%chk=000046689.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046689

0 1
 O   -5.127300     -0.4609000     -0.4075000    
 O    1.713900      -1.617300      0.5705000    
 O   -4.717000       1.624400      -1.291800    
 N    2.911400      0.3880000      0.8117000    
 C  -0.5583000      0.2883000       1.240000    
 C   0.7753000      0.1633000       1.896100    
 C  -0.8717000       1.435700      0.5114000    
 C   -1.491400     -0.7420000       1.354000    
 C   -3.051500      0.5223000      1.0700000E-02
 C    1.841900     -0.4806000       1.014000    
 C   -2.118400       1.552800     -0.1032000    
 C   -2.738100     -0.6251000      0.7393000    
 C    4.083500      0.1515000      5.4600000E-02
 C   -4.352200      0.6447000     -0.6284000    
 C    5.045600       1.143900     -3.2499999E-02
 C    4.243700      -1.067700     -0.5825000    
 C    6.201300      0.9103000     -0.7781000    
 C    5.399300      -1.301400      -1.327900    
 C    6.378100     -0.3123000      -1.425600    
 C   -6.435500     -0.4607000     -0.9891000    
 C   -7.132500      -1.757200     -0.6358000    
 H    1.096400       1.147400       2.259400    
 H   0.6948000     -0.4552000       2.799900    
 H  -0.1520000       2.244200      0.4138000    
 H   -1.258400      -1.641800       1.917400    
 H   -2.342300       2.455000     -0.6663000    
 H   -3.432800      -1.452400      0.8549000    
 H    2.866700       1.306500       1.247100    
 H    4.918100       2.099700      0.4680000    
 H    3.534800      -1.881700     -0.5553000    
 H    6.963400       1.680300     -0.8543000    
 H    5.538400      -2.253000      -1.832800    
 H   -7.007400      0.3875000     -0.5973000    
 H   -6.349400     -0.3695000      -2.077400    
 H    7.277800     -0.4943000      -2.006000    
 H   -8.137500      -1.790800      -1.065400    
 H   -6.560800      -2.614900      -1.005300    
 H   -7.208100      -1.870200      0.4508000    


%chk=000046689-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046689

0 1
O -4.478317 -0.263741 -0.810512
O 3.247429 -0.618925 2.879630
O -4.139532 2.042291 -0.882283
N 2.209793 -0.078349 0.840802
C -0.341510 0.215375 2.071373
C 0.879244 -0.011935 2.941768
C -0.706146 1.524754 1.652849
C -1.135517 -0.880204 1.634696
C -2.609408 0.632182 0.394428
C 2.227468 -0.272851 2.214417
C -1.825819 1.733990 0.824129
C -2.257923 -0.679395 0.807040
C 3.279927 -0.206004 -0.093183
C -3.788318 0.904609 -0.478965
C 2.986057 0.069024 -1.456597
C 4.595793 -0.587771 0.282363
C 3.994347 -0.034983 -2.435359
C 5.593759 -0.687095 -0.711673
C 5.307129 -0.414310 -2.068738
C -5.679392 -0.086045 -1.683139
C -6.271397 -1.473394 -1.906456
H 1.060900 0.858279 3.600109
H 0.735856 -0.879954 3.609596
H -0.111788 2.382510 1.989685
H -0.870410 -1.895338 1.952923
H -2.115403 2.739802 0.502517
H -2.869637 -1.523642 0.477527
H 1.304314 0.192569 0.444222
H 1.969530 0.364554 -1.747708
H 4.814545 -0.797231 1.330834
H 3.754601 0.180680 -3.482391
H 6.607290 -0.981615 -0.416859
H -6.379963 0.598555 -1.171671
H -5.355431 0.395199 -2.623689
H 6.091534 -0.495091 -2.828679
H -7.167128 -1.396898 -2.549346
H -5.544451 -2.138573 -2.403096
H -6.570226 -1.934229 -0.949463


