.377253 -0.002734
H -2.257968 3.464499 0.096608
H 1.541389 1.983889 0.205327
H 3.854814 2.222967 0.315426
H 2.078147 -1.748430 0.110173
H 6.119843 1.225736 0.379653
H 4.380472 -2.752983 0.175612
H 7.950188 -0.064017 -0.493331
H 8.661592 -1.458164 0.403352
H 7.870584 -0.119021 1.317043


