%chk=000046606.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046606

1 1
 O    2.995600      0.3160000      0.8209000    
 O    2.942400     -0.9258000      -1.144100    
 N   -3.952000     -0.6421000     -0.1131000    
 N    4.650800      -1.215800      0.3984000    
 C   -2.440500     -0.5455000     -0.2621000    
 C   -1.888800      0.4530000      0.7629000    
 C   -4.292800      -1.153200       1.279400    
 C   -4.570200      0.7340000     -0.3137000    
 C   -4.504300      -1.603500      -1.155500    
 C   -1.861500      -1.938900     -5.4699998E-02
 C  -0.5498000       1.035500      0.3794000    
 C   0.6103000      0.3955000      0.7853000    
 C  -0.5057000       2.199100     -0.3720000    
 C    1.847500      0.9334000      0.4303000    
 C   0.7313000       2.736900     -0.7269000    
 C    1.907800       2.104000     -0.3259000    
 C    3.489400     -0.6462000     -8.1400000E-02
 C    5.390400      -2.236400     -0.3071000    
 H   -2.242600     -0.2073000      -1.287500    
 H   -1.776200     -2.2399999E-02   1.747000    
 H   -2.535500       1.312700      0.9483000    
 H   -3.870800     -0.5003000       2.045700    
 H   -5.384800      -1.131200       1.371000    
 H   -3.967800      -2.188500       1.401300    
 H   -5.641000      0.6036000     -0.5033000    
 H   -4.469400       1.336400      0.5918000    
 H   -4.101800       1.213600      -1.178200    
 H   -4.092900      -1.340000      -2.134200    
 H   -4.272100      -2.635700     -0.8834000    
 H   -5.594300      -1.499700      -1.172500    
 H   -1.947400      -2.310000      0.9704000    
 H  -0.7846000      -1.909800     -0.2621000    
 H   -2.246200      -2.693800     -0.7434000    
 H   0.5689000     -0.5143000       1.378200    
 H   -1.416400       2.697200     -0.6918000    
 H   0.7785000       3.647900      -1.316200    
 H    2.868200       2.528400     -0.6059000    
 H    5.005600     -0.8996000       1.295600    
 H    4.910000      -2.494900      -1.253600    
 H    5.447900      -3.119900      0.3333000    
 H    6.398700      -1.859100     -0.4936000    


%chk=000046606-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046606

1 1
O 3.159820 0.502411 0.265460
O 2.301430 -1.669828 -0.252792
N -3.906812 -0.711466 -0.077414
N 4.568176 -1.270492 0.250091
C -2.360469 -0.359641 -0.285229
C -1.810847 0.513536 0.884871
C -4.159179 -1.348303 1.284926
C -4.744930 0.560277 -0.203680
C -4.374379 -1.676009 -1.167647
C -1.517615 -1.623658 -0.515850
C -0.520104 1.205903 0.452089
C 0.718631 0.553701 0.648111
C -0.552942 2.465905 -0.196692
C 1.898557 1.129294 0.130897
C 0.646148 3.058600 -0.654550
C 1.878723 2.386017 -0.509605
C 3.263445 -0.924940 0.057404
C 5.051282 -2.649559 0.102622
H -2.374814 0.251706 -1.208415
H -1.617417 -0.130522 1.762099
H -2.543260 1.283983 1.185792
H -3.932213 -0.623222 2.078527
H -5.218182 -1.644497 1.345872
H -3.519955 -2.235875 1.394497
H -5.807177 0.302581 -0.069943
H -4.447843 1.285679 0.564884
H -4.590278 0.992491 -1.204218
H -4.082726 -1.277687 -2.151423
H -3.917061 -2.661790 -1.012505
H -5.470675 -1.764918 -1.111071
H -1.550604 -2.321728 0.340377
H -0.462234 -1.322414 -0.631382
H -1.788031 -2.165299 -1.436087
H 0.769149 -0.402764 1.174195
H -1.505067 2.994363 -0.330846
H 0.622169 4.041017 -1.136616
H 2.812940 2.815226 -0.882550
H 5.220529 -0.521250 0.487505
H 4.197496 -3.290265 -0.166099
H 5.489559 -3.016184 1.047723
H 5.810657 -2.717079 -0.696327


