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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><A name=OLE_LINK2><SPAN
style="COLOR: black"><FONT size=3><FONT face="Times New Roman">Dear WIEN2k
users!<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office"
/><o:p></o:p></FONT></FONT></SPAN></A></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><FONT size=3><FONT
face="Times New Roman">I am trying to initialize my system to calculate
electronic structure of CO, atomic O on Pd(111) surface. The problem I am facing
is with dstart. Program finishes dstart but also create dstart.error file which
says ERROR in dstart. Then looking at my case.outputd files shows me that it did
not finishes successfully as there in no information about C and two O atoms at
the end of file which should be there. And of course due to that no case.clmsum
file is generated. I am not sure what might be causing this problem. As before
that I do not get even a warning in any other stage of initialization. But still
I have a strong suspicion that there is some thing wrong with C and two O atoms
but not sure what may be somebody can help me. I will highly appreciate his/her
help.<o:p></o:p></FONT></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><FONT size=3><FONT
face="Times New Roman">There are few things which I
tried<o:p></o:p></FONT></FONT></SPAN></SPAN></P>
<OL style="MARGIN-TOP: 0in" type=1>
<LI class=MsoNormal
style="MARGIN: 0in 0in 0pt; COLOR: black; mso-list: l1 level1 lfo1; tab-stops: list .5in"><FONT
size=3><FONT face="Times New Roman"><SPAN
style="mso-bookmark: OLE_LINK2">There was a warning in case.outputst file for
C and two O atoms</SPAN><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p></o:p></SPAN></SPAN></FONT></FONT></LI></OL>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">WARNING !!!! For good atomic total energies you should
probably change the radial mesh (reduce NRAD or increase R0), or increase
PARAMETERS NPT and NPT00<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>961<SPAN
style="mso-spacerun: yes"> </SPAN>RADIAL MESH POINTS REACH UP TO
3.37677640068292995<SPAN style="mso-spacerun: yes">
</SPAN>A.U.<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN
style="FONT-SIZE: 8pt; COLOR: black; FONT-FAMILY: CourierPS"><o:p><FONT
face="Times New Roman"> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN
style="FONT-SIZE: 8pt; COLOR: black; FONT-FAMILY: CourierPS"><o:p><FONT
face="Times New Roman"> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN><SPAN
style="mso-spacerun: yes"> </SPAN>C
1<SPAN
style="mso-spacerun: yes">
</SPAN>RHFS<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN
style="FONT-SIZE: 8pt; COLOR: black"><o:p><FONT
face="Times New Roman"> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><FONT size=3><FONT
face="Times New Roman"><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
style="COLOR: black">Same kind of warning for O 1( atom 32) and O2
(atom33)</SPAN></SPAN><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
style="COLOR: black; FONT-FAMILY: CourierPS"><o:p></o:p></SPAN></SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><FONT size=3><FONT
face="Times New Roman">Even though, it has been suggested in email archives that
this can be ignored and I did that but still problem with
dstart.<o:p></o:p></FONT></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt 0.25in"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><FONT size=3><FONT
face="Times New Roman">Then I got rid of these warnings by changing R0 from
0.0001 to 0.00005 for C, 0.0001 to 0.00001 for O 1 (atom 32), 0.0001 to 0.00001
and O 2 (atom 33). <o:p></o:p></FONT></FONT></SPAN></SPAN></P>
<OL style="MARGIN-TOP: 0in" type=1 start=2>
<LI class=MsoNormal
style="MARGIN: 0in 0in 0pt; COLOR: black; mso-list: l0 level1 lfo2; tab-stops: list .5in"><FONT
size=3><FONT face="Times New Roman"><SPAN style="mso-bookmark: OLE_LINK2">I
had to set RMT for C and O small as NN between atom 31 and 32 is just 2.19.
The difference between RMT of Pd and C and O looks rather large but from my
earlier experience for the calculations of C on Pd surface where I had almost
same difference in RMT’s,<SPAN style="mso-spacerun: yes"> </SPAN>I had
no problem with that. But to strike out this possibility I have tried a
smaller RMT for Pd i.e. 1.3 1.5 and 2.0 but still same problem with dstart.
