<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Dear Molpro users,<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">I am calculating the CaF ground state with MRCI/cc-pvxz (x=T,Q,5), and find there are two minima on its potential curve: one at Re(~2.0 angstrom), another at R=(2.5~2.6 angstrom). Active spaces are set from the default to {8,3,3} for nine active electrons. <o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">I also try the ACPF approach; the results are similar to those of MRCI. Attached are the results and input file of ACPF/cc-pcvqz. Note with the ACPF/cc-pcv5z the second minima can be removed. But I think MRCI can give more physical data for this ground state.<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Is there something wrong with my input file? How to remove it with MRCI approach? <o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Any comments and help are appreciated.<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Thank you in advance,<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Shilin Hou<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">Results(ACPF/cc-pcvqz):<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>R<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>E1(HF) <SPAN style="mso-spacerun: yes"> </SPAN>DIP1<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>E2(CASSCF) <SPAN style="mso-spacerun: yes"> </SPAN>DIP2<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>E3(ACPF)<SPAN style="mso-spacerun: yes"> </SPAN>DIP3<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>1.6<SPAN style="mso-spacerun: yes"> </SPAN>-776.2493090<SPAN style="mso-spacerun: yes"> </SPAN>0.17282959<SPAN style="mso-spacerun: yes"> </SPAN>-776.4200188<SPAN style="mso-spacerun: yes"> </SPAN>0.13818992<SPAN style="mso-spacerun: yes"> </SPAN>-776.5204776<SPAN style="mso-spacerun: yes"> </SPAN>0.23656468<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>1.8<SPAN style="mso-spacerun: yes"> </SPAN>-776.3148194<SPAN style="mso-spacerun: yes"> </SPAN>0.65163519<SPAN style="mso-spacerun: yes"> </SPAN>-776.4839416<SPAN style="mso-spacerun: yes"> </SPAN>0.60620805<SPAN style="mso-spacerun: yes"> </SPAN>-776.5804423<SPAN style="mso-spacerun: yes"> </SPAN>0.68439505<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>1.9<SPAN style="mso-spacerun: yes"> </SPAN>-776.3251340<SPAN style="mso-spacerun: yes"> </SPAN>0.88388333<SPAN style="mso-spacerun: yes"> </SPAN>-776.4937886<SPAN style="mso-spacerun: yes"> </SPAN>0.83099076<SPAN style="mso-spacerun: yes"> </SPAN>-776.5888267<SPAN style="mso-spacerun: yes"> </SPAN>0.90010015<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.0<SPAN style="mso-spacerun: yes"> </SPAN>-776.3269510<SPAN style="mso-spacerun: yes"> </SPAN>1.11353675<SPAN style="mso-spacerun: yes"> </SPAN>-776.4954508<SPAN style="mso-spacerun: yes"> </SPAN>1.05297386<SPAN style="mso-spacerun: yes"> </SPAN>-776.5893276<SPAN style="mso-spacerun: yes"> </SPAN>1.11336495<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.1<SPAN style="mso-spacerun: yes"> </SPAN>-776.3233233<SPAN style="mso-spacerun: yes"> </SPAN>1.34279372<SPAN style="mso-spacerun: yes"> </SPAN>-776.4920427<SPAN style="mso-spacerun: yes"> </SPAN>1.27395004<SPAN style="mso-spacerun: yes"> </SPAN>-776.5850192<SPAN style="mso-spacerun: yes"> </SPAN>1.32566006<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.2<SPAN style="mso-spacerun: yes"> </SPAN>-776.3163261<SPAN style="mso-spacerun: yes"> </SPAN>1.57322444<SPAN style="mso-spacerun: yes"> </SPAN>-776.4858342<SPAN style="mso-spacerun: yes"> </SPAN>1.49535523<SPAN style="mso-spacerun: yes"> </SPAN>-776.5781622<SPAN style="mso-spacerun: yes"> </SPAN>1.53696369<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.3<SPAN style="mso-spacerun: yes"> </SPAN>-776.3073476<SPAN style="mso-spacerun: yes"> </SPAN>1.80432337<SPAN style="mso-spacerun: yes"> </SPAN>-776.4788920<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>1.71816131<SPAN style="mso-spacerun: yes"> </SPAN>-776.5709855<SPAN style="mso-spacerun: yes"> </SPAN>1.74820085<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.4<SPAN style="mso-spacerun: yes"> </SPAN>-776.2973052<SPAN style="mso-spacerun: yes"> </SPAN>2.03726534<SPAN style="mso-spacerun: yes"> </SPAN>-776.4746510<SPAN style="mso-spacerun: yes"> </SPAN>1.94288730<SPAN style="mso-spacerun: yes"> </SPAN>-776.5681313<SPAN style="mso-spacerun: yes"> </SPAN>1.95872143<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.5<SPAN style="mso-spacerun: yes"> </SPAN>-776.2868008<SPAN style="mso-spacerun: yes"> </SPAN>2.27188611<SPAN style="mso-spacerun: yes"> </SPAN>-776.4804660<SPAN style="mso-spacerun: yes"> </SPAN>2.15765732<SPAN style="mso-spacerun: yes"> </SPAN>-776.5782443<SPAN style="mso-spacerun: