<HTML><HEAD><TITLE>Mail</TITLE></HEAD><meta http-equiv="Content-Type" content="text/html; charset=GB2312"></HEAD><BODY topmargin=5 leftmargin=5 style="FONT-SIZE: 9pt; FONT-FAMILY: ËÎÌå"><div>molpro-user :<BR><BR>¡¡Thanks! But I think what you
said is not the key points.¡¡</FONT>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>The key problem is how to specify the singlet in
molpro ? For Sigma state, singlet means close shell. However, Pi singlet cannot
the case. In my impression, molpro usually give triplet when two orbitals are
open. Obviously, we must get the two orbitals having opposite spin if we want
singlet. In fact, molpro manual say the command ¡¯open¡¯ can specify the ¡®+¡¯ or
¡®-¡¯ of spin, but I find it no use.Now, I do not know what to do. </FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3></FONT></SPAN> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3>Chuanlu Yang £¬<A
href="mailto:yangchuanlu@263.net"> yangchuanlu@263.net</A></P>
<DIV>2005-10-7 </DIV></FONT></SPAN>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3><FONT
color=#0000ff></FONT></FONT></SPAN> </P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" size=3><FONT color=#0000ff>Here is the input</FONT>
</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">Geometry={angstrom;<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">C<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">O,C,r<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">}<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT
face="Times New Roman">basis=avtz<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">r=1.5<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">UHF<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT
face="Times New Roman">wf,14,2,0<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT
face="Times New Roman">occ,5,2,1<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT
face="Times New Roman">open,5.1,<o:p></o:p></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
size=3><FONT face="Times New Roman">open,-1.2 <SPAN
style="mso-spacerun: yes"> </SPAN><SPAN
style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><FONT
face="Times New Roman" color=#0000ff size=3>AND HERE IS THE
OUTPUT</FONT></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-US><o:p><FONT
face="Times New Roman" size=3> </FONT></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN">NR<SPAN
style="mso-spacerun: yes"> </SPAN>ATOM<SPAN
style="mso-spacerun: yes"> </SPAN>CHARGE<SPAN
style="mso-spacerun: yes"> </SPAN>X<SPAN
style="mso-spacerun: yes">
</SPAN>Y<SPAN
style="mso-spacerun: yes">
</SPAN>Z<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="True" SourceValue="1"
UnitName="C">1<SPAN style="mso-spacerun: yes">
</SPAN>C</st1:chmetcnv><SPAN
style="mso-spacerun: yes"> </SPAN>6.00<SPAN
style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN
style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN
style="mso-spacerun: yes"> </SPAN>-1.619103011<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>O<SPAN
style="mso-spacerun: yes"> </SPAN>8.00<SPAN
style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN
style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN
style="mso-spacerun: yes">
</SPAN>1.215485972<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>Bond lengths in Bohr
(Angstrom)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>1--2<SPAN
style="mso-spacerun: yes"> </SPAN>2.834588983<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>(1.500000000)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUCLEAR CHARGE:<SPAN
style="mso-spacerun: yes">
</SPAN>14<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF PRIMITIVE AOS:<SPAN
style="mso-spacerun: yes">
</SPAN>134<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF SYMMETRY AOS:<SPAN
style="mso-spacerun: yes">
</SPAN>116<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF CONTRACTIONS:<SPAN
style="mso-spacerun: yes">
</SPAN>92<SPAN style="mso-spacerun: yes"> </SPAN>(<SPAN
style="mso-spacerun: yes"> </SPAN><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="38"
UnitName="a">38A</st1:chmetcnv>1<SPAN style="mso-spacerun: yes">
</SPAN>+<SPAN style="mso-spacerun: yes"> </SPAN>22B1<SPAN
style="mso-spacerun: yes"> </SPAN>+<SPAN style="mso-spacerun: yes">
</SPAN>22B2<SPAN style="mso-spacerun: yes"> </SPAN>+<SPAN
style="mso-spacerun: yes"> </SPAN><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="10"
UnitName="a">10A</st1:chmetcnv>2<SPAN style="mso-spacerun: yes">
</SPAN>)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF CORE ORBITALS:<SPAN
style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>(<SPAN
style="mso-spacerun: yes"> </SPAN><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="2"
UnitName="a">2A</st1:chmetcnv>1<SPAN style="mso-spacerun: yes">
