%chk=000125597.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000125597

0 1
 O    1.996500     -0.8271000      0.7390000    
 O    5.319800      0.5024000      0.9538000    
 O  -0.5899000      0.4768000      -1.950300    
 N    4.476500      -1.383200     -9.0200000E-02
 N    1.853000      0.9400000     -0.7704000    
 N   -1.581300      0.8321000      0.1464000    
 N    7.057000     -0.7040000       2.389300    
 C    3.602600     -0.6812000      -1.021100    
 C    3.223200      -1.729000      -2.061100    
 C    3.285600      -3.040700      -1.282500    
 C    4.448200      -2.824400     -0.3257000    
 C    2.410600     -0.2139000     -0.2413000    
 C   0.6852000       1.579400     -0.2185000    
 C   0.6665000       3.107700     -0.4553000    
 C    5.324800     -0.7175000      0.7809000    
 C    1.893900       3.830000      0.1423000    
 C   0.5548000       3.463500      -1.945800    
 C  -0.5548000      0.8853000     -0.7929000    
 C    6.285500      -1.591500       1.546900    
 C    2.110200       3.553500       1.623200    
 C   -2.870500      0.2715000     -1.3900000E-02
 C   -3.782000      0.3050000       1.041800    
 C   -3.228300     -0.3140000      -1.224600    
 C   -5.065000     -0.2483000      0.8989000    
 C   -5.428800     -0.8435000     -0.3324000    
 C   -4.498700     -0.8682000      -1.384500    
 C   -5.995100     -0.2231000       1.950900    
 C   -6.711700      -1.396700     -0.4753000    
 C   -7.265200     -0.7776000       1.791400    
 C   -7.622800      -1.363400      0.5808000    
 H    4.135100      0.1699000      -1.459500    
 H    2.241600      -1.564500      -2.515900    
 H    3.974100      -1.747200      -2.860500    
 H    3.429700      -3.911700      -1.927700    
 H    2.355600      -3.186600     -0.7204000    
 H    5.399800      -3.110500     -0.7865000    
 H    4.327500      -3.370200      0.6140000    
 H   0.6965000       1.385100      0.8610000    
 H  -0.2300000       3.510100      3.6400001E-02
 H    2.238000       1.309200      -1.634200    
 H    2.803000       3.555300     -0.4064000    
 H    1.766300       4.911700      9.3000000E-03
 H    1.403800       3.088700      -2.525200    
 H  -0.3654000       3.069000      -2.386500    
 H   0.5254000       4.551500      -2.074800    
 H    6.939200      -2.132600      0.8571000    
 H    5.728400      -2.300000       2.165700    
 H    1.197900       3.743600       2.197200    
 H    2.897400       4.207000       2.013400    
 H    2.427700       2.521900       1.800400    
 H   -1.405300       1.241300       1.061300    
 H    7.623700     -8.2599998E-02   1.812800    
 H    7.716000      -1.249400       2.943600    
 H   -3.493700      0.7651000       1.985800    
 H   -2.579000     -0.3808000      -2.086000    
 H   -4.757800      -1.321500      -2.339200    
 H   -5.737300      0.2295000       2.906200    
 H   -7.013000      -1.859600      -1.412700    
 H   -7.975200     -0.7518000       2.613000    
 H   -8.611900      -1.794900      0.4574000    


%chk=000125597-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000125597

0 1
O 2.212247 -2.072060 1.390819
O 3.632478 0.426675 -2.146413
O -0.486360 0.300901 -1.699661
N 4.722195 -1.036964 -0.713917
N 1.735212 -0.442209 -0.215921
N -1.830414 0.250054 0.233633
N 5.668516 2.195762 -2.250206
C 3.577460 -2.002333 -0.682294
C 4.230290 -3.306879 -0.182223
C 5.372837 -2.812796 0.742695
C 5.906567 -1.544839 0.034080
C 2.445337 -1.510977 0.270548
C 0.606505 0.143864 0.507832
C 0.932862 1.562323 1.109164
C 4.684901 0.090914 -1.495119
C 2.008359 1.473643 2.225157
C 1.351260 2.571238 0.013639
C -0.611121 0.227036 -0.442366
C 5.961592 0.943564 -1.566867
C 1.590230 0.661485 3.470951
C -3.148960 0.399984 -0.285053
C -4.218162 0.391070 0.624790
C -3.403158 0.556984 -1.691982
C -5.568139 0.536954 0.179835
C -5.828722 0.697405 -1.237081
C -4.714914 0.701428 -2.139181
C -6.677477 0.530450 1.091267
C -7.181663 0.844330 -1.686385
C -7.985382 0.675902 0.623630
C -8.241916 0.834464 -0.776653
H 3.161606 -2.080685 -1.703948
H 3.503151 -3.928565 0.361770
H 4.633291 -3.877241 -1.038815
H 6.165682 -3.565345 0.886653
H 4.950606 -2.552636 1.728092
H 6.726677 -1.788687 -0.671176
H 6.280636 -0.788769 0.748089
H 0.381453 -0.546658 1.343570
H -0.007823 1.927207 1.577773
H 2.004738 -0.053636 -1.136304
H 2.935853 1.046073 1.794786
H 2.256317 2.510928 2.527490
H 2.309814 2.280039 -0.453634
H 0.598229 2.648800 -0.790357
H 1.485372 3.575019 0.456281
H 6.745098 0.322817 -2.069432
H 6.326888 1.112280 -0.529937
H 0.629223 1.027331 3.883234
H 2.349086 0.754982 4.269534
H 1.493662 -0.413737 3.237799
H -1.774148 0.138910 1.249607
H 4.768291 2.184376 -2.739513
H 6.439063 2.638235 -2.748017
H -4.027812 0.270287 1.700103
H -2.559109 0.555258 -2.383373
H -4.905684 0.820443 -3.212412
H -6.484337 0.408821 2.164107
H -7.372795 0.965024 -2.759479
H -8.824463 0.669170 1.328197
H -9.273124 0.947482 -1.128503


