<?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 Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-11-07T18:05:17.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.95879795166454</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
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                  <bond atomRefs2="a51 a64" order="S"/>
                  <bond atomRefs2="a52 a74" order="S"/>
                  <bond atomRefs2="a52 a89" order="S"/>
                  <bond atomRefs2="a52 a90" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a52 a93" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a88" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a74" order="S"/>
                  <bond atomRefs2="a53 a90" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a79" order="S"/>
                  <bond atomRefs2="a54 a61" order="S"/>
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                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a54 a116" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a92" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a55 a63" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a56 a93" order="S"/>
                  <bond atomRefs2="a56 a79" order="S"/>
                  <bond atomRefs2="a56 a74" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a56 a88" order="S"/>
                  <bond atomRefs2="a56 a92" order="S"/>
                  <bond atomRefs2="a57 a91" order="S"/>
                  <bond atomRefs2="a57 a64" order="S"/>
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                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a70" order="S"/>
                  <bond atomRefs2="a59 a76" order="S"/>
                  <bond atomRefs2="a59 a66" order="S"/>
                  <bond atomRefs2="a59 a92" order="S"/>
                  <bond atomRefs2="a59 a84" order="S"/>
                  <bond atomRefs2="a59 a77" order="S"/>
                  <bond atomRefs2="a60 a74" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a63 a73" order="S"/>
                  <bond atomRefs2="a63 a74" order="S"/>
                  <bond atomRefs2="a64 a106" order="S"/>
                  <bond atomRefs2="a65 a96" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a72" order="S"/>
                  <bond atomRefs2="a66 a78" order="S"/>
                  <bond atomRefs2="a66 a77" order="S"/>
                  <bond atomRefs2="a66 a75" order="S"/>
                  <bond atomRefs2="a66 a71" order="S"/>
                  <bond atomRefs2="a66 a85" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a92" order="S"/>
                  <bond atomRefs2="a67 a75" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a93" order="S"/>
                  <bond atomRefs2="a67 a87" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a95" order="S"/>
                  <bond atomRefs2="a67 a85" order="S"/>
                  <bond atomRefs2="a68 a75" order="S"/>
                  <bond atomRefs2="a68 a79" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
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                  <bond atomRefs2="a69 a78" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a70 a76" order="S"/>
                  <bond atomRefs2="a70 a84" order="S"/>
                  <bond atomRefs2="a70 a77" order="S"/>
                  <bond atomRefs2="a71 a77" order="S"/>
                  <bond atomRefs2="a71 a96" order="S"/>
                  <bond atomRefs2="a71 a75" order="S"/>
                  <bond atomRefs2="a72 a91" order="S"/>
                  <bond atomRefs2="a72 a78" order="S"/>
                  <bond atomRefs2="a72 a110" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a75 a93" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a75 a92" order="S"/>
                  <bond atomRefs2="a76 a84" order="S"/>
                  <bond atomRefs2="a77 a96" order="S"/>
                  <bond atomRefs2="a78 a91" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a78 a116" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a79 a93" order="S"/>
                  <bond atomRefs2="a79 a90" order="S"/>
                  <bond atomRefs2="a80 a83" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a94" order="S"/>
                  <bond atomRefs2="a80 a93" order="S"/>
                  <bond atomRefs2="a80 a89" order="S"/>
                  <bond atomRefs2="a80 a95" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a88" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a95" order="S"/>
                  <bond atomRefs2="a82 a90" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a95" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a91" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a83 a94" order="S"/>
                  <bond atomRefs2="a83 a110" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a92" order="S"/>
                  <bond atomRefs2="a85 a91" order="S"/>
                  <bond atomRefs2="a85 a93" order="S"/>
                  <bond atomRefs2="a86 a94" order="S"/>
                  <bond atomRefs2="a86 a109" order="S"/>
                  <bond atomRefs2="a87 a93" order="S"/>
                  <bond atomRefs2="a87 a95" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a88 a92" order="S"/>
                  <bond atomRefs2="a88 a91" order="S"/>
                  <bond atomRefs2="a88 a93" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a95" order="S"/>
                  <bond atomRefs2="a89 a93" order="S"/>
                  <bond atomRefs2="a90 a93" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a93 a95" order="S"/>
                  <bond atomRefs2="a94 a107" order="S"/>
                  <bond atomRefs2="a97 a104" order="S"/>
                  <bond atomRefs2="a97 a103" order="S"/>
                  <bond atomRefs2="a97 a117" order="S"/>
                  <bond atomRefs2="a98 a113" order="S"/>
                  <bond atomRefs2="a98 a112" order="S"/>
                  <bond atomRefs2="a98 a118" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a99 a115" order="S"/>
