<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <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">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-03-23T07:43:38.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.255716187</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">18.333099365</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                        zFract="0.07878"/>
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                        zFract="0.07878"/>
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                        zFract="0.07878"/>
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                  <bond atomRefs2="a4 a42" order="S"/>
                  <bond atomRefs2="a4 a43" order="S"/>
                  <bond atomRefs2="a5 a62" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
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                  <bond atomRefs2="a6 a59" order="S"/>
                  <bond atomRefs2="a6 a63" order="S"/>
                  <bond atomRefs2="a6 a42" order="S"/>
                  <bond atomRefs2="a6 a41" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a7 a62" order="S"/>
                  <bond atomRefs2="a7 a64" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
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                  <bond atomRefs2="a8 a63" order="S"/>
                  <bond atomRefs2="a8 a59" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
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                  <bond atomRefs2="a8 a44" order="S"/>
                  <bond atomRefs2="a8 a47" order="S"/>
                  <bond atomRefs2="a9 a63" order="S"/>
                  <bond atomRefs2="a9 a61" order="S"/>
                  <bond atomRefs2="a9 a66" order="S"/>
                  <bond atomRefs2="a9 a42" order="S"/>
                  <bond atomRefs2="a9 a45" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a9 a48" order="S"/>
                  <bond atomRefs2="a10 a66" order="S"/>
                  <bond atomRefs2="a10 a61" order="S"/>
                  <bond atomRefs2="a10 a43" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a10 a49" order="S"/>
                  <bond atomRefs2="a10 a67" order="S"/>
                  <bond atomRefs2="a11 a68" order="S"/>
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                  <bond atomRefs2="a12 a65" order="S"/>
                  <bond atomRefs2="a12 a48" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a51" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a13 a70" order="S"/>
                  <bond atomRefs2="a13 a68" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a13 a52" order="S"/>
                  <bond atomRefs2="a14 a71" order="S"/>
                  <bond atomRefs2="a14 a68" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a14 a50" order="S"/>
                  <bond atomRefs2="a14 a53" order="S"/>
                  <bond atomRefs2="a15 a69" order="S"/>
                  <bond atomRefs2="a15 a66" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a15 a51" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a15 a72" order="S"/>
                  <bond atomRefs2="a15 a67" order="S"/>
                  <bond atomRefs2="a16 a55" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a16 a54" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a72" order="S"/>
                  <bond atomRefs2="a16 a67" order="S"/>
                  <bond atomRefs2="a17 a56" order="S"/>
                  <bond atomRefs2="a17 a68" order="S"/>
                  <bond atomRefs2="a17 a70" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a17 a52" order="S"/>
                  <bond atomRefs2="a17 a53" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a69" order="S"/>
                  <bond atomRefs2="a18 a72" order="S"/>
                  <bond atomRefs2="a18 a71" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a18 a54" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a57" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a20 a57" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a20 a71" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a72" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a60" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a73" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a60" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a65" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a66" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a67" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a64" order="S"/>
                  <bond atomRefs2="a29 a62" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a33 a67" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
               </bondArray>
               <formula concise="C2H2Al36Ni36O">
                  <atomArray count="2 2 36 36 1" elementType="C H Al Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3124.318568000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CO.CH2.36Al.36Ni/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:76,77;73;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/CRV:1.1,2.1;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:77Al4Al6Al7Al4Al5Al5Al5Al8Al7Al6Al8Al7Al6Al7Al8Al6Al7Al8Al1AlAl6Al2Al2Al2Al2Al4AlAlAl4Al4Al1Al4Al5Al4Al4Al6NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiCHHC3O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21;s3s16;s1s2s17;s2s3s18;s5s7;s5s6s8;s4s6s9;s4s9s10;s5s7s8s11;s6s8s9s12;s7s11s13;s8s11s12s14;s9s10s12s15;s10s15s16;s11s13s14s17;s12s14s15s18;s1s13s17;s2s14s17s18;s3s15s16s18;s3s16s19s21s22s34;s1s2s17s20s35;s2s3s18s20s21s24s36;s4s25;s5s6s8s23s26;s3s21s22s24;s4s9s10s25s27s28;s5s7s8s11s23s26s29;s6s8s9s12s26s27s30;s7s11s13s29;s8s11s12s14s26s29s30s32;s9s10s12s15s27s28s30s33;s10s15s16s28s31s33s34;s11s13s14s17s29s32s35;s15s18s30s32s33s36;s1s13s17s35;s2s14s18s20s32s35s36;s3s15s16s18s21s33s34s36;s21s36;s73;s73;s33s34;s76;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">484.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Al 04Jan2001|PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Al Ni C H C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">26.98 58.69 12.01 1.00 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">3.00 10.00 4.00 1.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">36 36 1 2 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a22 a60" order="S"/>
                  <bond atomRefs2="a23 a62" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a24 a60" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a26 a62" order="S"/>
                  <bond atomRefs2="a26 a65" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a27 a66" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a67" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a66" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a29 a62" order="S"/>
                  <bond atomRefs2="a29 a64" order="S"/>
                  <bond atomRefs2="a29 a68" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a32 a65" order="S"/>
                  <bond atomRefs2="a32 a69" order="S"/>
                  <bond atomRefs2="a32 a71" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a33 a67" order="S"/>
                  <bond atomRefs2="a33 a66" order="S"/>
                  <bond atomRefs2="a33 a69" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a34 a72" order="S"/>
                  <bond atomRefs2="a34 a67" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a34 a76" order="S"/>
                  <bond atomRefs2="a35 a71" order="S"/>
                  <bond atomRefs2="a35 a70" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a68" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a71" order="S"/>
                  <bond atomRefs2="a36 a69" order="S"/>
                  <bond atomRefs2="a36 a73" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
               </bondArray>
               <formula concise="C2H2Al36Ni36O">
                  <atomArray count="2 2 36 36 1" elementType="C H Al Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3124.318568000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CO.CH2.36Al.36Ni/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h;1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:76,77;73;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/CRV:1.1,2.1;1.2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:77Al4Al6Al7Al4Al5Al5Al5Al8Al7Al6Al8Al7Al6Al7Al8Al6Al7Al8Al1AlAl6Al2Al2Al2Al2Al4AlAlAl4Al4Al1Al4Al5Al4Al4Al6NiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiNiCHHC3O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s21;s3s16;s1s2s17;s2s3s18;s5s7;s5s6s8;s4s6s9;s4s9s10;s5s7s8s11;s6s8s9s12;s7s11s13;s8s11s12s14;s9s10s12s15;s10s15s16;s11s13s14s17;s12s14s15s18;s1s13s17;s2s14s17s18;s3s15s16s18;s3s16s19s21s22s34;s1s2s17s20s35;s2s3s18s20s21s24s36;s4s25;s5s6s8s23s26;s3s21s22s24;s4s9s10s25s27s28;s5s7s8s11s23s26s29;s6s8s9s12s26s27s30;s7s11s13s29;s8s11s12s14s26s29s30s32;s9s10s12s15s27s28s30s33;s10s15s16s28s31s33s34;s11s13s14s17s29s32s35;s15s18s30s32s33s36;s1s13s17s35;s2s14s18s20s32s35s36;s3s15s16s18s21s33s34s36;s21s36;s73;s73;s33s34;s76;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
