<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015566</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.4246"
                        y3="-0.2612"
                        z3="0.7694"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5529"
                        y3="-1.2214"
                        z3="-0.1147"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.1613"
                        y3="-0.4538"
                        z3="2.2454"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.0675"
                        y3="-0.7451"
                        z3="0.2827"/>
                  <atom elementType="C" id="a5" x3="0.1635" y3="1.3860" z3="0.1557"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.1369"
                        y3="-0.4777"
                        z3="1.1258"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2383"
                        y3="1.6302"
                        z3="-1.2102"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2587"
                        y3="-1.3849"
                        z3="-0.9341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1139"
                        y3="2.4148"
                        z3="1.0476"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9135"
                        y3="-1.2235"
                        z3="-0.0905"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.4239"
                        y3="-0.8574"
                        z3="0.7445"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0328"
                        y3="2.9232"
                        z3="-1.6915"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5457"
                        y3="-1.7646"
                        z3="-1.3153"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3194"
                        y3="3.7077"
                        z3="0.5662"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.6282"
                        y3="-1.5008"
                        z3="-0.4760"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.2461"
                        y3="3.9618"
                        z3="-0.8034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.5977"
                        y3="-0.3445"
                        z3="0.7492"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6240"
                        y3="-2.1050"
                        z3="-0.9052"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9923"
                        y3="-0.3473"
                        z3="0.7745"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0187"
                        y3="-2.1077"
                        z3="-0.8800"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.7028"
                        y3="-1.2288"
                        z3="-0.0401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9834"
                        y3="0.0255"
                        z3="2.0756"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4466"
                        y3="0.8291"
                        z3="-1.9119"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4304"
                        y3="-1.5934"
                        z3="-1.6031"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1714"
                        y3="2.2276"
                        z3="2.1154"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.2668"
                        y3="-0.6513"
                        z3="1.3976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0880"
                        y3="3.1207"
                        z3="-2.7580"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7052"
                        y3="-2.2643"
                        z3="-2.2663"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.5364"
                        y3="4.5166"
                        z3="1.2576"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.6302"
                        y3="-1.7959"
                        z3="-0.7733"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.4065"
                        y3="4.9684"
                        z3="-1.1783"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0966"
                        y3="0.3498"
                        z3="1.4110"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0963"
                        y3="-2.7918"
                        z3="-1.5614"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.5255"
                        y3="0.3347"
                        z3="1.4304"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.5720"
                        y3="-2.7942"
                        z3="-1.5141"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.7887"
                        y3="-1.2315"
                        z3="-0.0200"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 18 H 15 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.16516099999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7278.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000015566.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015566</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 10 6 8 7 9 11 22 12 23 13 24 14 25 17 18 15 26 16 27 15 28 16 29 30 31 19 32 20 33 21 34 21 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.6307 1.5116 1.7805 1.7771 1.3608 1.3878 1.388 1.3896 1.3896 1.395 1.0858 1.3949 1.0851 1.3949 1.0849 1.3948 1.0856 1.3949 1.3948 1.3947 1.086 1.3947 1.086 1.3949 1.0861 1.3949 1.086 1.086 1.0861 1.3948 1.0822 1.3949 1.0866 1.3948 1.0861 1.395 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 11 5 5 12 4 4 13 5 5 14 2 2 17 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 5 4 5 5 10 6 8 8 7 9 9 11 22 22 12 23 23 13 24 24 14 25 25 17 18 18 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">110.4844 104.175 105.6934 113.1416 115.4491 107.0428 126.2006 119.5117 119.4737 121.0146 119.6328 119.5995 120.7677 119.5009 120.7836 119.7153 119.6128 121.0792 119.3062 119.481 121.6 118.9179 119.6143 120.9463 119.4393 120.0093 119.9923 119.9984 119.9931 120.0013 120.0056 120.0017 119.9946 120.0035 120.0052 120.0015 119.9932 119.9987 120.0074 119.9939 120.0052 120.0025 119.9923 120.0048 119.9946 120.0005 120.0038 123.0438 116.9467 119.9976 120.317 119.6854 119.9992 120.0356 119.9649 119.9992 120.0035 119.9973 120.0017 120.0047 119.9935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 2 2 18 18 2 2 17 17 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 10 10 33 33 17 17 34 34 18 18 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">10 10 10 6 8 6 8 6 8 7 9 7 9 7 9 17 18 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 19 32 19 32 20 33 20 33 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">58.1944 -179.9983 -67.3572 -158.3292 21.6299 -38.2977 141.6613 90.0031 -90.0379 -50.6201 129.3432 -173.0502 6.9132 60.0005 -120.0362 0.0004 -179.9816 179.9745 -0.214 0.0161 179.8277 -179.9724 0.4068 -0.014 -179.6348 179.9766 0.4663 0.0137 -179.4966 -179.9753 0.1387 -0.0124 -179.8984 -0.0086 179.9417 -179.8221 0.1281 -0.0115 -179.8872 179.5076 -0.3681 0.0043 -179.9022 179.6354 -0.2712 0.0089 -179.9865 179.8966 -0.0988 -179.9618 -0.8548 0.0202 179.1272 179.9686 -0.0287 -0.0134 179.9892 -0.0009 179.9602 -179.9511 0.01 0.0081 -179.974 179.8839 -0.0982 0.003 -179.9581 179.9096 -0.0515 -0.0068 179.9753 179.9885 -0.0293 -0.0167 179.8071 -179.177 0.6468 0.0032 -179.9832 -179.9994 0.0141 0.0065 179.9606 -179.8174 0.1366 0.0003 -179.9538 179.9867 0.0326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 65465 LenC2= 11495 LenP2D= 36356.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 8.12D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00106 0.00330 0.00742 0.01416 0.01908 0.01924 0.02137 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02160 0.02162 0.02170 0.02175 0.02180 0.02189 0.02195 0.02200 0.02206 0.02215 0.02230 0.02245 0.02326 0.06938 0.09880 0.11707 0.13944 0.15647 0.15814 0.15927 0.15994 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16020 0.16045 0.16133 0.18756 0.20241 0.21699 0.21988 0.21999 0.22000 0.22003 0.22024 0.22502 0.23152 0.23505 0.24395 0.24924 0.26079 0.26656 0.27698 0.30607 0.35218 0.35268 0.35270 0.35272 0.35273 0.35274 0.35274 0.35275 0.35276 0.35306 0.35322 0.35363 0.35392 0.35547 0.35978 0.42226 0.42300 0.42388 0.42400 0.42725 0.42826 0.45190 0.46446 0.46474 0.46477 0.46490 0.46494 0.46668 0.46768 0.47084 0.47280 0.47449 0.49843 0.53290 0.64695</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.53488067D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00214961 0.00000206 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">3.35261 3.03151 3.50251 3.52013 2.68120 2.67300 2.67209 2.67275 2.67251 2.66966 2.07079 2.66871 2.07005 2.66914 2.06784 2.66981 2.07085 2.67498 2.67110 2.67243 2.06961 2.67411 2.06983 2.67385 2.06982 2.67254 2.06982 2.07064 2.07068 2.67064 2.06970 2.66793 2.06843 2.67184 2.07073 2.67429 2.07078 2.06963 2.07269 1.69684 1.79098 1.97995 1.94433 1.96036 2.14321 2.03858 2.13395 2.11065 2.12610 2.04712 2.10993 2.08379 2.08601 2.11320 2.08338 2.10321 2.09633 2.08216 2.09891 2.10153 2.08407 2.08057 2.11845 2.14572 2.02245 2.11443 2.09560 2.09079 2.09678 2.09620 2.09141 2.09556 2.09735 2.09016 2.09565 2.09543 2.09145 2.09631 2.09672 2.09331 2.09312 2.09734 2.09243 2.09340 2.07257 2.09866 2.11183 2.08191 2.08089 2.12035 2.10972 2.07822 2.09520 2.10178 2.08442 2.09698 2.08586 2.09901 2.09830 0.93950 3.06533 -1.21290 -2.54205 0.60183 -0.34820 2.79567 1.87611 -1.26321 -0.69524 2.45509 -2.93125 0.21908 1.10880 -2.02406 -0.47692 2.70129 -3.12666 0.03520 0.01269 -3.10864 3.12816 -0.05029 -0.01106 3.09368 -3.12878 0.03777 0.00377 -3.11287 3.12844 -0.02772 -0.00451 3.12252 -0.00297 -3.13902 3.11804 -0.01801 0.00192 -3.13496 3.11866 -0.01822 -0.00027 3.13406 -3.10495 0.02938 -0.00044 3.13871 -3.12715 0.01200 -3.11682 0.00782 -0.01373 3.11092 3.11027 -0.02256 0.00459 -3.12824 -0.00821 -3.14039 3.12783 -0.00436 -0.00684 3.14140 3.13003 -0.00492 0.00985 -3.14115 -3.12446 0.00773 0.00609 3.14103 -3.13306 0.00188 0.01173 -3.14055 -3.11278 0.01813 0.00678 -3.13750 3.13940 -0.00488 -0.00069 3.13556 -3.13149 0.00476 -0.00871 3.13822 3.13559 -0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">-0.00004 -0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">-0.00023 0.00007 -0.00003 0.00001 0.00012 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00011 0.00013 -0.00011 -0.00017 0.00008 -0.00002 0.00007 0.00001 -0.00002 0.00000 -0.00007 0.00006 0.00000 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00013 -0.00016 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00010 -0.00005 0.00000 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00084 -0.00090 -0.00091 0.00080 0.00088 0.00093 0.00101 0.00087 0.00095 0.00205 0.00209 0.00195 0.00199 0.00214 0.00218 0.00233 0.00211 0.00003 -0.00002 -0.00005 -0.00010 -0.00004 0.00008 0.00005 0.00016 0.00006 0.00016 0.00001 0.00011 -0.00007 -0.00016 -0.00003 -0.00012 0.00001 -0.00002 0.00006 0.00003 0.00003 0.00005 -0.00007 -0.00006 -0.00001 0.00000 -0.00013 -0.00011 0.00000 -0.00001 0.00009 0.00008 -0.00021 -0.00030 0.00002 -0.00007 0.00025 0.00024 0.00003 0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00005 0.00001 -0.00007 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00005 -0.00001 0.00000 -0.00003 0.00009 0.00006 -0.00011 0.00001 -0.00010 0.00002 -0.00008 -0.00003 -0.00004 0.00001 0.00013 0.00008 0.00001 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="188">-0.00008 -0.00003 -0.00001 -0.00005 0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00004 -0.00001 0.00006 