</SPAN>+<SPAN style="mso-spacerun: yes"> </SPAN>0B1<SPAN
style="mso-spacerun: yes"> </SPAN>+<SPAN
style="mso-spacerun: yes"> </SPAN>0B2<SPAN
style="mso-spacerun: yes"> </SPAN>+<SPAN
style="mso-spacerun: yes"> </SPAN><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="0"
UnitName="a">0A</st1:chmetcnv>2<SPAN style="mso-spacerun: yes">
</SPAN>)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF VALENCE ORBITALS:<SPAN
style="mso-spacerun: yes">
</SPAN>8<SPAN style="mso-spacerun: yes"> </SPAN>(<SPAN
style="mso-spacerun: yes"> </SPAN><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="4"
UnitName="a">4A</st1:chmetcnv>1<SPAN style="mso-spacerun: yes">
</SPAN>+<SPAN style="mso-spacerun: yes"> </SPAN>2B1<SPAN
style="mso-spacerun: yes"> </SPAN>+<SPAN
style="mso-spacerun: yes"> </SPAN>2B2<SPAN
style="mso-spacerun: yes"> </SPAN>+<SPAN
style="mso-spacerun: yes"> </SPAN><st1:chmetcnv w:st="on" TCSC="0"
NumberType="1" Negative="False" HasSpace="False" SourceValue="0"
UnitName="a">0A</st1:chmetcnv>2<SPAN style="mso-spacerun: yes">
</SPAN>)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUCLEAR REPULSION ENERGY<SPAN
style="mso-spacerun: yes"> </SPAN>16.93367197<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>EXTRA SYMMETRY OF AOS IN SYMMETRY 1:<SPAN
style="mso-spacerun: yes"> </SPAN>1 1 1 1 1 1 1 1 1 1<SPAN
style="mso-spacerun: yes"> </SPAN>2 1 2 1 2 1 2 1 2 1<SPAN
style="mso-spacerun: yes"> </SPAN>1 1 1 1 1 1 1 1 1 2<SPAN
style="mso-spacerun: yes"> </SPAN>1 2 1 2 1 2 1
2<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>EXTRA SYMMETRY OF AOS IN SYMMETRY 2:<SPAN
style="mso-spacerun: yes"> </SPAN>1 1 1 1 1 1 1 1 2 1<SPAN
style="mso-spacerun: yes"> </SPAN>2 1 1 1 1 1 1 1 1 2<SPAN
style="mso-spacerun: yes"> </SPAN>1 2<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>EXTRA SYMMETRY OF AOS IN SYMMETRY 3:<SPAN
style="mso-spacerun: yes"> </SPAN>1 1 1 1 1 1 1 1 2 1<SPAN
style="mso-spacerun: yes"> </SPAN>2 1 1 1 1 1 1 1 1 2<SPAN
style="mso-spacerun: yes"> </SPAN>1 2<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>Eigenvalues of
metric<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>1 0.777E-03 0.292E-02 0.658E-02 0.121E-01 0.218E-01 0.436E-01 0.450E-01
0.797E-01<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>2 0.947E-02 0.368E-01 0.465E-01 0.638E-01 0.153E+00 0.190E+00 0.242E+00
0.303E+00<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>3 0.947E-02 0.368E-01 0.465E-01 0.638E-01 0.153E+00 0.190E+00 0.242E+00
0.303E+00<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>4 0.150E+00 0.233E+00 0.339E+00 0.433E+00 0.664E+00 0.942E+00 0.112E+01
0.171E+01<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>Contracted 2-electron integrals neglected
if value below<SPAN style="mso-spacerun: yes">
</SPAN>1.0D-11<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>AO integral compression algorithm<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>Integral accuracy<SPAN
style="mso-spacerun: yes">
</SPAN>1.0D-11<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>12.583 MB (compressed)
written to integral file ( 48.3%)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>Node minimum: 5.767
MB, node maximum: 6.816 MB<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF SORTED TWO-ELECTRON
INTEGRALS:<SPAN style="mso-spacerun: yes">
</SPAN>1202747.<SPAN style="mso-spacerun: yes">
</SPAN>BUFFER LENGTH:<SPAN style="mso-spacerun: yes">
</SPAN>32768<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>NUMBER OF SEGMENTS:<SPAN
style="mso-spacerun: yes"> </SPAN>1<SPAN
style="mso-spacerun: yes"> </SPAN>SEGMENT LENGTH:<SPAN
style="mso-spacerun: yes"> </SPAN>1202747<SPAN
style="mso-spacerun: yes"> </SPAN>RECORD LENGTH:
524288<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>Memory used in sort:<SPAN
style="mso-spacerun: yes"> </SPAN>1.76
MW<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>SORT1 READ<SPAN
style="mso-spacerun: yes"> </SPAN>3201232. AND WROTE<SPAN
style="mso-spacerun: yes"> </SPAN>925318. INTEGRALS
IN<SPAN style="mso-spacerun: yes"> </SPAN>3 RECORDS. CPU
TIME:<SPAN style="mso-spacerun: yes"> </SPAN>0.24 SEC,
REAL TIME:<SPAN style="mso-spacerun: yes"> </SPAN>0.38
SEC<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>SORT2 READ<SPAN
style="mso-spacerun: yes"> </SPAN>1856399. AND WROTE<SPAN
style="mso-spacerun: yes"> </SPAN>2415093. INTEGRALS IN<SPAN
style="mso-spacerun: yes"> </SPAN>44 RECORDS. CPU TIME:<SPAN
style="mso-spacerun: yes"> </SPAN>0.09 SEC, REAL
TIME:<SPAN style="mso-spacerun: yes"> </SPAN>0.96
SEC<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>Node minimum:<SPAN
style="mso-spacerun: yes"> </SPAN>1202747.<SPAN
style="mso-spacerun: yes"> </SPAN>Node maximum:<SPAN
style="mso-spacerun: yes"> </SPAN>1212346.
