%chk=000045828.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045828

0 1
 O   0.2208000       2.287000     -0.5451000    
 O  -0.5724000       2.244600       2.289200    
 N    1.443500      0.3423000     -0.3444000    
 N    4.240600      0.6475000      0.1120000    
 C    2.328700      0.4507000      -1.489600    
 C    2.104900     -0.5732000      0.5735000    
 C  -0.7976000      0.4763000      0.6154000    
 C    2.702300      -1.016000      -1.746100    
 C    2.555400      -1.698600     -0.3703000    
 C   -2.082500       1.122700      0.1011000    
 C    3.548900       1.281200      -1.030200    
 C    3.311200      0.1909000       1.166800    
 C   0.3297000       1.127900     -0.1420000    
 C   -2.249100      0.8747000      -1.404200    
 C   -3.299400      0.6031000      0.8785000    
 C  -0.6225000      0.8319000       2.110900    
 C   -3.554100       1.466400      -1.931900    
 C   -4.602700       1.194900      0.3468000    
 C  -0.8628000      -1.041900      0.4047000    
 C   -4.760600      0.9541000      -1.151200    
 C    5.280800       1.514300      0.6546000    
 C  -0.4246000      -1.556400     -0.7917000    
 C   -1.357200      -1.823400       1.420900    
 C  -0.4843000      -2.936800     -0.9836000    
 C   -1.416700      -3.203800       1.229100    
 C  -0.9804000      -3.760500      2.6900001E-02
 H    1.830200      0.9235000      -2.341500    
 H    1.486000     -0.9393000       1.390700    
 H    3.707700      -1.132100      -2.164000    
 H    2.005500      -1.471500      -2.458100    
 H    1.887600      -2.554000     -0.4039000    
 H    3.517600      -2.116000     -4.8099998E-02
 H   -2.057900       2.212500      0.2472000    
 H    4.249900       1.380700      -1.867300    
 H    3.211900       2.289400     -0.7547000    
 H    2.939900       1.050400       1.741200    
 H    3.847900     -0.4676000       1.860000    
 H   -2.316400     -0.1920000      -1.633100    
 H   -1.430600       1.285300      -2.002200    
 H   -3.249100      0.8568000       1.940600    
 H   -3.409300     -0.4813000      0.7978000    
 H   0.3057000      0.4296000       2.528400    
 H   -1.418700      0.4850000       2.769800    
 H   -3.671400       1.217000      -2.992800    
 H   -3.512000       2.560400      -1.864700    
 H   -4.622500       2.273400      0.5470000    
 H   -5.453600      0.7567000      0.8811000    
 H   -5.669500       1.449600      -1.510600    
 H   -4.887200     -0.1196000      -1.337200    
 H    4.869600       2.441000       1.070200    
 H    6.006800       1.777400     -0.1226000    
 H    5.837500      0.9992000       1.445100    
 H  -0.1303000     -0.9557000      -1.643800    
 H   -1.722800      -1.449300       2.367600    
 H   0.2693000       2.562900       1.921700    
 H  -0.1689000      -3.368500      -1.929200    
 H   -1.807200      -3.845700       2.013600    
 H   -1.033000      -4.834500     -0.1250000    


%chk=000045828-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000045828

0 1
O 0.219472 2.132123 -0.984374
O -0.415814 2.527778 1.803966
N 1.536508 0.276954 -0.638402
N 4.234159 0.600599 0.359796
C 2.624320 0.806882 -1.516176
C 2.204497 -0.827519 0.115330
C -0.790570 0.419882 0.454900
C 3.224676 -0.500730 -2.106721
C 2.939974 -1.593337 -1.020559
C -2.171033 1.018305 -0.071098
C 3.638433 1.551999 -0.611264
C 3.209976 -0.169657 1.100380
C 0.358207 0.965004 -0.456767
C -2.510475 0.665316 -1.542619
C -3.374193 0.651570 0.837576
C -0.464534 1.071305 1.854486
C -3.781661 1.416328 -2.009961
C -4.658949 1.386343 0.379149
C -0.874833 -1.112619 0.528016
C -4.989815 1.091053 -1.102013
C 5.237938 1.223307 1.239651
C -0.779787 -1.894107 -0.657651
C -1.122846 -1.797093 1.747657
C -0.920256 -3.296881 -0.625112
C -1.260576 -3.204134 1.785577
C -1.161220 -3.963494 0.599079
H 2.197625 1.497580 -2.258607
H 1.484769 -1.445000 0.667408
H 4.305490 -0.385179 -2.289413
H 2.728933 -0.748675 -3.061604
H 2.290074 -2.393495 -1.415647
H 3.872004 -2.047041 -0.645865
H -2.041204 2.117923 -0.029919
H 4.452097 1.977124 -1.228826
H 3.108121 2.401306 -0.113219
H 2.637897 0.470109 1.821235
H 3.717855 -0.959927 1.686018
H -2.692155 -0.424031 -1.638198
H -1.663085 0.930460 -2.201207
H -3.169649 0.919840 1.891017
H -3.547549 -0.443347 0.806317
H 0.498403 0.663905 2.233599
H -1.249243 0.830719 2.590116
H -4.009320 1.150827 -3.061094
H -3.588045 2.508559 -1.988888
H -4.516225 2.478838 0.509957
H -5.508172 1.093703 1.027518
H -5.878997 1.670535 -1.418924
H -5.248545 0.017095 -1.211481
H 4.810524 2.005597 1.915464
H 6.026351 1.696333 0.626703
H 5.712646 0.449655 1.870149
H -0.568323 -1.399628 -1.611384
H -1.213448 -1.240663 2.685704
H -0.129167 2.812536 0.889600
H -0.841415 -3.870493 -1.555814
H -1.448471 -3.703285 2.743059
H -1.268775 -5.053461 0.626683