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00036 0.00031 0.00038 0.00033 0.00037 0.00032 0.00012 0.00009 0.00008 0.00005 0.00011 0.00008 0.00011 0.00029 -0.00004 -0.00005 0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00006 0.00002 0.00012 0.00005 0.00015 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00000 -0.00014 -0.00010 -0.00003 0.00000 0.00004 0.00007 0.00002 0.00001 0.00002 0.00001 0.00008 0.00009 -0.00012 -0.00011 -0.00012 -0.00009 0.00006 0.00009 -0.00001 0.00002 -0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00008 -0.00006 0.00007 0.00016 -0.00005 0.00013 -0.00008 0.00026 0.00009 0.00013 -0.00004 -0.00032 -0.00015 -0.00011 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="188">-0.00031 0.00004 -0.00004 -0.00004 0.00020 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00015 0.00011 -0.00012 -0.00022 0.00006 0.00004 0.00009 0.00000 0.00003 -0.00002 -0.00005 0.00008 -0.00003 0.00001 -0.00006 0.00005 0.00002 -0.00005 0.00003 0.00002 0.00006 -0.00008 0.00002 0.00004 -0.00006 0.00015 -0.00021 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00007 0.00012 -0.00006 -0.00002 -0.00002 0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00083 -0.00094 -0.00090 0.00116 0.00119 0.00131 0.00134 0.00124 0.00127 0.00217 0.00218 0.00203 0.00204 0.00224 0.00226 0.00244 0.00240 -0.00001 -0.00007 -0.00003 -0.00010 0.00003 0.00007 0.00006 0.00010 0.00007 0.00027 0.00006 0.00026 -0.00008 -0.00016 -0.00006 -0.00015 0.00000 -0.00001 0.00006 0.00005 -0.00002 0.00004 -0.00022 -0.00016 -0.00004 0.00000 -0.00009 -0.00004 0.00003 0.00000 0.00011 0.00009 -0.00013 -0.00021 -0.00010 -0.00018 0.00013 0.00014 0.00009 0.00011 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00007 -0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00005 0.00004 0.00013 0.00005 -0.00004 0.00004 -0.00006 0.00018 0.00007 0.00009 -0.00002 -0.00019 -0.00007 -0.00009 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="188">3.35230 3.03155 3.50247 3.52009 2.68140 2.67299 2.67211 2.67275 2.67252 2.66965 2.07079 2.66871 2.07004 2.66912 2.06785 2.66980 2.07085 2.67493 2.67109 2.67243 2.06961 2.67410 2.06984 2.67386 2.06982 2.67255 2.06982 2.07064 2.07068 2.67068 2.06970 2.66791 2.06842 2.67181 2.07073 2.67431 2.07078 2.06963 2.07285 1.69695 1.79086 1.97973 1.94439 1.96039 2.14330 2.03858 2.13398 2.11063 2.12605 2.04719 2.10991 2.08380 2.08595 2.11325 2.08339 2.10316 2.09636 2.08217 2.09897 2.10145 2.08408 2.08061 2.11840 2.14586 2.02224 2.11450 2.09561 2.09079 2.09678 2.09620 2.09140 2.09557 2.09735 2.09016 2.09565 2.09543 2.09146 2.09630 2.09672 2.09330 2.09313 2.09733 2.09244 2.09339 2.07251 2.09878 2.11177 2.08189 2.08086 2.12040 2.10974 2.07819 2.09521 2.10177 2.08443 2.09698 2.08587 2.09901 2.09829 0.93867 3.06438 -1.21380 -2.54089 0.60301 -0.34689 2.79701 1.87734 -1.26194 -0.69307 2.45727 -2.92922 0.22112 1.11105 -2.02180 -0.47448 2.70369 -3.12666 0.03513 0.01265 -3.10874 3.12818 -0.05022 -0.01101 3.09377 -3.12871 0.03804 0.00383 -3.11261 3.12836 -0.02788 -0.00457 3.12238 -0.00297 -3.13903 3.11810 -0.01796 0.00191 -3.13491 3.11844 -0.01838 -0.00031 3.13406 -3.10504 0.02933 -0.00042 3.13871 -3.12704 0.01209 -3.11696 0.00761 -0.01383 3.11074 3.11040 -0.02241 0.00468 -3.12814 -0.00820 -3.14038 3.12785 -0.00434 -0.00686 3.14142 3.12995 -0.00495 0.00986 -3.14114 -3.12449 0.00770 0.00610 3.14100 -3.13302 0.00188 0.01169 -3.14050 -3.11275 0.01825 0.00683 -3.13754 3.13944 -0.00493 -0.00051 3.13563 -3.13140 0.00473 -0.00890 3.13815 3.13549 -0.00065</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000006 0.009187 0.002150</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.598380e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 10 6 8 7 9 11 22 12 23 13 24 14 25 17 18 15 26 16 27 15 28 16 29 30 31 19 32 20 33 21 34 21 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7741 1.6042 1.8534 1.8628 1.4188 1.4145 1.414 1.4144 1.4142 1.4127 1.0958 1.4122 1.0954 1.4124 1.0943 1.4128 1.0958 1.4155 1.4135 1.4142 1.0952 1.4151 1.0953 1.4149 1.0953 1.4142 1.0953 1.0957 1.0958 1.4132 1.0952 1.4118 1.0946 1.4139 1.0958 1.4152 1.0958 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 4 1 1 1 6 1 1 7 4 4 11 5 5 12 4 4 13 5 5 14 2 2 17 6 6 15 7 7 16 8 8 15 9 9 16 11 11 13 12 12 14 10 10 19 10 10 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 5 4 5 5 10 6 8 8 7 9 9 11 22 22 12 23 23 13 24 24 14 25 25 17 18 18 15 26 26 16 27 27 15 28 28 16 29 29 13 30 30 14 31 31 19 32 32 20 33 33 21 34 34 21 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">118.7567 97.2218 102.6156 113.4429 111.402 112.3203 122.7968 116.802 122.2665 120.9314 121.8167 117.2911 120.8903 119.3922 119.5198 121.0776 119.3687 120.5048 120.111 119.2987 120.2585 120.4088 119.4082 119.2079 121.3785 122.9405 115.8779 121.1478 120.069 119.7935 120.1367 120.1036 119.8291 120.0668 120.1696 119.7574 120.0718 120.059 119.8314 120.1094 120.1335 119.9376 119.9267 120.1687 119.8872 119.943 118.7497 120.2443 120.9988 119.2847 119.226 121.4873 120.8778 119.0734 120.0459 120.4233 119.4286 120.148 119.5111 120.2647 120.2235</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 8 8 1 1 6 6 1 1 9 9 1 1 7 7 4 4 22 22 5 5 23 23 4 4 24 24 5 5 25 25 2 2 18 18 2 2 17 17 6 6 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 10 10 33 33 17 17 34 34 18 18 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 10 10 6 8 6 8 6 8 7 9 7 9 7 9 17 18 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 15 26 15 26 16 27 16 27 15 28 15 28 16 29 16 29 19 32 19 32 20 33 20 33 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">53.8293 175.6302 -69.4941 -145.6486 34.4821 -19.9504 160.1803 107.493 -72.3763 -39.8344 140.666 -167.9482 12.5522 63.5297 -115.9699 -27.3253 154.7727 -179.1442 2.0167 0.727 -178.1121 179.2303 -2.8813 -0.6337 177.2547 -179.2659 2.1639 0.2159 -178.3543 179.2462 -1.5881 -0.2583 178.9074 -0.1701 -179.8526 178.6504 -1.0321 0.1103 -179.6197 178.6861 -1.0439 -0.0156 179.5683 -177.9008 1.6831 -0.0255 179.8349 -179.1726 0.6878 -178.5809 0.4481 -0.7865 178.2424 178.2055 -1.2924 0.2628 -179.2351 -0.4702 -179.9313 179.2112 -0.2499 -0.3921 179.9888 179.3373 -0.2818 0.5644 -179.9745 -179.0182 0.443 0.3491 179.968 -179.5109 0.108 0.6719 -179.9401 -178.3494 1.0385 0.3882 -179.7656 179.8744 -0.2794 -0.0394 179.6546 -179.4214 0.2726 -0.4991 179.8069 179.6559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.4246"
                                 y3="-0.2612"
                                 z3="0.7694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5529"
                                 y3="-1.2214"
                                 z3="-0.1147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.1613"
                                 y3="-0.4538"
                                 z3="2.2454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.0675"
                                 y3="-0.7451"
                                 z3="0.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.1635" y3="1.3860" z3="0.1557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.1369"
                                 y3="-0.4777"
                                 z3="1.1258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2383"
                                 y3="1.6302"
                                 z3="-1.2102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2587"
                                 y3="-1.3849"
                                 z3="-0.9341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1139"
                                 y3="2.4148"
                                 z3="1.0476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9135"
                                 y3="-1.2235"
                                 z3="-0.0905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.4239"
                                 y3="-0.8574"
                                 z3="0.7445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0328"
                                 y3="2.9232"
                                 z3="-1.6915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.5457"
                                 y3="-1.7646"
                                 z3="-1.3153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.3194"
                                 y3="3.7077"
                                 z3="0.5662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.6282"
                                 y3="-1.5008"
                                 z3="-0.4760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.2461"
                                 y3="3.9618"
                                 z3="-0.8034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.5977"
                                 y3="-0.3445"
                                 z3="0.7492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6240"
                                 y3="-2.1050"
                                 z3="-0.9052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.9923"
                                 y3="-0.3473"
                                 z3="0.7745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0187"
                                 y3="-2.1077"
                                 z3="-0.8800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.7028"
                                 y3="-1.2288"
                                 z3="-0.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.9834"
                                 y3="0.0255"
                                 z3="2.0756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4466"
                                 y3="0.8291"
                                 z3="-1.9119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.4304"
                                 y3="-1.5934"
                                 z3="-1.6031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.1714"
                                 y3="2.2276"
                                 z3="2.1154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.2668"
                                 y3="-0.6513"
                                 z3="1.3976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.0880"
                                 y3="3.1207"
                                 z3="-2.7580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7052"
                                 y3="-2.2643"
                                 z3="-2.2663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.5364"
                                 y3="4.5166"
                                 z3="1.2576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.6302"
                                 y3="-1.7959"
                                 z3="-0.7733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.4065"
                                 y3="4.9684"
                                 z3="-1.1783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.0966"
                                 y3="0.3498"
                                 z3="1.4110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.0963"
                                 y3="-2.7918"
                                 z3="-1.5614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.5255"
                                 y3="0.3347"
                                 z3="1.4304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.5720"
                                 y3="-2.7942"
                                 z3="-1.5141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.7887"
                                 y3="-1.2315"
