%chk=000046277.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046277

0 1
 O   0.1975000      0.6828000      7.9899997E-02
 O  -0.5244000       1.795000      -1.799100    
 O   -2.232100     -0.2102000      -2.270600    
 N    3.902800      0.8505000      0.7556000    
 C    2.450000      0.6966000       1.074200    
 C    4.411500      0.2681000     -0.5205000    
 C    1.568200      0.9853000     -0.1789000    
 C    3.453600      0.5570000      -1.703800    
 C    2.012300      0.2038000      -1.403200    
 C    2.046900       1.771700       2.126800    
 C    2.083400     -0.6748000       1.693800    
 C    4.697000      -1.249800     -0.4581000    
 C    5.749900      0.9591000     -0.9048000    
 C    4.794100      0.6298000       1.900800    
 C  -0.6715000      0.9232000     -0.9491000    
 C   -1.874500     -1.9400001E-02 -0.8913000    
 C   -1.491600      -1.372900     -0.2865000    
 C   -3.104700      0.6361000     -0.2469000    
 C   -1.771000      -1.603000       1.040600    
 C   -4.300400     -3.8300000E-02 -0.2870000    
 C  -0.8837000      -2.306000      -1.093900    
 C   -2.955600       1.867900      0.3417000    
 C   -1.422400      -2.836000       1.591700    
 C   -5.417800      0.5567000      0.2984000    
 C  -0.5352000      -3.539200     -0.5427000    
 C   -4.073200       2.462900      0.9272000    
 C  -0.8047000      -3.804100      0.8001000    
 C   -5.304200       1.807300      0.9056000    
 H    1.636500       2.060000     -0.4045000    
 H    3.776400      1.0400000E-02  -2.599500    
 H    3.499600       1.623400      -1.966900    
 H    1.416000      0.4340000      -2.291500    
 H    1.892000     -0.8739000      -1.247900    
 H    2.383500       2.769800       1.822000    
 H   0.9586000       1.820800       2.252100    
 H    2.458100       1.562100       3.119600    
 H    1.047200     -0.6786000       2.051200    
 H    2.173100      -1.497400      0.9831000    
 H    2.699600     -0.9129000       2.566600    
 H    3.801800      -1.843000     -0.2677000    
 H    5.108900      -1.603900      -1.411500    
 H    5.436300      -1.498800      0.3102000    
 H    6.579400      0.6591000     -0.2563000    
 H    6.046800      0.6977000      -1.928000    
 H    5.660100       2.051100     -0.8613000    
 H    4.498600       1.218900       2.772900    
 H    5.814800      0.9622000       1.692900    
 H    4.839900     -0.4199000       2.205200    
 H   -1.423300     -0.2868000      -2.804900    
 H   -2.223100     -0.8628000       1.691800    
 H   -4.402500      -1.010100     -0.7599000    
 H  -0.6458000      -2.124100      -2.136000    
 H   -2.019200       2.410100      0.3954000    
 H   -1.625000      -3.039800       2.639100    
 H   -6.376500      4.6599999E-02  0.2811000    
 H  -4.9500000E-02  -4.291400      -1.157400    
 H   -3.985000       3.435400       1.402900    
 H  -0.5304000      -4.763000       1.230100    
 H   -6.174100       2.270300       1.362100    


%chk=000046277-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046277

0 1
O 0.243997 0.230938 -0.344689
O -0.235283 0.700357 -2.574440
O -2.814808 0.121100 -2.341966
N 3.688142 1.363518 0.685945
C 2.216433 1.055523 0.865355
C 4.584925 0.350898 0.002301
C 1.687601 0.636554 -0.537280
C 3.922780 -0.075016 -1.338370
C 2.455536 -0.514032 -1.186459
C 1.466126 2.360768 1.256526
C 1.892146 -0.025613 1.945058
C 4.920860 -0.912078 0.862247
C 5.926398 1.044942 -0.370428
C 4.304961 2.007213 1.865676
C -0.577702 0.284993 -1.435263
C -2.021698 -0.242199 -1.160087
C -1.945679 -1.783144 -1.018281
C -2.658057 0.471990 0.048006
C -1.201718 -2.393256 0.024887
C -3.428655 -0.219556 1.010127
C -2.644092 -2.600048 -1.937573
C -2.545432 1.882725 0.144272
C -1.151976 -3.799531 0.135790
C -4.066221 0.484346 2.057838
C -2.592205 -4.008639 -1.825552
C -3.175406 2.586364 1.190475
C -1.845214 -4.614423 -0.790332
C -3.939149 1.887259 2.155753
H 1.696576 1.517197 -1.207525
H 4.517044 -0.896027 -1.781833
H 3.972408 0.782375 -2.038370
H 2.021591 -0.740502 -2.176290
H 2.369911 -1.427974 -0.570887
H 1.815968 3.205241 0.635802
H 0.383121 2.219679 1.097337
H 1.604449 2.617612 2.320786
H 0.810784 -0.025015 2.166388
H 2.172774 -1.044464 1.631492
H 2.431384 0.204393 2.881490
H 4.070432 -1.609387 0.942427
H 5.763462 -1.463176 0.404667
H 5.226516 -0.626674 1.885311
H 6.606635 1.153863 0.492770
H 6.455173 0.435877 -1.126566
H 5.731052 2.043133 -0.801145
H 3.695434 2.864508 2.190195
H 5.295138 2.406586 1.596053
H 4.440423 1.335188 2.747138
H -2.163303 0.396689 -3.050264
H -0.662359 -1.769288 0.744306
H -3.539907 -1.306115 0.941204
H -3.229993 -2.115181 -2.723260
H -1.982523 2.436517 -0.617510
H -0.574660 -4.259030 0.946315
H -4.665658 -0.064329 2.793008
H -3.138923 -4.629781 -2.544136
H -3.079020 3.676269 1.251248
H -1.804779 -5.706161 -0.703372
H -4.432755 2.431622 2.968687