yes"> </SPAN>2.16482483<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.6<SPAN style="mso-spacerun: yes"> </SPAN>-776.2762266<SPAN style="mso-spacerun: yes"> </SPAN>2.50854076<SPAN style="mso-spacerun: yes"> </SPAN>-776.4823416<SPAN style="mso-spacerun: yes"> </SPAN>2.37699001<SPAN style="mso-spacerun: yes"> </SPAN>-776.5861416<SPAN style="mso-spacerun: yes"> </SPAN>2.37097908<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.7<SPAN style="mso-spacerun: yes"> </SPAN>-776.2658324<SPAN style="mso-spacerun: yes"> </SPAN>2.74714894<SPAN style="mso-spacerun: yes"> </SPAN>-776.4760499<SPAN style="mso-spacerun: yes"> </SPAN>2.60049036<SPAN style="mso-spacerun: yes"> </SPAN>-776.5819935<SPAN style="mso-spacerun: yes"> </SPAN>2.58517957<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-SIZE: 7.5pt"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>2.8<SPAN style="mso-spacerun: yes"> </SPAN>-776.2557688<SPAN style="mso-spacerun: yes"> </SPAN>2.98754186<SPAN style="mso-spacerun: yes"> </SPAN>-776.4673357<SPAN style="mso-spacerun: yes"> </SPAN>2.82661062<SPAN style="mso-spacerun: yes"> </SPAN>-776.5738194<SPAN style="mso-spacerun: yes"> </SPAN>2.80337286<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">***, CaF ground state<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>r=[ 1.6 1.8 1.9<SPAN style="mso-spacerun: yes"> </SPAN>2.0 2.1 2.2 2.3 2.4 2.5 2.6 2.7 2.8 ] ang<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>do l=1,#r<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>geometry={F;Ca,F,$r(l)}<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>basis=cc-pcvqz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>!basis=cc-pcv5z<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>{ hf<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>occ,9,3,3<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>closed, 8,3,3<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>wf,29,1,1 }<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>e(1) = energy<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>method(1) = program<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>dip(1) = dmz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>bond(1) = $r(l)<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>e1(l)= energy<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>dip1(l)= dmz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>{casscf<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>occ,14,5,5<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>closed, 6,2,2<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>frozen,6,2,2<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>maxiter,40<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>wf,29,1,1<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>orbital,2140.2<SPAN style="mso-spacerun: yes"> </SPAN>}<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"></FONT></SPAN> </P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">e(2) = energy<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>method(2) = program<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>dip(2) = dmz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>bond(2) = $r(l)<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>e2(l)= energy<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>dip2(l)= dmz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>! {MRCI<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>{acpf<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>occ,14,5,5<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>closed, 6,2,2<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>core,6,2,2<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>maxiter,200,200<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>wf,29,1,1<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>orbital,2140.2<SPAN style="mso-spacerun: yes"> </SPAN>}<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>e(3) = energy<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>method(3) = program<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>dip(3) = dmz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>bond(3) = $r(l)<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>e3(l)= energy<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>dip3(l)= dmz<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><o:p><FONT face="Calibri"> </FONT></o:p></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>table,method,bond,e,dip<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>enddo<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri"><SPAN style="mso-spacerun: yes"> </SPAN>table, r,e1,dip1, e2,dip2,e3,dip3<o:p></o:p></FONT></SPAN></P>
<P class="MsoNormal" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US"><FONT face="Calibri">---</FONT><o:p></o:p></SPAN></P>