                                 z3="-0.0200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 15 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.16516099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.630682 0.000000 1.511621 2.582511 0.000000 1.780493 2.692821 2.751481 0.000000 1.777096 2.717514 2.784190 2.860582 0.000000 2.744169 3.963150 3.179351 1.387781 3.640821 0.000000 2.744252 3.155589 4.036107 3.349145 1.389572 4.278086 0.000000 2.743818 2.933129 3.921129 1.387985 3.640799 2.416078 3.639928 0.000000 2.743785 3.842605 3.120789 3.915169 1.389556 4.352054 2.416051 4.898376 0.000000 2.670611 1.360817 3.217711 4.026972 3.344254 5.248061 3.745340 4.259691 4.215573 0.000000 4.043572 5.063522 4.537108 2.403849 4.850829 1.394966 5.246737 2.789990 5.602749 6.402647 0.000000 4.043506 4.472924 5.188432 4.636151 2.406702 5.398031 1.394894 4.907954 2.789742 4.852464 6.285602 0.000000 4.043198 4.305233 5.084382 2.403759 4.850711 2.789659 4.740739 1.394939 6.036833 5.621013 2.415993 5.870048 0.000000 4.043142 4.981383 4.513188 5.060147 2.406656 5.456806 2.789737 5.901870 1.394836 5.223901 6.585653 2.415925 6.958815 0.000000 4.556082 5.201192 5.334362 2.775589 5.354083 2.415879 5.441823 2.416158 6.335676 6.558913 1.394748 6.493606 1.394927 7.259022 0.000000 4.556014 5.237747 5.381327 5.356049 2.778919 5.905562 2.415882 5.905786 2.415965 5.493249 6.886914 1.394703 6.887049 1.394899 7.328437 0.000000 3.023515 2.386731 3.140484 4.705549 3.312265 5.748496 3.972604 5.244097 3.724519 1.394943 7.040309 4.853289 6.634773 4.652361 7.419688 5.146339 0.000000 3.936730 2.386440 4.517813 5.026988 4.591595 6.321474 4.715666 4.935599 5.526538 1.394844 7.345128 5.741049 6.192677 6.423681 7.289971 6.516965 2.416007 0.000000 4.417742 3.658442 4.407639 6.092724 4.545098 7.139041 5.074201 6.562845 4.769252 2.416063 8.431698 5.742713 7.949682 5.475090 8.786770 5.923861 1.394832 2.789829 0.000000 5.086551 3.658276 5.475026 6.344319 5.547018 7.608071 5.674767 6.319107 6.278225 2.415986 8.687908 6.510233 7.584679 7.042385 8.677582 7.146832 2.789697 1.394930 2.416004 0.000000 5.280319 4.150577 5.429881 6.795228 5.527784 7.961430 5.827305 7.020405 5.959607 2.789760 9.167889 6.510924 8.363670 6.629542 9.345135 6.883831 2.415870 2.416099 1.394785 1.394952 0.000000 2.887181 4.342533 2.867544 2.155734 3.672712 1.085768 4.572430 3.401869 4.044602 5.498329 2.150902 5.594082 3.875415 5.171593 3.397885 5.849168 5.748471 6.698293 7.105789 7.894018 8.070138 0.000000 2.894582 2.904045 4.360089 3.149872 2.159920 4.262987 1.085142 3.023507 3.404004 3.619494 5.071455 2.145941 4.085050 3.874800 4.997602 3.394468 4.210291 4.364742 5.320197 5.443208 5.852769 4.793880 0.000000 2.900887 2.507428 4.209543 2.163735 3.684459 3.406439 3.459345 1.084949 5.047449 3.688692 3.874786 4.728718 2.141642 5.989100 3.391881 5.857510 4.828939 4.145716 6.050737 5.520876 6.339720 4.308768 2.632817 0.000000 2.891549 4.124862 2.705087 4.148302 2.158905 4.386662 3.403580 5.315543 1.085609 4.450955 5.702050 3.875312 6.443927 2.147701 6.607002 3.395942 3.790664 5.823289 4.798687 6.524490 6.093149 3.847544 4.307769 5.567140 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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1916 -0.5380 9.6584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.4240 0.6913 -9.1153 -4.1916 -0.5380 9.6584</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.1963 58.5127 -49.1240 -16.6816 -36.9780 5.9266 9.2209 16.8364 -25.8692 -4.4803</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.504199"
                                 y3="-0.071817"
                                 z3="0.848541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.502913"
                                 y3="-1.193703"
                                 z3="-0.086668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.307943"
                                 y3="-0.001101"
                                 z3="2.439127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.14976"
                                 y3="-0.75522"
                                 z3="0.338282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.139538"
                                 y3="1.568711"
                                 z3="0.045046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.180634"
                                 y3="-0.725594"
                                 z3="1.306376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.00229"
                                 y3="1.697516"
                                 z3="-1.356274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.38073"
                                 y3="-1.281857"
                                 z3="-0.95351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.019029"
                                 y3="2.693749"
                                 z3="0.893468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.91975"
                                 y3="-1.199598"
                                 z3="-0.011746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.462108"
                                 y3="-1.215862"
                                 z3="0.969854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.263226"
                                 y3="2.969304"
                                 z3="-1.912001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.664416"
                                 y3="-1.771753"
                                 z3="-1.280862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.241192"
                                 y3="3.962896"
                                 z3="0.329941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.705504"
                                 y3="-1.733743"
                                 z3="-0.323396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.378481"
                                 y3="4.101358"
                                 z3="-1.070798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.631703"
                                 y3="-0.772603"
                                 z3="1.13479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.595381"
                                 y3="-1.70578"
                                 z3="-1.145431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.043081"
                                 y3="-0.844384"
                                 z3="1.124342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.005163"
                                 y3="-1.780367"
                                 z3="-1.13298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.735819"
                                 y3="-1.345722"
                                 z3="-0.001633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.967804"
                                 y3="-0.34092"
                                 z3="2.310137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.065605"
                                 y3="0.81764"
                                 z3="-2.005242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.563824"
                                 y3="-1.34061"
                                 z3="-1.679184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.116052"
                                 y3="2.559445"
                                 z3="1.976715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.264442"
                                 y3="-1.198301"
                                 z3="1.715103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.380623"
                                 y3="3.076663"
                                 z3="-2.995696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.84977"
                                 y3="-2.187835"
                                 z3="-2.276958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.338535"
                                 y3="4.838455"
                                 z3="0.980789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.699955"
                                 y3="-2.114483"
                                 z3="-0.581741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.580814"
                                 y3="5.08651"
                                 z3="-1.505793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.091868"
                                 y3="-0.409696"
                                 z3="2.015941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.012871"
                                 y3="-2.038868"
                                 z3="-2.010191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.59959"
                                 y3="-0.514305"
                                 z3="2.008695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.531157"
                                 y3="-2.176001"
                                 z3="-2.009112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.829554"
                                 y3="-1.402124"
                                 z3="0.003273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 15 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.16516099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.774125 0.000000 1.604207 2.908510 0.000000 1.853449 2.722044 2.893879 0.000000 1.862771 2.839194 2.867803 3.086686 0.000000 2.792909 3.965881 3.171808 1.414491 4.012861 0.000000 2.871982 3.197135 4.169726 3.676785 1.414357 4.805431 0.000000 2.869313 3.012405 4.176933 1.414009 3.761089 2.460967 3.836361 0.000000 2.808161 4.042941 3.120056 4.091898 1.414232 4.675270 2.460543 4.979398 0.000000 2.808471 1.418828 3.522185 4.108637 3.450713 5.289238 3.725275 4.403159 4.442569 0.000000 4.121723 5.076235 4.570721 2.440907 5.224340 1.412723 5.816313 2.834752 5.918771 6.456927 0.000000 4.178271 4.551914 5.299231 4.975776 2.440064 5.989189 1.412219 5.097212 2.833064 4.871835 6.938982 0.000000 4.172663 4.373428 5.314080 2.439088 5.034034 2.832366 5.048390 1.412447 6.160947 5.755078 2.451744 6.188887 0.000000 4.135634 5.180017 4.523658 5.289361 2.440951 5.885937 2.834139 6.002429 1.412803 5.439269 7.024959 2.452349 7.122827 0.000000 4.667591 5.241688 5.474680 2.815520 5.647123 2.449030 5.916393 2.450678 6.560983 6.654053 1.414191 7.023574 1.414939 7.572869 0.000000 4.677433 5.387177 5.442511 5.653658 2.815627 6.451180 2.449791 6.050289 2.449024 5.621142 7.474516 1.415080 7.133202 1.414246 7.775212 0.000000 3.225975 2.490187 3.307269 4.847382 3.788016 5.815059 4.384142 5.453881 4.370379 1.415537 7.109559 5.375359 6.817242 5.365378 7.542195 5.804923 0.000000 4.031520 2.400339 4.917752 5.061752 4.429369 6.350943 4.283807 4.997823 5.508911 1.413485 7.383942 5.280434 6.261610 6.312909 7.347071 6.216355 2.464051 0.000000 4.620679 3.757839 4.622899 6.243165 4.947949 7.226984 5.379842 6.765663 5.391885 2.434216 8.514699 6.168540 8.127147 6.180241 8.912050 6.535159 1.413240 2.826607 0.000000 5.213435 3.701985 5.876106 6.410819 5.457345 7.661506 5.307402 6.407835 6.349671 2.437910 8.742725 6.096584 7.671009 7.020875 8.748332 6.910238 2.836329 1.411808 2.443973 0.000000 5.459250 4.236488 5.762365 6.919207 5.680247 8.047712 5.788147 7.180210 6.302944 2.819876 9.250000 6.501773 8.507754 6.963695 9.454770 7.056926 2.459111 2.453444 1.413876 1.415176 0.000000 2.877156 4.303230 2.684581 2.174638 4.095902 1.095813 5.139966 3.446942 4.462224 5.478745 2.189709 6.262873 3.927827 5.722033 3.448920 6.508623 5.737793 6.689755 7.128260 7.908813 8.105536 0.000000 3.021188 2.837189 4.525647 3.508517 2.184778 4.801228 1.095423 3.297549 3.453183 3.461922 5.684678 2.178642 4.492341 3.929357 5.555792 3.442848 4.434427 3.766666 