%chk=000005577.chk
%nprocshared=12
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005577

0 1
 O    5.159600      0.4329000      0.7065000    
 O   -4.511600      -2.215400       1.804500    
 O   -4.814500     -0.1745000      -2.517400    
 O   -5.653600      -2.103800     -0.7162000    
 O   -1.477000       1.851500       1.925600    
 N    6.975500      -2.391100     -0.8143000    
 N  -0.8770000       2.091800     -0.3018000    
 C    6.484900      -1.502500      0.2387000    
 C    1.509100       2.340300      0.1214000    
 C   0.2006000       3.024200     -8.7700002E-02
 C    5.627500     -0.3940000     -0.3509000    
 C    3.956800       1.060900      0.5139000    
 C   -2.693900      0.6057000      0.3555000    
 C    1.913100       1.987500       1.409000    
 C    2.329100       2.053400     -0.9700000    
 C    3.136900       1.347700       1.605200    
 C    3.552900       1.413800     -0.7738000    
 C   -1.636600       1.576200      0.7394000    
 C   -3.267700      0.6656000     -0.9144000    
 C   -3.114600     -0.3640000       1.265800    
 C   -4.109100      -1.273500      0.9062000    
 C   -4.262100     -0.2441000      -1.274100    
 C   -4.682900      -1.213500     -0.3638000    
 C    8.119800      -1.790100      -1.498500    
 C    7.339800      -3.692700     -0.2558000    
 C   -3.874400      -2.208100       3.080400    
 C   -4.327700      0.8459000      -3.386800    
 C   -7.002800      -1.730200     -0.4465000    
 H    5.848500      -2.057200      0.9423000    
 H    7.298100      -1.088100      0.8494000    
 H   0.2442000       3.679600     -0.9653000    
 H  -3.7099998E-02   3.666400      0.7689000    
 H    6.204200      0.2312000      -1.040400    
 H    4.795700     -0.8620000     -0.8951000    
 H    1.287300       2.207600       2.269500    
 H    2.027100       2.327100      -1.977500    
 H   -1.001900       1.755700      -1.250500    
 H    3.446900       1.075700       2.610500    
 H    4.172500       1.233800      -1.647300    
 H   -2.951900       1.456300      -1.582900    
 H   -2.632500     -0.3718000       2.237200    
 H    7.847700     -0.8571000      -2.001300    
 H    8.485900      -2.459700      -2.285600    
 H    8.952400      -1.585800     -0.8153000    
 H    6.469000      -4.174500      0.2027000    
 H    8.129100      -3.611600      0.5004000    
 H    7.687400      -4.367600      -1.046100    
 H   -2.803700      -2.424300       2.998700    
 H   -4.073600      -1.279700       3.626500    
 H   -4.317500      -3.020600       3.665700    
 H   -4.551400       1.846300      -3.000800    
 H   -3.264800      0.7114000      -3.615400    
 H   -4.868800      0.7455000      -4.333700    
 H   -7.154300      -1.581800      0.6273000    
 H   -7.266900     -0.8188000     -0.9921000    
 H   -7.656100      -2.540000     -0.7826000    


%chk=000005577-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000005577

0 1
O 5.024260 -1.059084 0.184707
O -6.126091 -0.803413 2.169947
O -4.953255 -0.708215 -2.463536
O -6.569910 -1.539883 -0.502605
O -1.897971 2.168390 2.034497
N 8.432280 -1.608371 -1.240700
N -0.881089 1.589365 0.023066
C 7.206754 -1.859484 -0.447010
C 1.600423 1.451383 0.239169
C 0.360379 2.333562 0.303606
C 6.179537 -0.741757 -0.673484
C 3.927767 -0.184775 0.151499
C -3.156978 0.772730 0.491827
C 1.696772 0.278844 1.038014
C 2.688453 1.781370 -0.599647
C 2.843034 -0.532477 0.998131
C 3.852251 0.978423 -0.652707
C -1.947448 1.565704 0.912098
C -3.422083 0.411992 -0.852583
C -4.054864 0.399537 1.515190
C -5.206303 -0.355421 1.208480
C -4.586374 -0.329251 -1.166361
C -5.492682 -0.729671 -0.138405
C 9.348013 -0.636976 -0.606750
C 9.133558 -2.846863 -1.635330
C -5.834011 -0.494499 3.574153
C -4.032679 -0.366097 -3.548517
C -7.927132 -1.067583 -0.152104
H 6.756483 -2.812850 -0.776238
H 7.410885 -1.955002 0.647012
H 0.463959 3.177382 -0.407108
H 0.220027 2.763403 1.313177
H 6.588885 0.250377 -0.394561
H 5.877120 -0.717577 -1.738471
H 0.863219 0.007294 1.696250
H 2.634466 2.681570 -1.225143
H -0.897796 0.985963 -0.799779
H 2.926753 -1.434664 1.611930
H 4.674429 1.263572 -1.315430
H -2.770111 0.757898 -1.660200
H -3.816058 0.717689 2.533441
H 8.818393 0.305243 -0.383361
H 10.174304 -0.399930 -1.300470
H 9.793579 -1.015565 0.348218
H 8.442563 -3.510336 -2.184396
H 9.552114 -3.419857 -0.769341
H 9.971763 -2.596183 -2.310473
H -4.866227 -0.931652 3.884614
H -5.822046 0.597603 3.752139
H -6.652993 -0.957543 4.143906
H -3.923441 0.731130 -3.659642
H -3.036626 -0.825785 -3.393417
H -4.495360 -0.783353 -4.454720
H -8.049442 -0.996501 0.941315
H -8.123645 -0.086759 -0.625601
H -8.604209 -1.827149 -0.570996


