%chk=000047409.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047409

0 1
 O    4.457300       2.268600     -6.4099997E-02
 O   -2.139900       4.277700     -0.3854000    
 O   -3.476300       1.902900      0.2712000    
 O   -4.989600      -3.730400     -0.8109000    
 O   -3.805100      -2.437500      -2.131800    
 N   0.6927000       1.911800     -0.7480000    
 N   -4.442700      -2.631000      -1.068400    
 C    3.081900      0.3019000      2.0500001E-02
 C    1.779100      0.3810000      0.8571000    
 C    2.737200      0.6917000      -1.439800    
 C    1.011400       1.694200      0.6661000    
 C    1.916500       1.982500      -1.551000    
 C    3.770800      -1.072600      6.0300000E-02
 C    4.056300       1.310900      0.5953000    
 C  -0.1005000       3.129600     -0.9135000    
 C   -1.417000       3.068900     -0.1354000    
 C    3.200500      -2.112300      0.7899000    
 C    4.962000      -1.270100     -0.6332000    
 C    4.506800       1.084700       2.013100    
 C   -2.298100       1.885300     -0.5289000    
 C    3.825700      -3.358700      0.8261000    
 C    5.587100      -2.516600     -0.5971000    
 C    5.019100      -3.560800      0.1325000    
 C   -4.061000      0.6925000      0.5318000    
 C   -3.951100     -0.3405000     -0.3932000    
 C   -4.761900      0.5077000       1.718900    
 C   -4.548800      -1.572600     -0.1276000    
 C   -5.359300     -0.7244000       1.984400    
 C   -5.253000      -1.764500       1.061200    
 H    1.961700      0.2316000       1.927700    
 H    1.095200     -0.4224000      0.5468000    
 H    3.641700      0.8088000      -2.050300    
 H    2.165300     -0.1250000      -1.903800    
 H    1.583300       2.534000       1.081000    
 H   0.1082000       1.586700       1.273800    
 H    1.646300       2.105800      -2.607700    
 H    2.511000       2.862800      -1.283900    
 H   0.4612000       4.021700     -0.6036000    
 H  -0.3313000       3.279200      -1.977000    
 H   -1.255700       3.073100      0.9464000    
 H    2.281900      -2.010700       1.355800    
 H    5.425800     -0.4700000      -1.202900    
 H    5.374400       1.723200       2.209800    
 H    4.817900      5.4499999E-02   2.190900    
 H    3.716700       1.368200       2.711600    
 H   -2.596200       1.971000      -1.580700    
 H   -1.732600      0.9586000     -0.3773000    
 H    3.385500      -4.171700       1.396100    
 H    6.517100      -2.673700      -1.135700    
 H    5.506400      -4.530900      0.1616000    
 H   -2.336700       4.317500      -1.336900    
 H   -3.433800     -0.1859000      -1.335400    
 H   -4.847400       1.315100       2.440600    
 H   -5.907500     -0.8733000       2.910200    
 H   -5.731600      -2.710400       1.301600    


%chk=000047409-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047409

0 1
O 4.837466 1.910281 -1.006856
O -2.211934 4.187056 0.207695
O -3.325960 1.462674 0.824811
O -5.939274 -3.336255 -1.862116
O -4.129762 -2.197418 -2.652668
N 0.750000 1.866267 -0.326239
N -5.060457 -2.394421 -1.777322
C 3.283866 0.317396 0.053166
C 2.269868 0.613734 1.194189
C 2.505163 0.368255 -1.296963
C 1.498030 1.925835 0.954375
C 1.684065 1.661222 -1.468784
C 3.975584 -1.062097 0.208008
C 4.447529 1.360809 0.058183
C -0.143591 3.032790 -0.520015
C -1.466888 2.921104 0.281601
C 3.697544 -1.945183 1.282472
C 4.929460 -1.466405 -0.766156
C 5.132617 1.657905 1.386461
C -2.282342 1.714436 -0.185939
C 4.340138 -3.201603 1.372326
C 5.573640 -2.718206 -0.676405
C 5.279528 -3.595091 0.393883
C -4.211436 0.410681 0.600733
C -4.153400 -0.458436 -0.513299
C -5.222276 0.242264 1.585978
C -5.121719 -1.482559 -0.605460
C -6.168713 -0.791780 1.458340
C -6.134087 -1.675336 0.355380
H 2.769341 0.654906 2.179772
H 1.532240 -0.210193 1.228433
H 3.210389 0.288452 -2.141717
H 1.824984 -0.503459 -1.330939
H 2.203298 2.799111 0.965078
H 0.784745 2.081058 1.783753
H 1.084374 1.583752 -2.394911
H 2.377596 2.527188 -1.589767
H 0.336088 3.999689 -0.235429
H -0.387419 3.102397 -1.600494
H -1.262051 2.811035 1.359768
H 2.973596 -1.667313 2.054119
H 5.174872 -0.792113 -1.595095
H 6.106962 2.135400 1.198953
H 5.269436 0.740282 1.984618
H 4.513060 2.356594 1.982025
H -2.757165 1.911657 -1.171817
H -1.607171 0.839756 -0.270005
H 4.104682 -3.872073 2.206722
H 6.305317 -3.008360 -1.438695
H 5.776992 -4.568655 0.464524
H -2.500882 4.340761 -0.728914
H -3.398190 -0.378734 -1.298028
H -5.241881 0.934110 2.433199
H -6.942475 -0.910597 2.223348
H -6.856496 -2.484865 0.230923