5.425672 4.907304 5.634559 5.327994 0.000000 3.020271 2.613253 4.509103 2.180865 3.669565 3.450491 3.433248 1.094254 5.028019 3.864650 3.928487 4.686968 2.181062 5.951625 3.444252 5.810137 5.083653 4.209184 6.288352 5.612961 6.519180 4.345713 2.647455 0.000000 2.889113 4.327446 2.609031 4.219885 2.171048 4.542300 3.444669 5.335783 1.095845 4.714750 5.844220 3.928606 6.477806 2.192980 6.692162 3.450999 4.400175 5.940691 5.441597 6.744523 6.534894 4.081149 4.346540 5.538237 0.000000 4.967878 6.042250 5.150183 3.434123 6.058885 2.175492 6.749635 3.929920 6.583122 7.388817 1.095192 7.815364 3.444523 7.672590 2.180501 8.227406 7.928877 8.379559 9.332965 9.714728 10.147617 2.522640 6.703200 5.023546 6.379264 0.000000 5.047177 5.168503 6.283633 5.674642 3.433744 6.756295 2.175519 5.549080 3.928350 5.436844 7.589690 1.095309 6.542945 3.444519 7.493322 2.180650 6.078250 5.585731 6.764829 6.340169 6.891272 7.144487 2.506652 5.002637 5.023850 8.504922 0.000000 5.043721 4.973079 6.290294 3.432477 5.767943 3.927617 5.548151 2.174946 6.968217 6.276556 3.444049 6.606513 1.095302 7.833479 2.180570 7.673779 7.460053 6.561456 8.698896 7.948250 8.921804 5.022986 4.840105 2.510114 7.387222 4.349370 6.791742 0.000000 4.983821 6.128085 5.095683 6.155780 3.434443 6.591600 3.929431 6.970949 2.176061 6.320083 7.726645 3.444943 8.051927 1.095300 8.386717 2.180348 6.063523 7.241628 6.785199 7.856271 7.651491 6.286889 5.024606 6.991085 2.528321 8.268917 4.349496 8.804747 0.000000 5.763165 6.290350 6.531908 3.911256 6.699031 3.441072 6.902669 3.442199 7.587375 7.695571 2.178814 7.948207 2.179370 8.547685 1.095736 8.707654 8.611832 8.324505 9.972493 9.726500 10.480119 4.355815 6.509194 4.348660 7.718242 2.510887 8.351563 2.510443 9.340675 0.000000 5.773082 6.439027 6.498928 6.706895 3.911383 7.472438 3.441268 7.044988 3.441158 6.598490 8.442735 2.179089 8.068974 2.178938 8.709711 1.095757 6.745964 7.093909 7.353938 7.682393 7.803857 7.524028 4.346327 6.777713 4.358846 9.167335 2.509855 8.552243 2.510641 9.599803 0.000000 2.866452 2.749620 2.470856 4.574422 3.574590 5.329404 4.492050 5.438974 3.917551 2.182907 6.685716 5.494570 6.771921 5.038567 7.309574 5.728287 1.095240 3.453640 2.188866 3.931302 3.455029 5.068685 4.725564 5.280590 3.700304 7.404573 6.340312 7.542799 5.629282 8.388489 6.700312 0.000000 4.286873 2.587319 5.416190 4.948795 4.676697 6.300540 4.293089 4.581853 5.912488 2.169523 7.175191 5.305910 5.730172 6.681036 6.933610 6.423089 3.446344 1.094566 3.920949 2.192156 3.453868 6.808479 3.532665 3.659218 6.447652 8.218495 5.459314 5.870598 7.684201 7.844353 7.285343 4.343982 0.000000 5.252658 4.651332 4.953033 6.957158 5.536624 7.814716 6.111492 7.621592 5.732973 3.425398 9.147991 6.805251 8.983104 6.469867 9.670081 6.971757 2.168642 3.922369 1.095781 3.438950 2.179731 7.575380 6.296810 7.229862 5.629054 9.892077 7.465832 9.620770 6.918470 10.740184 7.737655 2.509914 5.016658 0.000000 6.160242 4.570279 6.923432 7.222432 6.329125 8.518677 5.995079 7.048970 7.269362 3.429619 9.522338 6.685718 8.237790 7.846084 9.399636 7.584879 3.932120 2.171239 3.439470 1.095812 2.182023 8.846347 5.485629 6.160805 7.740014 10.525181 6.766887 8.385214 8.701735 10.330384 8.282669 5.027028 2.522017 4.348412 0.000000 6.526915 5.331476 6.750194 8.012500 6.667658 9.129034 6.738927 8.266720 7.195453 3.915075 10.338630 7.332234 9.587549 7.753705 10.545337 7.820239 3.450055 3.445519 2.181595 2.182325 1.095200 9.156488 6.611685 7.582643 7.412067 11.227139 7.664476 9.975275 8.369687 11.566299 8.481092 4.359592 4.361943 2.514508 2.516826 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3623880 0.2149757 0.1693609</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 240 241 241 241 241 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 65465 LenC2= 11367 LenP2D= 35646.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 9.20D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 240 241 241 241 241 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.86192812856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.68408888056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.177839248008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.10456025715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.420471376598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.29022750689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185667249734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.34910123884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058873731953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35837635529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009275116454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35984792040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001471565104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.36008863883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240718432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.36010028216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011643331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.36010385333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003571170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981145228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000292401049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981030870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001143580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981222625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001917544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981223221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981230584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981230828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981230856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981230859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.35981230860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1185.35981231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.181793020448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.237707002430e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.140031491215e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.06128708e-01 1.04408681e+00 -1.46913547e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032713411 0.018387300 -0.013383491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005058071 -0.040572774 -0.050649154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012278430 -0.000633465 0.093613929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003594014 -0.008648331 -0.011392744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005521266 0.008843526 -0.004089378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005671565 0.006924601 0.013898812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990213 0.000336577 -0.014062202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001681902 -0.005688795 -0.016658913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001227999 0.006573722 0.013324063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019781203 0.004349451 0.004396860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008115750 0.002897248 0.007183301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822789 0.000285943 -0.012319539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001988159 -0.005422896 -0.010297494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002013479 0.008525314 0.007099462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011093781 -0.003641598 -0.003724455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001733117 0.011477432 -0.003543629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009743166 0.011998552 0.010692006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007941456 -0.010804260 -0.010585884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003856798 0.002975010 0.002224658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003357447 -0.004000242 -0.003769960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016300627 0.000214485 0.000442296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002837265 0.001754885 0.006367527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001363007 -0.005760806 -0.004343160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007152580 -0.002014571 -0.001319471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000035359 -0.004830614 0.006645369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004582311 0.001304998 0.004003572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259929 0.001022811 -0.006302989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000845773 -0.003120177 -0.005536601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257258 0.004605268 0.004210632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006170530 -0.001897255 -0.001725880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000982687 0.006119395 -0.002358556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007155756 0.001640885 0.004039046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005251356 -0.002787756 -0.002276784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002205893 0.004160658 0.004099167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002301212 -0.004355794 -0.004012394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006596677 -0.000218727 0.000111977</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.093613929</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013284236</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39856019411</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861323401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053039907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861037608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002857930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861363392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003257840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861366762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861368475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861368504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861368506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39861368509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1185.39861369</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.179947877206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.133746214402e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.089330195045e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-76.466383 -18.793117 -18.730690 -9.965413 -9.934879 -9.934667 -9.927998 -9.926396 -9.924376 -9.924094 -9.923708 -9.923689 -9.923374 -9.922490 -9.922080 -9.921608 -9.906672 -9.904813 -9.903870 -9.900453 -9.899650 -6.439239 -4.657285 -4.654595 -4.653285 -0.955551 -0.870894 -0.794082 -0.792005 -0.769523 -0.708710 -0.692824 -0.692015 -0.691039 -0.674763 -0.667137 -0.605039 -0.564562 -0.561589 -0.556915 -0.552501 -0.541553 -0.515131 -0.485935 -0.478375 -0.455498 -0.435729 -0.424178 -0.419767 -0.416093 -0.411022 -0.406085 -0.394446 -0.390969 -0.388663 -0.385786 -0.373586 -0.361641 -0.355210 -0.345523 -0.339129 -0.325455 -0.322779 -0.318353 -0.316168 -0.315755 -0.308739 -0.293674 -0.282397 -0.251873 -0.243731 -0.242699 -0.240605 -0.231252 -0.224165 -0.220141 -0.200849 -0.079527 -0.057829 -0.055210 -0.049745 -0.035068 -0.030168 -0.008443 0.024100 0.046728 0.066916 0.085039 0.091728 0.098980 0.103607 0.108627 0.121006 0.122996 0.123387 0.127314 0.132435 0.135611 0.136944 0.143813 0.151208 0.156430 0.162266 