%chk=000046952.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046952

1 1
 O   -2.771100      0.5895000     -0.8466000    
 O   -3.181200     -0.8054000      0.9679000    
 N    2.714000     -0.2807000     -0.1353000    
 N   -4.931300      0.1881000     -0.1862000    
 C    2.993800     -0.5195000       1.345900    
 C    3.558900      0.9066000     -0.5928000    
 C    1.215400     -2.9600000E-02 -0.3191000    
 C    3.113300      -1.496700     -0.9663000    
 C   0.6628000       1.015500      0.3423000    
 C    2.185800      -1.707500       1.820300    
 C    5.021100      0.5984000     -0.3559000    
 C   0.5625000     -0.8888000      -1.141100    
 C  -0.7039000       1.228200      0.1617000    
 C    1.425900       1.935300       1.238300    
 C  -0.8042000     -0.6761000      -1.321700    
 C   -1.437500      0.3823000     -0.6702000    
 C   -3.602900     -8.1500001E-02  7.0699997E-02
 C   -6.021300     -0.3582000      0.5882000    
 H    4.040300     -0.8277000       1.441600    
 H    2.868400      0.3264000       2.007800    
 H    3.389100      0.9968000      -1.674700    
 H    3.297800       1.876100     -0.1923000    
 H    3.085000      -1.247100      -2.033000    
 H    4.130100      -1.796200     -0.6977000    
 H    2.505700      -2.374700     -0.7278000    
 H    2.397200      -1.866100       2.885300    
 H    1.104200      -1.566000       1.750100    
 H    2.456600      -2.645800       1.330000    
 H    5.400700     -0.2929000     -0.8569000    
 H    5.606100       1.424300     -0.7820000    
 H    5.297900      0.5787000      0.7012000    
 H   0.9590000      -1.712000      -1.716000    
 H   -1.202900       2.051500      0.6677000    
 H    1.168800       2.962700      0.9430000    
 H    1.029500       1.804600       2.254900    
 H    2.496600       1.973400       1.360800    
 H   -1.370200      -1.333100      -1.977000    
 H   -5.154900      0.8043000     -0.9616000    
 H   -6.592600      0.4739000       1.006900    
 H   -5.656300      -1.000000       1.393400    
 H   -6.661900     -0.9343000     -8.3899997E-02


%chk=000046952-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046952

1 1
O -2.886392 -0.349169 -0.667709
O -3.590480 1.169784 1.053253
N 2.853745 -0.395252 -0.145195
N -5.087606 0.103228 -0.417419
C 3.426057 -0.648279 1.284367
C 3.348241 0.982812 -0.707466
C 1.313845 -0.362233 -0.169483
C 3.425142 -1.494791 -1.042560
C 0.552396 0.459310 0.721336
C 2.835142 -1.878347 1.979300
C 4.866993 1.185935 -0.746370
C 0.656171 -1.123105 -1.167023
C -0.859055 0.469470 0.565171
C 1.069508 1.314763 1.876615
C -0.739697 -1.099028 -1.304088
C -1.507236 -0.295938 -0.432543
C -3.866383 0.404742 0.103462
C -6.330589 0.684118 0.111750
H 4.515140 -0.755155 1.153976
H 3.245267 0.263593 1.866819
H 2.908283 1.045630 -1.717280
H 2.868320 1.752876 -0.086715
H 3.225745 -1.260932 -2.097605
H 4.511125 -1.536826 -0.881855
H 2.979474 -2.461479 -0.774171
H 3.252585 -1.927136 3.000560
H 1.737947 -1.821999 2.067740
H 3.100892 -2.824282 1.478737
H 5.388169 0.470902 -1.403823
H 5.050981 2.192232 -1.163501
H 5.334106 1.166462 0.252293
H 1.206457 -1.755453 -1.864296
H -1.464517 1.083667 1.233616
H 0.268648 1.991399 2.212815
H 1.343205 0.694833 2.751265
H 1.934645 1.954942 1.631123
H -1.239193 -1.690154 -2.075670
H -5.121178 -0.548872 -1.202567
H -6.848058 1.274276 -0.664650
H -6.075864 1.348167 0.951624
H -7.007683 -0.108015 0.476067


