%chk=000046012.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046012

1 1
 O    1.815400     -0.1503000     -0.6282000    
 O    2.098100      -1.729800       1.039000    
 N   0.3398000       2.145100      0.1276000    
 N    3.978700     -0.8404000     -1.2000001E-03
 C   -3.762600     -0.6308000      8.3099999E-02
 C  -0.2902000      0.8584000     -8.1400000E-02
 C   -2.243200     -0.4943000     -0.1095000    
 C   -1.668600      0.7351000      9.3300000E-02
 C  -0.6952000       3.231100      0.5355000    
 C    1.071000       2.640600      -1.151800    
 C    1.423200       2.175300       1.250500    
 C   0.4677000     -0.2519000     -0.4531000    
 C   -4.192500      -2.087600     -0.1941000    
 C   -4.497200      0.3105000     -0.8959000    
 C   -4.246500     -0.2753000       1.507300    
 C   -1.531100      -1.608800     -0.4756000    
 C  -0.1527000      -1.485500     -0.6503000    
 C    2.601700     -0.9736000      0.2091000    
 C    4.918500      -1.624800      0.7869000    
 C    4.565700      5.7000000E-02 -0.9910000    
 H   -2.312400       1.551300      0.3886000    
 H   -1.419300       3.359300     -0.2758000    
 H   -1.146300       2.958500       1.495200    
 H  -0.1568000       4.177400      0.6601000    
 H    1.962800       2.044200      -1.341900    
 H   0.3659000       2.579600      -1.986500    
 H    1.366700       3.682200     -0.9890000    
 H   0.9801000       1.738700       2.150400    
 H    2.303700       1.617300      0.9340000    
 H    1.706300       3.217500       1.428700    
 H   -3.744700      -2.801900      0.5073000    
 H   -3.988500      -2.399300      -1.225600    
 H   -5.278900      -2.187300     -6.8400003E-02
 H   -4.187600      0.1220000      -1.930800    
 H   -5.582200      0.1608000     -0.8453000    
 H   -4.308700       1.368500     -0.6834000    
 H   -4.038100      0.7696000       1.762000    
 H   -3.742700     -0.8980000       2.255800    
 H   -5.326500     -0.4292000       1.613900    
 H   -1.936500      -2.596000     -0.6500000    
 H   0.4203000      -2.356100     -0.9592000    
 H    4.405300      -2.259600       1.513500    
 H    5.586600     -0.9420000       1.319700    
 H    5.502300      -2.257200      0.1118000    
 H    5.147400      0.8200000     -0.4660000    
 H    3.809600      0.5464000      -1.606300    
 H    5.226300     -0.5221000      -1.643000    


%chk=000046012-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046012

1 1
O 1.978571 0.117869 -0.433540
O 2.506946 -0.886872 1.645115
N 0.279256 2.371160 0.360370
N 4.043505 -0.942804 -0.144573
C -3.778365 -0.708678 -0.046452
C -0.293418 0.989139 0.048450
C -2.246023 -0.520148 -0.131953
C -1.682992 0.763196 0.102348
C -0.805708 3.414906 0.625357
C 1.112896 2.882346 -0.827819
C 1.146191 2.287307 1.630865
C 0.581897 -0.085965 -0.267577
C -4.200093 -2.170236 -0.344098
C -4.474727 0.224781 -1.083401
C -4.260934 -0.342008 1.390706
C -1.352972 -1.578992 -0.427585
C 0.035870 -1.361128 -0.499991
C 2.863325 -0.648622 0.467979
C 5.109940 -1.585811 0.657124
C 4.356419 -0.675653 -1.562638
H -2.367650 1.581699 0.333709
H -1.447318 3.516904 -0.261610
H -1.399681 3.122289 1.502588
H -0.302410 4.372010 0.829049
H 1.927077 2.171944 -1.015141
H 0.453660 2.947098 -1.706384
H 1.510316 3.876867 -0.571597
H 0.498654 1.988524 2.468246
H 1.926862 1.530440 1.496159
H 1.588485 3.278912 1.815576
H -3.770604 -2.882151 0.384456
H -3.909320 -2.487495 -1.362568
H -5.298620 -2.254437 -0.275618
H -4.158836 -0.017141 -2.114285
H -5.570458 0.098277 -1.023194
H -4.255411 1.292745 -0.898473
H -4.034953 0.708410 1.652953
H -3.788594 -0.993575 2.147762
H -5.355604 -0.471655 1.462486
H -1.735946 -2.585348 -0.610484
H 0.715617 -2.185292 -0.739885
H 4.770073 -1.696642 1.696726
H 6.024913 -0.967132 0.632836
H 5.342465 -2.583834 0.244459
H 5.139328 0.101098 -1.644752
H 3.458117 -0.341360 -2.097101
H 4.734356 -1.600345 -2.034604