0.166828 0.170953 0.176160 0.197590 0.200102 0.210674 0.220506 0.227169 0.233410 0.247993 0.250692 0.258472 0.260259 0.265982 0.273704 0.277162 0.279707 0.283882 0.291893 0.304614 0.308864 0.312787 0.317227 0.327886 0.330814 0.336495 0.343926 0.348717 0.349852 0.355123 0.360848 0.362946 0.366984 0.369175 0.373702 0.379595 0.383073 0.389792 0.391428 0.393766 0.398076 0.404301 0.405600 0.409606 0.411307 0.418075 0.428500 0.429714 0.439123 0.444447 0.448623 0.453776 0.462451 0.467671 0.478889 0.485231 0.499587 0.513585 0.542262 0.552212 0.574297 0.580471 0.592553 0.596294 0.600802 0.604773 0.605058 0.617375 0.624123 0.632410 0.633677 0.651215 0.658714 0.667645 0.684785 0.704215 0.707864 0.716171 0.719514 0.741420 0.794122 0.800802 0.805632 0.823730 0.859000 0.892974 0.894908 0.902220 0.909731 0.929169 0.932989 0.942707 0.949840 0.957341 0.964728 0.986514 1.002669 1.008380 1.022966 1.037805 1.051316 1.067395 1.104566 1.113375 1.123738 1.137988 1.148477 1.179424 1.196087 1.239575 1.263046 1.287605 1.293805 1.355631 1.360419 1.466211 1.478557 1.501288 1.593003 1.754461 4.722499 4.830005 4.866819 6.423958 22.274375 22.290461 22.305779 22.522658 22.526529 22.535689 22.542103 22.544561 22.560922 22.621545 22.632219 22.638219 22.658631 22.666957 22.673436 22.754575 22.765290 22.773997 41.531630 41.564754 166.821426</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">106.132265 29.116388 29.118954 15.957755 15.953880 15.954103 15.954913 15.954947 15.956160 15.954946 15.956121 15.954788 15.955920 15.955830 15.955940 15.955967 15.956407 15.956085 15.954946 15.956299 15.954531 15.604176 14.667228 14.669234 14.673279 2.559168 2.715094 1.541828 1.496768 1.557581 1.708814 1.633910 1.620122 1.625241 1.613976 1.767360 1.873853 1.473785 1.488807 1.523548 1.504622 1.604515 1.513640 1.057009 1.200195 1.341012 1.453759 1.443074 1.412580 1.389280 1.396246 1.396904 1.324178 1.192088 1.195891 1.370056 1.228820 1.857767 1.361054 1.088939 1.004664 1.536709 1.460299 1.402284 1.498401 1.425422 1.600767 1.719994 1.818103 1.237302 1.169391 1.185760 1.179296 2.188963 1.169701 2.093171 1.571168 1.589603 1.376162 1.432111 1.427874 1.388623 1.711594 2.737641 2.290926 1.910156 1.861360 1.537266 1.590740 1.535235 1.704794 1.622576 1.187616 1.361523 1.197625 1.295313 1.597010 1.306253 1.332872 1.237686 1.425872 1.368000 1.343408 1.893124 1.339535 1.439009 1.307900 0.886396 1.032703 1.065365 1.052567 1.266140 1.330596 1.262040 1.317233 1.285394 1.358628 1.330955 1.337927 1.441639 1.309201 1.328803 1.413723 1.396811 1.558109 1.652718 1.529648 1.449626 1.429927 1.487982 1.908689 1.833138 1.902736 1.522221 1.710242 1.601881 1.576871 1.723212 1.497327 1.466339 1.564915 1.905771 1.587192 1.604714 2.063581 1.781825 2.235900 2.059320 1.884203 1.999800 2.120290 1.889253 2.140482 1.755782 2.076912 1.916511 2.197165 1.938705 1.896438 1.777359 1.923574 2.180498 2.003689 2.213248 2.284893 2.140053 2.485261 2.854283 3.014134 2.386108 2.118138 3.207331 1.830913 1.853088 2.199988 2.083392 2.009235 2.182036 2.790735 2.795781 2.646700 2.717783 2.446403 2.782553 2.494372 2.646091 2.569711 2.827457 2.931010 2.853778 2.850743 2.932810 2.907500 2.961676 2.961430 2.920158 2.918694 2.958843 2.990018 3.045478 2.999670 3.040559 2.988764 3.005656 3.011784 2.788521 2.721798 2.765233 2.628019 2.653762 2.660204 2.562584 2.656746 2.688611 2.763517 2.724662 2.750117 2.784382 2.886609 2.892911 2.934511 5.059930 5.406346 11.476136 11.478485 11.543272 25.568197 57.408655 57.409343 57.406369 57.408369 57.406296 57.405937 57.406577 57.406490 57.405945 57.394397 57.392645 57.393523 57.395114 57.396435 57.396194 57.382108 57.381373 57.381691 105.846369 105.841133 431.644679</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.179947877206D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6353.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T02:15:16.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.100183 -0.566725 -0.605110 -0.072794 -0.126362 -0.315021 -0.233301 -0.285378 -0.334520 0.433478 -0.212048 -0.230515 -0.230533 -0.209471 -0.229179 -0.228279 -0.320984 -0.402334 -0.247496 -0.195724 -0.254206 0.273182 0.252062 0.269420 0.293447 0.240711 0.240104 0.239397 0.241212 0.239554 0.240260 0.289104 0.250204 0.232712 0.233038 0.231911</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.93467 -9.92800 -9.92640 -9.92438 -9.92409 -9.92371 -9.92369 -9.92337 -9.92249 -9.92208 -9.92161 -9.90667 -9.90481 -9.90387 -9.90045 -9.89965 -6.43924 -4.65728 -4.65459 -4.65328 -0.95555 -0.87089 -0.79408 -0.79201 -0.76952 -0.70871 -0.69282 -0.69201 -0.69104 -0.67476 -0.66714 -0.60504 -0.56456 -0.56159 -0.55691 -0.55250 -0.54155 -0.51513 -0.48594 -0.47838 -0.45550 -0.43573 -0.42418 -0.41977 -0.41609 -0.41102 -0.40609 -0.39445 -0.39097 -0.38866 -0.38579 -0.37359 -0.36164 -0.35521 -0.34552 -0.33913 -0.32545 -0.32278 -0.31835 -0.31617 -0.31576 -0.30874 -0.29367 -0.28240 -0.25187 -0.24373 -0.24270 -0.24061 -0.23125 -0.22416 -0.22014 -0.20085</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.07953 -0.05783 -0.05521 -0.04974 -0.03507 -0.03017 -0.00844 0.02410 0.04673 0.06692 0.08504 0.09173 0.09898 0.10361 0.10863 0.12101 0.12300 0.12339 0.12731 0.13243 0.13561 0.13694 0.14381 0.15121 0.15643 0.16227 0.16683 0.17095 0.17616 0.19759 0.20010 0.21067 0.22051 0.22717 0.23341 0.24799 0.25069 0.25847 0.26026 0.26598 0.27370 0.27716 0.27971 0.28388 0.29189 0.30461 0.30886 0.31279 0.31723 0.32789 0.33081 0.33650 0.34393 0.34872 0.34985 0.35512 0.36085 0.36295 0.36698 0.36917 0.37370 0.37959 0.38307 0.38979 0.39143 0.39377 0.39808 0.40430 0.40560 0.40961 0.41131 0.41808 0.42850 0.42971 0.43912 0.44445 0.44862 0.45378 0.46245 0.46767 0.47889 0.48523 0.49959 0.51358 0.54226 0.55221 0.57430 0.58047 0.59255 0.59629 0.60080 0.60477 0.60506 0.61737 0.62412 0.63241 0.63368 0.65121 0.65871 0.66765 0.68479 0.70421 0.70786 0.71617 0.71951 0.74142 0.79412 0.80080 0.80563 0.82373 0.85900 0.89297 0.89491 0.90222 0.90973 0.92917 0.93299 0.94271 0.94984 0.95734 0.96473 0.98651 1.00267 1.00838 1.02297 1.03780 1.05132 1.06739 1.10457 1.11337 1.12374 1.13799 1.14848 1.17942 1.19609 1.23958 1.26305 1.28761 1.29381 1.35563 1.36042 1.46621 1.47856 1.50129 1.59300 1.75446 4.72250 4.83000 4.86682 6.42396 22.27438 22.29046 22.30578 22.52266 22.52653 22.53569 22.54210 22.54456 22.56092 22.62155 22.63222 22.63822 22.65863 22.66696 22.67344 22.75457 22.76529 22.77400 41.53163 41.56475 166.82143</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="248">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">0.74225 1.22728 0.95495 1.02504 1.01388 0.43632 1.82988 1.82972 1.83094 0.16518 0.16518 0.16411 0.56738 0.56835 0.58722 0.37816 0.31169 0.12635 1.13236 0.85937 0.93292 0.96093 1.00667 1.19025 1.22079 0.27931 0.46926 0.49580 1.13269 0.85908 0.96002 1.02370 1.18033 1.19853 0.93882 0.48880 0.49107 0.35106 1.17436 0.81402 0.73707 0.59473 0.87521 0.82077 0.91547 0.01783 0.18402 -0.02459 1.17438 0.81400 0.73605 0.59357 0.80514 0.88047 0.91893 0.24255 0.00341 -0.05331 1.17441 0.81404 0.75622 0.55291 0.89570 0.77373 0.93327 -0.02528 0.21318 0.21121 1.17440 0.81403 0.75590 0.54312 0.75454 0.93591 0.91564 0.21329 0.08300 0.04650 1.17440 0.81404 0.75667 0.54217 0.92810 0.77412 0.90320 0.05811 0.17588 0.11144 1.17441 0.81403 0.75623 0.55696 0.74136 0.90074 0.96022 0.21127 -0.04748 0.22760 1.17449 0.81405 0.77646 0.30151 0.73578 0.84026 0.94262 -0.05174 0.15807 -0.07955 1.17442 0.81415 0.75702 0.51964 0.91487 0.77760 0.91033 0.08737 0.19210 0.05995 1.17442 0.81414 0.75686 0.51970 0.75785 0.90505 0.94048 0.23642 -0.03518 0.15258 1.17442 0.81413 0.75635 0.52153 0.89881 0.78454 0.92014 -0.01980 0.22594 0.14772 1.17442 0.81415 0.75698 0.52047 0.75605 0.92574 0.92103 0.23487 0.09572 0.00680 1.17444 0.81416 0.75902 0.53126 0.92615 0.77276 0.89640 0.13352 0.21449 -0.00062 1.17444 0.81416 0.75893 0.53374 0.74603 0.93289 0.91626 0.23534 0.11913 -0.00801 1.17435 0.81412 0.75094 0.54256 0.92219 0.80111 0.90699 0.03411 0.23828 0.16310 1.17436 0.81413 0.75149 0.53637 0.92054 0.80542 0.89752 0.08405 0.23508 0.16552 1.17443 0.81414 0.75668 0.52647 0.91503 0.77555 0.90872 0.01269 0.21749 0.09982 1.17443 0.81418 0.75738 0.51268 0.91222 0.78058 0.90745 -0.00068 0.22766 0.10865 1.17440 0.81421 0.75346 0.52878 0.93577 0.78833 0.88473 0.14860 0.21211 0.01358 0.50992 0.20954 0.51433 0.24550 0.51366 0.23382 0.50917 0.20539 0.51484 0.24913 0.51512 0.25010 0.51516 0.25051 0.51483 0.24937 0.51515 0.25077 0.51513 0.25065 0.50727 0.19798 0.51254 0.24417 0.51561 0.25696 0.51602 0.25781 0.51579 0.25678</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.076111 -0.547655 -0.624099 -0.108905 -0.115192 -0.299378 -0.236331 -0.238120 -0.295350 0.388052 -0.207444 -0.222319 -0.223788 -0.206242 -0.221581 -0.222923 -0.347759 -0.384485 -0.201017 -0.194554 -0.253983 0.280541 0.240168 0.252518 0.285440 0.236029 0.234775 0.234328 0.235794 0.234075 0.234218 0.294746 0.243295 0.227432 0.226171 0.227434</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.74543184e-01 7.77156531e-01 -1.42760229e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4603 1.9753 -3.6286</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3819</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4587 -122.1524 -125.1446</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.8403 0.6992 5.1259</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.1265 -2.5671 -5.5594 -5.8403 0.6992 5.1259</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.9008 70.2825 -58.9194 -4.6458 -57.2623 9.0360 -4.1246 1.7282 -22.7980 1.3794</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4694.3374 -2611.9272 -1158.4197 -33.2305 -27.3138 -0.6321 74.2773 -57.1107 78.3398 -1420.7585 -994.5118 -594.7563 97.7775 -3.9740 9.2859</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1185.3986137</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.65E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.44E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.0418849,-1.9086059,-4.133279,-4.3421026,0.5198577,3.8109667</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H15O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5745432 0.7771565 -1.4276023</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.50419863"
                        y3="-0.07181745"