                  <bond atomRefs2="a100 a105" order="S"/>
                  <bond atomRefs2="a101 a102" order="S"/>
                  <bond atomRefs2="a101 a119" order="S"/>
                  <bond atomRefs2="a102 a103" order="S"/>
                  <bond atomRefs2="a103 a111" order="S"/>
                  <bond atomRefs2="a104 a114" order="S"/>
               </bondArray>
               <formula concise="C8H14Au96O">
                  <atomArray count="8 14 96 1" elementType="C H Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">19020.873799999972</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H3O.C2H2.CH3.96Au.6H/c1-2-3-4-5-6;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-3H;1-2H;1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:104,97,103,102,101,119;99,100;98;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;106;107;108;109;110;116/E:;(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.2,2.3,3.3,4.2,5.2,6.1;1.2,2.2;1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:119AuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuC3C3C2C2C2C2C3C2HH2H2H3HH2HHHHHH3HHO1/rB:;s2;;;s2s3;s4;s1s3s6;s5;s2s3s6;s4s5s6s7s9s10;s1s3s8s10;s1s5s6s8s9s10s11s12;s4s7s11;s2s6;s3s10s12;;;s17;s2s10s11s17;s18;s4s5s9s14;s2s17s18s21;s2s3s16s21s23;s17s19;s15;s16s21s24;s7s14s19s20;s9s10s11s20s28;s2s10s16s17s20s23s24s27;s17s19s25s28;s3s6s8s15;;s33;s17s20s28s29s30;s26;s15s26;s15s26s33s34;s26s36;s15s32s33s38;s2s6s11s15s20s26s37;s2s15s23s26s33s34s38;s2s3s15s24s32s33s40s42;s4s7s36s37s41;s5s6s11s37s41s44;s17s18s21s23s27s30;s33s34;s26s36s39s44;s5s9s22;s33s34s47;;;s47s52;s51;s26s34s42s51;s34s47s51s52s53;s51s54;s17s18s23s51s55;s26s34s38s55;s18s21s47s53;s19s25s39s48s54s55s58;s2s17s20s23s26s41s42s55s58s61;s18s23s34s42s47s51s55s56s58s60;s51s54s57s61;s33s38s40s50;s59;;s50s67;s66;s59s66;s66s67s68;s66s69;s21s23s24s33s42s43s47s60s63;s18s51s52s53s56s60s63;s34s50s56s66s67s68s71;s26s37s38s59s70;s34s38s50s59s65s66s70s71s75;s66s69s72;s47s50s53s56s68s75;;;s81;s80;s36s39s59s69s70s76s78;s66s67s75s80;s80s83;s67s68s79s82;s51s52s56s80s85;s52s80s81s82;s52s53s79s82s87s89;s54s57s72s78s83s85s88;s34s51s55s56s59s66s75s85s88s91;s52s56s67s75s79s80s85s87s88s89s90;s80s83s86s91;s67s80s81s82s87s89s93;s50s65s68s71s77;;;;s99;;s101;s97s102;s97;s100;s25s64;s57s94;s7s19s48;s86;s72s83;s103;s98;s98;s104;s99;s39s54s78;s97;s98;s101;/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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">1108.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Au 06Sep2000|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Au C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">196.966 12.011 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 4.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">96 8 14 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 5 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="8">1 2 3 4 5 6 7 8</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="6400">-22.4544 -18.1998 -15.8972 -15.4023 -14.7479 -12.2497 -11.7342 -10.2820 -9.6595 -9.1956 -9.1261 -9.0584 -9.0376 -8.7697 -8.7493 -8.7337 -8.5349 -8.5320 -8.1356 -8.1335 -8.1170 -8.0386 -7.9679 -7.8913 -7.8389 -7.5672 -7.5343 -7.5298 -7.5167 -7.5152 -7.4884 -7.4380 -7.4137 -7.4116 -7.3500 -7.3169 -7.3138 -7.2101 -7.2040 -7.2014 -7.1819 -7.1800 -7.1745 -7.1423 -7.0835 -7.0402 -7.0387 -7.0292 -6.9997 -6.9944 -6.9384 -6.9354 -6.9345 -6.9153 -6.9136 -6.9057 -6.9038 -6.8958 -6.8929 -6.8882 -6.8860 -6.8134 -6.8089 -6.8072 -6.8039 -6.8002 -6.7979 -6.7855 -6.7832 -6.7304 -6.7284 -6.7139 -6.6907 -6.6791 -6.6780 -6.6749 -6.6707 -6.6634 -6.6628 -6.6512 -6.6495 -6.6382 -6.6336 -6.6321 -6.6144 -6.6107 -6.6005 -6.5976 -6.5957 -6.5934 -6.5882 -6.5841 -6.5811 -6.5673 -6.5661 -6.5118 -6.5091 -6.4701 -6.4670 -6.4410 -6.4376 -6.4341 -6.4209 -6.4201 -6.3955 -6.3720 -6.3558 -6.3550 -6.3407 -6.3358 -6.3014 -6.2997 -6.2971 -6.2766 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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-272.36329010</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-272.37804608</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-272.36820876</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2422</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1242818E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">17.938200070556242</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.95879795166454</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                        x3="3.00798"
                        xFract="0.11213977"
                        y3="1.74099"
                        yFract="0.16820906"
                        z3="1.46949"
                        zFract="0.05000608"/>
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                        x3="8.81974"
                        xFract="0.32880596"
                        y3="5.1048"
                        yFract="0.49320996"
                        z3="4.39149"
                        zFract="0.15000608"/>
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                        x3="7.47857"
                        xFract="0.27880657"
                        y3="4.32853"
                        yFract="0.41820916"
                        z3="1.83474"
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                        xFract="0.26009862"
                        y3="1.56248"
                        yFract="0.15096198"
                        z3="9.00276"
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                        xFract="0.21227412"
                        y3="0.71597"
                        yFract="0.0691748"
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                        yFract="0.24320986"
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                        yFract="0.49320996"
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                        y3="2.51726"
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                        yFract="0.3195034"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