</SPAN><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"><o:p></o:p></SPAN></SPAN></FONT></FONT></LI></OL>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><FONT size=3><FONT
face="Times New Roman">If anyone encountered this problem and know what other
things I should try please let me know. Any help will be greatly
appreciated.<o:p></o:p></FONT></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><?xml:namespace prefix = st1
/><st1:PersonName><SPAN style="mso-bookmark: OLE_LINK2"><SPAN
style="COLOR: black"><FONT size=3><FONT
face="Times New Roman">Faisal<o:p></o:p></FONT></FONT></SPAN></SPAN></st1:PersonName></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="COLOR: black"><FONT size=3><FONT
face="Times New Roman">Here is my case.struct file I have skiped atom 3 -27 to
save space.<o:p></o:p></FONT></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">copd111<SPAN
style="mso-spacerun: yes">
</SPAN><SPAN
style="mso-spacerun: yes"> </SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">P<SPAN style="mso-spacerun: yes">
</SPAN>LATTICE,NONEQUIV.ATOMS: 33<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">MODE OF CALC=RELA unit=ang<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>15.881971
10.587981 43.225250 90.000000 90.000000120.000000<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM<SPAN style="mso-spacerun: yes"> </SPAN>-1:
X=0.10990581 Y=0.33289801 Z=0.29974336<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">Pd1<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00001000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>2.3000<SPAN
style="mso-spacerun: yes"> </SPAN>Z: 46.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN><SPAN
style="mso-spacerun: yes"> </SPAN>0.0000000
1.0000000 0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM<SPAN style="mso-spacerun: yes"> </SPAN>-2:
X=0.44305331 Y=0.33266467 Z=0.29946879<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">Pd2<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00001000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>2.3000<SPAN
style="mso-spacerun: yes"> </SPAN>Z: 46.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM -28: X=0.22352609 Y=0.66925820
Z=0.69933684<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">Pd28<SPAN
style="mso-spacerun: yes"> </SPAN>NPT=<SPAN
style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00001000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>2.3000<SPAN
style="mso-spacerun: yes"> </SPAN>Z: 46.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM -29: X=0.55102985 Y=0.67825774
Z=0.70294612<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">Pd29<SPAN
style="mso-spacerun: yes"> </SPAN>NPT=<SPAN
style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00001000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>2.3000<SPAN
style="mso-spacerun: yes"> </SPAN>Z: 46.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.0000000 1.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM -30: X=0.89566594 Y=0.66823981
Z=0.70427890<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">Pd30<SPAN
style="mso-spacerun: yes"> </SPAN>NPT=<SPAN
style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00001000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>2.3000<SPAN
style="mso-spacerun: yes"> </SPAN>Z: 46.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM -31: X=0.57156000 Y=0.65100000
Z=0.78642486<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">C 1<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00000500 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000<SPAN
style="mso-spacerun: yes"> </SPAN>Z:<SPAN
style="mso-spacerun: yes"> </SPAN>6.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM -32: X=0.55531373 Y=0.66689650
Z=0.83653749<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">O 1<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00001000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>1.1000<SPAN
style="mso-spacerun: yes"> </SPAN>Z:<SPAN
style="mso-spacerun: yes"> </SPAN>8.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">ATOM -33: X=0.69600000 Y=0.43999600
Z=0.76374275<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>MULT= 1<SPAN
style="mso-spacerun: yes">
</SPAN>ISPLIT= 8<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">O 2<SPAN
style="mso-spacerun: yes">
</SPAN>NPT=<SPAN style="mso-spacerun: yes"> </SPAN>781<SPAN
style="mso-spacerun: yes"> </SPAN>R0=0.00001000 RMT=<SPAN
style="mso-spacerun: yes"> </SPAN>1.1000<SPAN
style="mso-spacerun: yes"> </SPAN>Z:<SPAN
style="mso-spacerun: yes"> </SPAN>8.0<SPAN
style="mso-spacerun: yes">
</SPAN><o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman">LOCAL ROT MATRIX:<SPAN
style="mso-spacerun: yes"> </SPAN>1.0000000 0.0000000
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 1.0000000 0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>0.0000000 0.0000000 1.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>NUMBER OF SYMMETRY OPERATIONS<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>1 0 0
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0 1 0
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>0 0 1
0.0000000<o:p></o:p></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="mso-bookmark: OLE_LINK2"><SPAN style="FONT-SIZE: 8pt; COLOR: black"><FONT
face="Times New Roman"><SPAN
style="mso-spacerun: yes">
</SPAN>1</FONT></SPAN></SPAN><SPAN
style="FONT-SIZE: 8pt; COLOR: black"><o:p></o:p></SPAN></P></FONT></DIV>
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