                        z3="0.84854109">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024811 -0.000020777 -0.000022660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000084598 0.000028203 -0.000001530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001999 0.000004516 -0.000004778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015599 0.000009825 0.000018868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002740 -0.000019015 0.000017510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003912 -0.000007193 0.000000164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003131 0.000007326 -0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015340 0.000003513 -0.000000127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010017 0.000004075 -0.000010354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000082252 0.000005440 0.000024514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002296 0.000004237 0.000004919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001548 -0.000003629 0.000001834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005062 0.000002417 0.000003735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002829 -0.000000992 0.000004058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005939 0.000005348 0.000008549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004848 0.000001731 -0.000003345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028924 -0.000000409 -0.000010417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005922 -0.000005689 -0.000011913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019134 -0.000015025 -0.000012786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011328 -0.000013963 -0.000007033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003900 0.000008195 0.000002198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003958 0.000004795 0.000004675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002286 0.000000353 -0.000001389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004417 -0.000001114 -0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004525 0.000000078 0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001695 0.000005150 0.000008545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002316 -0.000001674 -0.000001597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004718 0.000004369 0.000005015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005688 -0.000000802 -0.000000232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002859 0.000005174 0.000009123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003059 -0.000000380 0.000000089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005648 -0.000001932 -0.000002014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007058 -0.000000723 -0.000000702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000935 -0.000003089 -0.000006238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003568 -0.000003558 -0.000005648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000426 -0.000004783 -0.000009986</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.50291315"
                        y3="-1.19370342"
                        z3="-0.08666788"/>
                  <atom elementType="O"
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                        x3="0.30794303"
                        y3="-0.00110081"
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                  <atom elementType="C"
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                        x3="2.14975964"
                        y3="-0.7552196"
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                  <atom elementType="C"
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                        x3="0.1395379"
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                  <atom elementType="C"
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                        x3="3.18063383"
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                        x3="-0.00229013"
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                        y3="-1.28185662"
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                        z3="-1.91200077"/>
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                        x3="-0.5808139"
                        y3="5.08650981"
                        z3="-1.50579299"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.09186815"
                        y3="-0.40969633"
                        z3="2.01594073"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.01287148"
                        y3="-2.03886803"
                        z3="-2.01019132"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.59959042"
                        y3="-0.51430471"
                        z3="2.0086947"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.5311573"
                        y3="-2.17600098"
                        z3="-2.00911203"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.82955414"
                        y3="-1.40212363"
                        z3="0.00327306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.16516099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015566</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H15O2P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.5042"
                        y3="-0.07182"
                        z3="0.84854"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.50291"
                        y3="-1.1937"
                        z3="-0.08667"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.30794"
                        y3="-0.0011"
                        z3="2.43913"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.14976"
                        y3="-0.75522"
                        z3="0.33828"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.13954"
                        y3="1.56871"
                        z3="0.04505"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.18063"
                        y3="-0.72559"
                        z3="1.30638"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00229"
                        y3="1.69752"
                        z3="-1.35627"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.38073"
                        y3="-1.28186"
                        z3="-0.95351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.01903"
                        y3="2.69375"
                        z3="0.89347"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91975"
                        y3="-1.1996"
                        z3="-0.01175"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.46211"
                        y3="-1.21586"
                        z3="0.96985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.26323"
                        y3="2.9693"
                        z3="-1.9120"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.66442"
                        y3="-1.77175"
                        z3="-1.28086"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.24119"
                        y3="3.9629"
                        z3="0.32994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.7055"
                        y3="-1.73374"
                        z3="-0.3234"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.37848"
                        y3="4.10136"
                        z3="-1.0708"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.6317"
                        y3="-0.7726"
                        z3="1.13479"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.59538"
                        y3="-1.70578"
                        z3="-1.14543"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.04308"
                        y3="-0.84438"
                        z3="1.12434"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.00516"
                        y3="-1.78037"
                        z3="-1.13298"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.73582"
                        y3="-1.34572"
                        z3="-0.00163"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.9678"
                        y3="-0.34092"
                        z3="2.31014"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.06561"
                        y3="0.81764"
                        z3="-2.00524"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.56382"
                        y3="-1.34061"
                        z3="-1.67918"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.11605"
                        y3="2.55945"
                        z3="1.97672"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.26444"
                        y3="-1.1983"
                        z3="1.7151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.38062"
                        y3="3.07666"
                        z3="-2.9957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.84977"
                        y3="-2.18784"
                        z3="-2.27696"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.33854"
                        y3="4.83846"
                        z3="0.98079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.69996"
                        y3="-2.11448"
                        z3="-0.58174"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.58081"
                        y3="5.08651"
                        z3="-1.50579"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.09187"
                        y3="-0.4097"
                        z3="2.01594"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.01287"
                        y3="-2.03887"
                        z3="-2.01019"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.59959"
                        y3="-0.51431"
                        z3="2.00869"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.53116"
                        y3="-2.1760"
                        z3="-2.00911"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.82955"
                        y3="-1.40212"
                        z3="0.00327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C 18 H 15 O 2 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.16516099999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8190.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000015566-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015566</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000276 0.000061 0.107462 0.028862</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.134616e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1679.0694983989</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.504199"
                                 y3="-0.071817"
                                 z3="0.848541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.502913"
                                 y3="-1.193703"
                                 z3="-0.086668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.307943"
                                 y3="-0.001101"
                                 z3="2.439127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.14976"
                                 y3="-0.75522"
                                 z3="0.338282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.139538"
                                 y3="1.568711"
                                 z3="0.045046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.180634"
                                 y3="-0.725594"
                                 z3="1.306376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.00229"
                                 y3="1.697516"
                                 z3="-1.356274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.38073"
                                 y3="-1.281857"
                                 z3="-0.95351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.019029"
                                 y3="2.693749"
                                 z3="0.893468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.91975"
                                 y3="-1.199598"
                                 z3="-0.011746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.462108"
                                 y3="-1.215862"
                                 z3="0.969854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.263226"
                                 y3="2.969304"
                                 z3="-1.912001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.664416"
                                 y3="-1.771753"
                                 z3="-1.280862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.241192"
                                 y3="3.962896"
                                 z3="0.329941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.705504"