integrals<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>OPERATOR DM<SPAN
style="mso-spacerun: yes"> </SPAN>FOR CENTER<SPAN
style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes">
</SPAN>COORDINATES:<SPAN style="mso-spacerun: yes">
</SPAN>0.000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000<SPAN style="mso-spacerun: yes">
</SPAN>0.000000<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>**********************************************************************************************************************************<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>DATASETS<SPAN
style="mso-spacerun: yes"> </SPAN>* FILE<SPAN
style="mso-spacerun: yes"> </SPAN>NREC<SPAN
style="mso-spacerun: yes"> </SPAN>LENGTH (MB)<SPAN
style="mso-spacerun: yes"> </SPAN>RECORD NAMES<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>18<SPAN
style="mso-spacerun: yes">
</SPAN>3.05<SPAN style="mso-spacerun: yes">
</SPAN>600<SPAN style="mso-spacerun: yes">
</SPAN>500<SPAN style="mso-spacerun: yes">
</SPAN>700<SPAN style="mso-spacerun: yes">
</SPAN>960<SPAN style="mso-spacerun: yes">
</SPAN>900<SPAN style="mso-spacerun: yes">
</SPAN>950<SPAN style="mso-spacerun: yes">
</SPAN>970<SPAN style="mso-spacerun: yes">
</SPAN>1000<SPAN style="mso-spacerun: yes">
</SPAN>1100<SPAN style="mso-spacerun: yes">
</SPAN>1400<SPAN style="mso-spacerun: yes">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>BASINP<SPAN style="mso-spacerun: yes">
</SPAN>VAR<SPAN style="mso-spacerun: yes">
</SPAN>GEOM<SPAN style="mso-spacerun: yes"> </SPAN>ABASIS<SPAN
style="mso-spacerun: yes"> </SPAN>SYMINP<SPAN
style="mso-spacerun: yes"> </SPAN>ZMAT<SPAN
style="mso-spacerun: yes"> </SPAN>AOBASIS<SPAN
style="mso-spacerun: yes"> </SPAN>BASIS<SPAN
style="mso-spacerun: yes"> </SPAN>S<SPAN
style="mso-spacerun: yes"> </SPAN>T
<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>1410<SPAN style="mso-spacerun: yes">
</SPAN>1200<SPAN style="mso-spacerun: yes">
</SPAN>1210<SPAN style="mso-spacerun: yes">
</SPAN>1080<SPAN style="mso-spacerun: yes">
</SPAN>1600<SPAN style="mso-spacerun: yes">
</SPAN>129<SPAN style="mso-spacerun: yes">
</SPAN>1650<SPAN style="mso-spacerun: yes">
</SPAN>1700<SPAN style="mso-spacerun: yes">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>V<SPAN style="mso-spacerun: yes">
</SPAN>H0<SPAN style="mso-spacerun: yes">
</SPAN>H01<SPAN style="mso-spacerun: yes">
</SPAN>AOSYM<SPAN style="mso-spacerun: yes"> </SPAN><SPAN
style="mso-spacerun: yes"> </SPAN>SMH<SPAN
style="mso-spacerun: yes"> </SPAN>P2S<SPAN
style="mso-spacerun: yes"> </SPAN>MOLCAS<SPAN
style="mso-spacerun: yes"> </SPAN>OPER<SPAN
style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>PROGRAMS<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>TOTAL<SPAN style="mso-spacerun: yes">
</SPAN>INT<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>CPU TIMES<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>1.82<SPAN style="mso-spacerun: yes">
</SPAN>1.75<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>REAL TIME<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>2.92 SEC<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>DISK USED<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>34.19 MB<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>GA USED<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>0.00 MB (max)<SPAN
style="mso-spacerun: yes"> </SPAN>0.00 MB
(current)<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>**********************************************************************************************************************************<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>SYMMETRIES FROM ORBITAL RESTRICTIONS AND
WF CARD NOT CONSISTENT:<SPAN style="mso-spacerun: yes">
</SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN
