%chk=000046453.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046453

0 1
 O    2.619900      -1.744100     -0.1324000    
 O   -1.577000       2.727300      -1.375600    
 O   -1.751600       2.674800      0.8121000    
 O    3.877900       1.050700       1.203600    
 O    4.045100       1.154700     -0.9828000    
 N   -3.064300      0.2177000      0.4713000    
 N   -1.261600       2.253200     -0.2604000    
 N    3.380200      0.9411000      5.8300000E-02
 C   -2.170800     -0.5230000     -0.4258000    
 C   -2.445500      -2.017800     -0.1951000    
 C  -0.7015000     -0.1571000     -0.2738000    
 C   -1.428400      -2.872900     -0.9370000    
 C  -3.3399999E-02  -2.617700     -0.3776000    
 C   0.3006000      -1.149900     -0.2806000    
 C  -0.3084000       1.192300     -0.2098000    
 C    1.650200     -0.7799000     -0.1554000    
 C    2.015600      0.5610000     -6.4000003E-02
 C    1.036900       1.547100     -9.8600000E-02
 C   -2.707800     -3.9299998E-02   1.863700    
 C   -4.453900     -0.1518000      0.2172000    
 C    2.977700      -2.266600       1.143000    
 H   -2.426500     -0.2844000      -1.468500    
 H   -3.430600      -2.307600     -0.5785000    
 H   -2.399000      -2.328700      0.8529000    
 H   -1.455600      -2.637300      -2.008500    
 H   -1.677800      -3.935200     -0.8349000    
 H   0.6876000      -3.134900      -1.021600    
 H   3.6600001E-02  -3.054700      0.6260000    
 H    1.321100       2.596600     -4.0399998E-02
 H   -3.232500      0.6924000       2.491600    
 H   -1.646700      0.1005000       2.091600    
 H   -3.014100      -1.020200       2.241400    
 H   -5.108300      0.5753000      0.7133000    
 H   -4.743400      -1.136500      0.6001000    
 H   -4.698000     -9.4700001E-02 -0.8499000    
 H    4.022800      -2.585800       1.101300    
 H    2.358500      -3.138700       1.370800    
 H    2.871300      -1.524000       1.940700    


%chk=000046453-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046453

0 1
O 2.712293 -1.725065 -0.167763
O -2.201023 2.029236 -1.485599
O -1.640078 2.959491 0.537902
O 4.153014 0.483920 0.784095
O 3.473080 2.339529 -0.350506
N -3.000233 0.100426 0.546936
N -1.554261 2.029638 -0.356657
N 3.261375 1.167764 0.149896
C -2.217629 -0.776003 -0.352476
C -2.399331 -2.300726 -0.134863
C -0.746278 -0.352480 -0.268965
C -1.325186 -3.082361 -0.920834
C 0.078500 -2.770436 -0.360557
C 0.327497 -1.274025 -0.222047
C -0.458261 1.032770 -0.215823
C 1.667259 -0.800402 -0.073901
C 1.902552 0.601647 0.004751
C 0.840798 1.527551 -0.078280
C -2.817751 -0.057683 1.994364
C -4.340986 0.472793 0.086613
C 3.197710 -2.344612 1.090320
H -2.560130 -0.528988 -1.378610
H -3.416029 -2.595076 -0.453200
H -2.308727 -2.542530 0.942566
H -1.372472 -2.805786 -1.992912
H -1.515595 -4.169566 -0.859650
H 0.872271 -3.202785 -0.996060
H 0.185068 -3.256990 0.631556
H 1.044196 2.600429 -0.038703
H -3.147726 0.866829 2.501759
H -1.747616 -0.202311 2.226974
H -3.385732 -0.912077 2.429525
H -4.779755 1.199012 0.792844
H -5.042686 -0.388187 -0.001622
H -4.256824 0.966923 -0.900651
H 3.965266 -3.064577 0.771505
H 2.374618 -2.871423 1.609453
H 3.644113 -1.571971 1.736322