                                 y3="-1.733743"
                                 z3="-0.323396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.378481"
                                 y3="4.101358"
                                 z3="-1.070798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.631703"
                                 y3="-0.772603"
                                 z3="1.13479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.595381"
                                 y3="-1.70578"
                                 z3="-1.145431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.043081"
                                 y3="-0.844384"
                                 z3="1.124342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.005163"
                                 y3="-1.780367"
                                 z3="-1.13298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.735819"
                                 y3="-1.345722"
                                 z3="-0.001633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.967804"
                                 y3="-0.34092"
                                 z3="2.310137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.065605"
                                 y3="0.81764"
                                 z3="-2.005242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.563824"
                                 y3="-1.34061"
                                 z3="-1.679184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.116052"
                                 y3="2.559445"
                                 z3="1.976715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.264442"
                                 y3="-1.198301"
                                 z3="1.715103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.380623"
                                 y3="3.076663"
                                 z3="-2.995696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.84977"
                                 y3="-2.187835"
                                 z3="-2.276958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.338535"
                                 y3="4.838455"
                                 z3="0.980789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.699955"
                                 y3="-2.114483"
                                 z3="-0.581741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.580814"
                                 y3="5.08651"
                                 z3="-1.505793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.091868"
                                 y3="-0.409696"
                                 z3="2.015941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.012871"
                                 y3="-2.038868"
                                 z3="-2.010191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.59959"
                                 y3="-0.514305"
                                 z3="2.008695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.531157"
                                 y3="-2.176001"
                                 z3="-2.009112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.829554"
                                 y3="-1.402124"
                                 z3="0.003273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 15 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.16516099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.774125 0.000000 1.604207 2.908509 0.000000 1.853449 2.722044 2.893879 0.000000 1.862771 2.839194 2.867803 3.086687 0.000000 2.792909 3.965882 3.171808 1.414491 4.012861 0.000000 2.871982 3.197135 4.169726 3.676786 1.414356 4.805432 0.000000 2.869312 3.012405 4.176933 1.414009 3.761089 2.460967 3.836361 0.000000 2.808160 4.042941 3.120056 4.091898 1.414232 4.675270 2.460543 4.979398 0.000000 2.808472 1.418829 3.522185 4.108638 3.450714 5.289238 3.725276 4.403160 4.442570 0.000000 4.121723 5.076235 4.570721 2.440907 5.224340 1.412723 5.816313 2.834752 5.918770 6.456928 0.000000 4.178271 4.551914 5.299232 4.975777 2.440064 5.989190 1.412220 5.097213 2.833065 4.871836 6.938983 0.000000 4.172662 4.373428 5.314079 2.439088 5.034034 2.832365 5.048391 1.412447 6.160947 5.755078 2.451744 6.188888 0.000000 4.135633 5.180017 4.523659 5.289361 2.440951 5.885937 2.834139 6.002429 1.412803 5.439269 7.024959 2.452349 7.122827 0.000000 4.667590 5.241688 5.474680 2.815520 5.647123 2.449030 5.916392 2.450677 6.560982 6.654053 1.414192 7.023574 1.414938 7.572869 0.000000 4.677433 5.387176 5.442511 5.653659 2.815626 6.451180 2.449790 6.050290 2.449024 5.621142 7.474516 1.415080 7.133202 1.414245 7.775212 0.000000 3.225976 2.490187 3.307269 4.847382 3.788017 5.815059 4.384142 5.453881 4.370379 1.415538 7.109560 5.375359 6.817242 5.365377 7.542195 5.804922 0.000000 4.031520 2.400338 4.917751 5.061752 4.429369 6.350943 4.283807 4.997822 5.508911 1.413485 7.383942 5.280434 6.261609 6.312909 7.347071 6.216355 2.464051 0.000000 4.620680 3.757840 4.622899 6.243166 4.947950 7.226985 5.379842 6.765663 5.391885 2.434216 8.514699 6.168541 8.127148 6.180241 8.912051 6.535159 1.413241 2.826607 0.000000 5.213436 3.701986 5.876106 6.410820 5.457345 7.661507 5.307403 6.407835 6.349671 2.437910 8.742726 6.096584 7.671009 7.020875 8.748332 6.910237 2.836329 1.411809 2.443973 0.000000 5.459251 4.236488 5.762365 6.919208 5.680247 8.047712 5.788147 7.180210 6.302945 2.819876 9.250001 6.501772 8.507754 6.963694 9.454770 7.056925 2.459111 2.453445 1.413876 1.415175 0.000000 2.877156 4.303230 2.684581 2.174639 4.095902 1.095813 5.139966 3.446942 4.462224 5.478746 2.189709 6.262874 3.927827 5.722033 3.448921 6.508623 5.737793 6.689755 7.128260 7.908814 8.105536 0.000000 3.021188 2.837189 4.525647 3.508518 2.184778 4.801228 1.095423 3.297549 3.453183 3.461923 5.684678 2.178642 4.492340 3.929356 5.555792 3.442848 4.434427 3.766666 5.425672 4.907304 5.634559 5.327994 0.000000 3.020271 2.613253 4.509103 2.180865 3.669565 3.450491 3.433248 1.094253 5.028020 3.864650 3.928488 4.686969 2.181062 5.951625 3.444251 5.810138 5.083653 4.209184 6.288353 5.612962 6.519180 4.345713 2.647455 0.000000 2.889113 4.327446 2.609031 4.219886 2.171048 4.542301 3.444669 5.335784 1.095844 4.714750 5.844221 3.928606 6.477806 2.192980 6.692163 3.450999 4.400175 5.940691 5.441597 6.744523 6.534894 4.081149 4.346540 5.538237 0.000000 4.967878 6.042250 5.150183 3.434123 6.058885 2.175492 6.749635 3.929920 6.583122 7.388817 1.095191 7.815365 3.444523 7.672590 2.180502 8.227406 7.928877 8.379559 9.332965 9.714729 10.147617 2.522640 6.703200 5.023546 6.379264 0.000000 5.047177 5.168503 6.283634 5.674643 3.433744 6.756296 2.175520 5.549080 3.928351 5.436844 7.589690 1.095309 6.542945 3.444519 7.493322 2.180651 6.078250 5.585731 6.764830 6.340169 6.891272 7.144487 2.506652 5.002637 5.023850 8.504922 0.000000 5.043721 4.973079 6.290294 3.432477 5.767943 3.927617 5.548151 2.174946 6.968216 6.276556 3.444050 6.606513 1.095303 7.833478 2.180570 7.673779 7.460054 6.561456 8.698896 7.948251 8.921805 5.022987 4.840105 2.510114 7.387222 4.349371 6.791741 0.000000 4.983820 6.128084 5.095683 6.155780 3.434442 6.591601 3.929430 6.970949 2.176061 6.320083 7.726645 3.444943 8.051927 1.095300 8.386717 2.180348 6.063523 7.241628 6.785199 7.856270 7.651490 6.286889 5.024606 6.991085 2.528320 8.268917 4.349496 8.804747 0.000000 5.763165 6.290350 6.531908 3.911256 6.699031 3.441072 6.902669 3.442199 7.587375 7.695571 2.178814 7.948208 2.179370 8.547685 1.095736 8.707654 8.611832 8.324505 9.972493 9.726501 10.480119 4.355816 6.509194 4.348660 7.718243 2.510887 8.351563 2.510443 9.340675 0.000000 5.773082 6.439026 6.498928 6.706896 3.911383 7.472439 3.441268 7.044988 3.441158 6.598491 8.442736 2.179089 8.068974 2.178938 8.709711 1.095757 6.745964 7.093909 7.353938 7.682393 7.803856 7.524029 4.346327 6.777714 4.358846 9.167335 2.509855 8.552243 2.510641 9.599804 0.000000 2.866452 2.749620 2.470856 4.574422 3.574590 5.329404 4.492050 5.438974 3.917551 2.182907 6.685716 5.494570 6.771921 5.038567 7.309573 5.728286 1.095240 3.453640 2.188866 3.931303 3.455029 5.068684 4.725564 5.280590 3.700304 7.404573 6.340313 7.542799 5.629281 8.388490 6.700312 0.000000 4.286873 2.587319 5.416189 4.948795 4.676696 6.300540 4.293088 4.581852 5.912488 2.169523 7.175191 5.305910 5.730171 6.681036 6.933610 6.423088 3.446344 1.094566 3.920949 2.192156 3.453868 6.808479 3.532665 3.659218 6.447652 8.218495 5.459314 5.870598 7.684200 7.844353 7.285343 4.343982 0.000000 5.252658 4.651332 4.953032 6.957158 5.536624 7.814716 6.111492 7.621592 5.732973 3.425398 9.147991 6.805251 8.983104 6.469867 9.670080 6.971756 2.168642 3.922369 1.095780 3.438950 2.179732 7.575380 6.296810 7.229862 5.629053 9.892076 7.465833 9.620770 6.918469 10.740184 7.737656 2.509913 5.016657 0.000000 6.160242 4.570279 6.923432 7.222432 6.329125 8.518677 5.995079 7.048969 7.269362 3.429618 9.522338 6.685718 8.237790 7.846083 9.399635 7.584879 3.932120 2.171240 3.439470 1.095812 2.182022 8.846347 5.485629 6.160805 7.740014 10.525181 6.766887 8.385214 8.701734 10.330384 8.282669 5.027029 2.522017 4.348412 0.000000 6.526915 5.331476 6.750194 8.012501 6.667658 9.129034 6.738927 8.266720 7.195453 3.915075 10.338630 7.332235 9.587549 7.753705 10.545337 7.820239 3.450055 3.445519 2.181595 2.182325 1.095199 9.156489 6.611685 7.582644 7.412067 11.227139 7.664476 9.975275 8.369687 11.566299 8.481092 4.359592 4.361943 2.514508 2.516826 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H15O2P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.50409"
                                 y3="-0.117183"
                                 z3="0.767137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.458291"
                                 y3="-1.233053"
                                 z3="-0.220878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.35285"
                                 y3="-0.172921"
                                 z3="2.363226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.173122"
                                 y3="-0.653444"
                                 z3="0.165445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.011691"
                                 y3="1.549044"
                                 z3="0.095465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.229387"
                                 y3="-0.625505"
                                 z3="1.10582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.181117"
                                 y3="1.767782"
                                 z3="-1.288508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.397067"
                                 y3="-1.070503"
                                 z3="-1.166971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.153623"
                                 y3="2.600503"
                                 z3="1.026679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.868928"
                                 y3="-1.336898"
                                 z3="-0.109555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.528358"
                                 y3="-1.005716"
                                 z3="0.700975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.539065"
                                 y3="3.056132"
                                 z3="-1.742814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.698503"
                                 y3="-1.450853"
                                 z3="-1.562704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.510931"