style="mso-spacerun: yes"> </SPAN>MS2= 0<SPAN
style="mso-spacerun: yes"> </SPAN>NOPEN= 2<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>ERROR EXIT<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>CURRENT STACK:<SPAN
style="mso-spacerun: yes">
</SPAN>MAIN<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>**********************************************************************************************************************************<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>DATASETS<SPAN
style="mso-spacerun: yes"> </SPAN>* FILE<SPAN
style="mso-spacerun: yes"> </SPAN>NREC<SPAN
style="mso-spacerun: yes"> </SPAN>LENGTH (MB)<SPAN
style="mso-spacerun: yes"> </SPAN>RECORD NAMES<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>1<SPAN style="mso-spacerun: yes">
</SPAN>18<SPAN
style="mso-spacerun: yes">
</SPAN>3.05<SPAN style="mso-spacerun: yes">
</SPAN>600<SPAN style="mso-spacerun: yes">
</SPAN>500<SPAN style="mso-spacerun: yes">
</SPAN>700<SPAN style="mso-spacerun: yes">
</SPAN>960<SPAN style="mso-spacerun: yes">
</SPAN>900<SPAN style="mso-spacerun: yes">
</SPAN>950<SPAN style="mso-spacerun: yes">
</SPAN>970<SPAN style="mso-spacerun: yes">
</SPAN>1000<SPAN style="mso-spacerun: yes">
</SPAN>1100<SPAN style="mso-spacerun: yes">
</SPAN>1400<SPAN style="mso-spacerun: yes">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>BASINP<SPAN style="mso-spacerun: yes">
</SPAN>VAR<SPAN style="mso-spacerun: yes">
</SPAN>GEOM<SPAN style="mso-spacerun: yes"> </SPAN>ABASIS<SPAN
style="mso-spacerun: yes"> </SPAN>SYMINP<SPAN
style="mso-spacerun: yes"> </SPAN>ZMAT<SPAN
style="mso-spacerun: yes"> </SPAN>AOBASIS<SPAN
style="mso-spacerun: yes"> </SPAN>BASIS<SPAN
style="mso-spacerun: yes"> </SPAN>S<SPAN
style="mso-spacerun: yes"> </SPAN>T
<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>1410<SPAN style="mso-spacerun: yes">
</SPAN>1200<SPAN style="mso-spacerun: yes">
</SPAN>1210<SPAN style="mso-spacerun: yes">
</SPAN>1080<SPAN style="mso-spacerun: yes">
</SPAN>1600<SPAN style="mso-spacerun: yes">
</SPAN>129<SPAN style="mso-spacerun: yes">
</SPAN>1650<SPAN style="mso-spacerun: yes">
</SPAN>1700<SPAN style="mso-spacerun: yes">
</SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes">
</SPAN>V<SPAN style="mso-spacerun: yes">
</SPAN>H0<SPAN style="mso-spacerun: yes">
</SPAN>H01<SPAN style="mso-spacerun: yes">
</SPAN>AOSYM<SPAN style="mso-spacerun: yes">
</SPAN>SMH<SPAN style="mso-spacerun: yes">
</SPAN>P2S<SPAN style="mso-spacerun: yes"> </SPAN>MOLCAS<SPAN
style="mso-spacerun: yes"> </SPAN>OPER<SPAN
style="mso-spacerun: yes"> </SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><o:p> </o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>PROGRAMS<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>TOTAL<SPAN style="mso-spacerun: yes"> </SPAN>UHF-SCF<SPAN
style="mso-spacerun: yes">
</SPAN>INT<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>CPU TIMES<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>1.83<SPAN style="mso-spacerun: yes">
</SPAN>0.00<SPAN style="mso-spacerun: yes">
</SPAN>1.75<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>REAL TIME<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>2.92 SEC<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>DISK USED<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>34.19 MB<o:p></o:p></SPAN></P>
<P class=MsoNormal
style="MARGIN: 0cm 0cm 0pt; TEXT-ALIGN: left; mso-layout-grid-align: none"
align=left><SPAN
style="FONT-SIZE: 9pt; FONT-FAMILY: 'Courier New'; mso-font-kerning: 0pt; mso-ansi-language: ZH-CN"><SPAN
style="mso-spacerun: yes"> </SPAN>GA USED<SPAN
style="mso-spacerun: yes"> </SPAN>*<SPAN
style="mso-spacerun: yes">
</SPAN>0.00 MB (max)<SPAN
style="mso-spacerun: yes"> </SPAN>0.00 MB
(current)<o:p></o:p></SPAN></P></div><div> </div><div> </div><div> </div><div> </div></BODY></HTML>