%chk=000046657.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046657

0 1
 O    3.031500     -0.7317000      0.3386000    
 O    3.765100      -2.362700      -1.112900    
 N    2.126100       2.209200      -1.055000    
 C    2.438800       2.082700      0.3741000    
 C    2.337700       3.444100       1.075800    
 C   0.9639000       4.074400      0.8638000    
 C   0.6190000       4.119100     -0.6207000    
 C   0.7818000       2.746000      -1.268100    
 C    3.843800       1.503300      0.5287000    
 C    3.982000      0.1782000     -0.1976000    
 C    1.939200      -2.834900      0.4398000    
 C    3.024200      -1.988000     -0.2130000    
 C   0.5713000      -2.181200      0.3306000    
 C    1.948600      -4.257600     -0.1266000    
 C  -8.2699999E-02  -1.801800       1.485900    
 C   2.1600001E-02  -1.985600     -0.9208000    
 C   -1.913700     -0.9941000      0.1322000    
 C   -1.338100      -1.202000       1.385600    
 C   -1.233800      -1.385900      -1.020900    
 C   -3.215700     -0.3721000      2.8300000E-02
 C   -4.367700      -1.158500      4.0399998E-02
 C   -3.319100       1.014500     -8.2099997E-02
 C   -5.623000     -0.5584000     -5.7700001E-02
 C   -4.574500       1.614600     -0.1803000    
 C   -5.726500      0.8283000     -0.1680000    
 H    1.716000       1.398900      0.8392000    
 H    2.521800       3.328000       2.150400    
 H    3.108800       4.125400      0.6926000    
 H   0.2062000       3.487900       1.397900    
 H   0.9450000       5.085500       1.285100    
 H  -0.4107000       4.470700     -0.7509000    
 H    1.271100       4.843300      -1.125200    
 H   3.2299999E-02   2.048900     -0.8744000    
 H   0.6019000       2.833800      -2.345100    
 H    4.045300       1.352900       1.597000    
 H    4.599000       2.203100      0.1500000    
 H    2.163400       1.296300      -1.504700    
 H    4.987800     -0.2159000     -5.2000000E-03
 H    3.872200      0.2691000      -1.283000    
 H    2.225100      -2.918800       1.497600    
 H    1.763300      -4.274800      -1.206300    
 H    1.183400      -4.876100      0.3555000    
 H    2.921300      -4.733400      4.1999999E-02
 H   0.3562000      -1.957900       2.466600    
 H   0.5417000      -2.279100      -1.827400    
 H   -1.854100     -0.9021000       2.294700    
 H   -1.667100      -1.229200      -2.006000    
 H   -4.305100      -2.240800      0.1261000    
 H   -2.431800       1.643000     -9.1600001E-02
 H   -6.520000      -1.170600     -4.8099998E-02
 H   -4.655000       2.694300     -0.2658000    
 H   -6.703900       1.295600     -0.2443000    


%chk=000046657-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046657

0 1
O 3.421598 -0.785909 0.278283
O 3.125415 -2.218684 -1.539529
N 2.040686 2.332506 -0.964334
C 2.730569 2.103095 0.333348
C 2.801346 3.444445 1.100776
C 1.396308 4.061563 1.287065
C 0.685378 4.208422 -0.078066
C 0.657795 2.851839 -0.811950
C 4.149673 1.536278 0.104636
C 4.201163 0.165168 -0.574819
C 1.956414 -2.663985 0.608200
C 2.894141 -1.915282 -0.345821
C 0.538784 -2.106218 0.404662
C 2.038320 -4.190165 0.369374
C -0.138039 -1.444342 1.457589
C -0.117995 -2.227192 -0.847405
C -2.101788 -1.044153 0.021028
C -1.436567 -0.925944 1.271487
C -1.413003 -1.705787 -1.033604
C -3.470424 -0.487676 -0.181948
C -4.398685 -1.124696 -1.051739
C -3.884660 0.697745 0.486884
C -5.692952 -0.596875 -1.245966
C -5.179356 1.225488 0.295751
C -6.091218 0.581373 -0.572579
H 2.162728 1.377138 0.969828
H 3.283761 3.277494 2.084104
H 3.439249 4.144612 0.524742
H 0.791028 3.402417 1.944343
H 1.470157 5.042407 1.794598
H -0.348771 4.580403 0.056405
H 1.231307 4.940560 -0.704003
H 0.003378 2.148246 -0.235037
H 0.215163 2.967544 -1.818505
H 4.663601 1.471231 1.082760
H 4.719218 2.247263 -0.526813
H 2.050977 1.490824 -1.557160
H 5.236053 -0.215790 -0.646115
H 3.768475 0.160160 -1.591645
H 2.277340 -2.425240 1.637317
H 1.800283 -4.435514 -0.679121
H 1.322945 -4.714825 1.025919
H 3.054500 -4.567885 0.581917
H 0.351562 -1.340419 2.433436
H 0.398685 -2.708172 -1.686082
H -1.950102 -0.449825 2.114388
H -1.884146 -1.781327 -2.020174
H -4.115227 -2.056035 -1.555210
H -3.178057 1.225340 1.137732
H -6.393572 -1.109660 -1.914618
H -5.473438 2.144636 0.815050
H -7.096099 0.991306 -0.722583