                                 y3="3.886826"
                                 z3="0.564386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.764099"
                                 y3="-1.413144"
                                 z3="-0.632579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.699804"
                                 y3="4.115431"
                                 z3="-0.818422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.570828"
                                 y3="-1.040118"
                                 z3="1.083343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.545757"
                                 y3="-1.804139"
                                 z3="-1.259133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.974479"
                                 y3="-1.203103"
                                 z3="1.104597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.946932"
                                 y3="-1.971443"
                                 z3="-1.215295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.668441"
                                 y3="-1.66719"
                                 z3="-0.036492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.023652"
                                 y3="-0.328042"
                                 z3="2.140227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.077667"
                                 y3="0.942691"
                                 z3="-2.001582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.563552"
                                 y3="-1.130709"
                                 z3="-1.873382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.014961"
                                 y3="2.396017"
                                 z3="2.094309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.350549"
                                 y3="-0.988857"
                                 z3="1.424274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.696358"
                                 y3="3.232498"
                                 z3="-2.812326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.879056"
                                 y3="-1.781918"
                                 z3="-2.591045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.643425"
                                 y3="4.705561"
                                 z3="1.279788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.772232"
                                 y3="-1.708676"
                                 z3="-0.943974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.977423"
                                 y3="5.11372"
                                 z3="-1.174834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.028167"
                                 y3="-0.706374"
                                 z3="1.974232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.970244"
                                 y3="-2.035985"
                                 z3="-2.160857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.523261"
                                 y3="-0.973947"
                                 z3="2.024956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.47356"
                                 y3="-2.337214"
                                 z3="-2.103933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.755737"
                                 y3="-1.795192"
                                 z3="-0.007115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 15 O 2 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">279.16516099999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3623880 0.2149757 0.1693609</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 65465 LenC2= 11367 LenP2D= 35646.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 9.20D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 240 241 241 241 241 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.91529301239</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1184.55275150017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.362541512221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.04936217476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.496610674595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.32803497257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.278672797806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.37366419975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045629227176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39692346417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023259264429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39822667449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001303210312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39857500827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000348333785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39860436417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029355901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39860788092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003516746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864094643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033065511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39863666014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004286288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864175646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005096318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864166810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000088361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864183456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864183671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864183684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864183685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1185.39864183686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1185.39864184</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.179947735519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.133745823128e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.089329947373e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604644.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206518 IEndB=      206518 NGot=   939524096 MDV=   462638453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638453 LenY=   462576508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523484 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=484408890.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.78D+02 9.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.04D+02 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.76D-01 6.37D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.35D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.38D-08 2.53D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 5.40D-12 1.69D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.40D-15 3.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 533 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 214.21 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">254.819 -16.141 181.499 3.877 17.991 206.307</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">417.441 -37.172 299.661 11.783 62.732 498.476</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3303.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T02:29:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-76.46639 -18.79312 -18.73069 -9.96539 -9.93489 -9.93469 -9.92801 -9.92640 -9.92439 -9.92410 -9.92371 -9.92369 -9.92338 -9.92249 -9.92209 -9.92161 -9.90667 -9.90481 -9.90386 -9.90044 -9.89963 -6.43924 -4.65729 -4.65460 -4.65329 -0.95555 -0.87090 -0.79409 -0.79201 -0.76952 -0.70871 -0.69283 -0.69202 -0.69104 -0.67476 -0.66713 -0.60504 -0.56457 -0.56159 -0.55692 -0.55250 -0.54155 -0.51513 -0.48594 -0.47838 -0.45550 -0.43573 -0.42418 -0.41977 -0.41610 -0.41102 -0.40609 -0.39445 -0.39098 -0.38866 -0.38578 -0.37358 -0.36165 -0.35520 -0.34553 -0.33913 -0.32545 -0.32278 -0.31836 -0.31617 -0.31576 -0.30874 -0.29367 -0.28239 -0.25188 -0.24373 -0.24270 -0.24061 -0.23126 -0.22416 -0.22014 -0.20084</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.07955 -0.05782 -0.05522 -0.04975 -0.03506 -0.03016 -0.00844 0.02407 0.04672 0.06692 0.08504 0.09173 0.09898 0.10361 0.10863 0.12100 0.12299 0.12339 0.12731 0.13244 0.13561 0.13696 0.14382 0.15123 0.15642 0.16227 0.16684 0.17095 0.17616 0.19755 0.20011 0.21067 0.22054 0.22719 0.23343 0.24801 0.25071 0.25847 0.26025 0.26596 0.27370 0.27716 0.27970 0.28390 0.29196 0.30467 0.30887 0.31279 0.31724 0.32789 0.33077 0.33649 0.34392 0.34871 0.34985 0.35513 0.36084 0.36295 0.36700 0.36918 0.37364 0.37959 0.38308 0.38978 0.39142 0.39377 0.39805 0.40430 0.40558 0.40961 0.41129 0.41807 0.42850 0.42972 0.43913 0.44443 0.44861 0.45375 0.46246 0.46765 0.47889 0.48523 0.49960 0.51359 0.54230 0.55225 0.57428 0.58045 0.59257 0.59630 0.60079 0.60477 0.60502 0.61737 0.62411 0.63247 0.63369 0.65120 0.65871 0.66762 0.68479 0.70425 0.70785 0.71615 0.71950 0.74131 0.79411 0.80078 0.80565 0.82370 0.85900 0.89298 0.89490 0.90223 0.90974 0.92917 0.93300 0.94271 0.94981 0.95733 0.96469 0.98650 1.00266 1.00838 1.02296 1.03781 1.05134 1.06742 1.10457 1.11338 1.12377 1.13800 1.14848 1.17942 1.19609 1.23957 1.26304 1.28760 1.29381 1.35565 1.36043 1.46623 1.47856 1.50131 1.59299 1.75445 4.72248 4.83000 4.86682 6.42395 22.27439 22.29045 22.30577 22.52265 22.52654 22.53568 22.54210 22.54456 22.56093 22.62154 22.63223 22.63821 22.65863 22.66695 22.67344 22.75457 22.76528 22.77401 41.53163 41.56475 166.82142</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">P O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">1.075964 -0.547659 -0.624078 -0.108644 -0.115807 -0.299554 -0.235686 -0.238037 -0.295246 0.388475 -0.207453 -0.222343 -0.223828 -0.206206 -0.221576 -0.222907 -0.347909 -0.384508 -0.201083 -0.194545 -0.253993 0.280620 0.240059 0.252462 0.285281 0.236024 0.234789 0.234346 0.235779 0.234072 0.234218 0.294668 0.243272 0.227435 0.226165 0.227434</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">P O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.075964 -0.547659 -0.624078 -0.108644 -0.115807 -0.018934 0.004373 0.014424 -0.009965 0.388475 0.028571 0.012447 0.010518 0.029573 0.012497 0.011311 -0.053241 -0.141236 0.026352 0.031620 -0.026560</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.79876135e-01 9.13194443e-01 -1.38145698e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.54819374e+02 -1.61410425e+01 1.81499067e+02 3.87723631e+00 1.79905063e+01 2.06307324e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.7598 -6.2110 -0.0016 -0.0014 -0.0014 7.8678 14.6729 23.5439 27.8125</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <atom elementType="H"
                        id="a36"
                        x3="-5.829554"
                        y3="-1.402124"
                        z3="0.003273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">279.16516099999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H15O2P/c19-21(17-12-6-2-7-13-17,18-14-8-3-9-15-18)20-16-10-4-1-5-11-16/h1-15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,15,16,19,20,11,13,12,14,17,18,6,8,7,9,10,4,5,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.4/rA:36P4OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4;s5;s2;s6;s7;s8;s9;s11s13;s12s14;s10;s10;s17;s18;s19s20;s6;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
