<?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">2022-06-16T12:05:20.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.1569898"
                        xFract="0.20784949"
                        y3="11.8244888"
                        yFract="0.59122444"
                        z3="6.4056084"
                        zFract="0.32028042"/>
                  <atom elementType="H"
                        id="a2"
                        x3="5.3839142"
                        xFract="0.26919571"
                        y3="11.7335762"
                        yFract="0.58667881"
                        z3="5.1263342"
                        zFract="0.25631671"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.9806032"
                        xFract="0.24903016"
                        y3="13.29537"
                        yFract="0.6647685"
                        z3="5.8604752"
                        zFract="0.29302376"/>
                  <atom elementType="H"
                        id="a4"
                        x3="5.9004766"
                        xFract="0.29502383"
                        y3="12.5455116"
                        yFract="0.62727558"
                        z3="8.0367218"
                        zFract="0.40183609"/>
                  <atom elementType="H"
                        id="a5"
                        x3="7.1265784"
                        xFract="0.35632892"
                        y3="12.4878328"
                        yFract="0.62439164"
                        z3="6.7688298"
                        zFract="0.33844149"/>
                  <atom elementType="H"
                        id="a6"
                        x3="6.7517558"
                        xFract="0.33758779"
                        y3="10.0388674"
                        yFract="0.50194337"
                        z3="6.4868926"
                        zFract="0.32434463"/>
                  <atom elementType="H"
                        id="a7"
                        x3="5.4861964"
                        xFract="0.27430982"
                        y3="10.0757078"
                        yFract="0.50378539"
                        z3="7.716812"
                        zFract="0.3858406"/>
                  <atom elementType="H"
                        id="a8"
                        x3="7.1355412"
                        xFract="0.35677706"
                        y3="10.830113"
                        yFract="0.54150565"
                        z3="9.423277"
                        zFract="0.47116385"/>
                  <atom elementType="H"
                        id="a9"
                        x3="8.411283"
                        xFract="0.42056415"
                        y3="10.8508028"
                        yFract="0.54254014"
                        z3="8.2042752"
                        zFract="0.41021376"/>
                  <atom elementType="H"
                        id="a10"
                        x3="8.1322824"
                        xFract="0.40661412"
                        y3="8.4007344"
                        yFract="0.42003672"
                        z3="7.8410158"
                        zFract="0.39205079"/>
                  <atom elementType="H"
                        id="a11"
                        x3="6.8225112"
                        xFract="0.34112556"
                        y3="8.3594182"
                        yFract="0.41797091"
                        z3="9.024277"
                        zFract="0.45121385"/>
                  <atom elementType="H"
                        id="a12"
                        x3="8.3843814"
                        xFract="0.41921907"
                        y3="9.1402832"
                        yFract="0.45701416"
                        z3="10.805237"
                        zFract="0.54026185"/>
                  <atom elementType="H"
                        id="a13"
                        x3="9.697922"
                        xFract="0.4848961"
                        y3="9.2299586"
                        yFract="0.46149793"
                        z3="9.6305962"
                        zFract="0.48152981"/>
                  <atom elementType="H"
                        id="a14"
                        x3="9.5014464"
                        xFract="0.47507232"
                        y3="6.7721332"
                        yFract="0.33860666"
                        z3="9.2113818"
                        zFract="0.46056909"/>
                  <atom elementType="H"
                        id="a15"
                        x3="8.1801158"
                        xFract="0.40900579"
                        y3="6.6723958"
                        yFract="0.33361979"
                        z3="10.3784024"
                        zFract="0.51892012"/>
                  <atom elementType="H"
                        id="a16"
                        x3="9.6961376"
                        xFract="0.48480688"
                        y3="7.4860706"
                        yFract="0.37430353"
                        z3="12.1867706"
                        zFract="0.60933853"/>
                  <atom elementType="H"
                        id="a17"
                        x3="11.0161744"
                        xFract="0.55080872"
                        y3="7.6384238"
                        yFract="0.38192119"
                        z3="11.0259938"
                        zFract="0.55129969"/>
                  <atom elementType="H"
                        id="a18"
                        x3="10.8920952"
                        xFract="0.54460476"
                        y3="5.1729122"
                        yFract="0.25864561"
                        z3="10.570013"
                        zFract="0.52850065"/>
                  <atom elementType="H"
                        id="a19"
                        x3="9.5922066"
                        xFract="0.47961033"
                        y3="5.0233662"
                        yFract="0.25116831"
                        z3="11.7554916"
                        zFract="0.58777458"/>
                  <atom elementType="H"
                        id="a20"
                        x3="11.1113634"
                        xFract="0.55556817"
                        y3="5.8767026"
                        yFract="0.29383513"
                        z3="13.5461348"
                        zFract="0.67730674"/>
                  <atom elementType="H"
                        id="a21"
                        x3="12.4069892"
                        xFract="0.62034946"
                        y3="6.0764462"
                        yFract="0.30382231"
                        z3="12.365289"
                        zFract="0.61826445"/>
                  <atom elementType="H"
                        id="a22"
                        x3="12.3411508"
                        xFract="0.61705754"
                        y3="3.6038846"
                        yFract="0.18019423"
                        z3="11.8943774"
                        zFract="0.59471887"/>
                  <atom elementType="H"
                        id="a23"
                        x3="11.0772756"
                        xFract="0.55386378"
                        y3="3.4170742"
                        yFract="0.17085371"
                        z3="13.1126026"
                        zFract="0.65563013"/>
                  <atom elementType="H"
                        id="a24"
                        x3="13.9064534"
                        xFract="0.69532267"
                        y3="4.4757826"
                        yFract="0.22378913"
                        z3="13.639285"
                        zFract="0.68196425"/>
                  <atom elementType="H"
                        id="a25"
                        x3="13.3018132"
                        xFract="0.66509066"
                        y3="2.8617124"
                        yFract="0.14308562"
                        z3="14.049145"
                        zFract="0.70245725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="12.6394708"
                        xFract="0.63197354"
                        y3="4.2877912"
                        yFract="0.21438956"
                        z3="14.8671874"
                        zFract="0.74335937"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.1156542"
                        xFract="0.25578271"
                        y3="12.2286428"
                        yFract="0.61143214"
                        z3="6.064964"
                        zFract="0.3032482"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.1945112"
                        xFract="0.30972556"
                        y3="12.027075"
                        yFract="0.60135375"
                        z3="7.116767"
                        zFract="0.35583835"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.4277816"
                        xFract="0.32138908"
                        y3="10.5439398"
                        yFract="0.52719699"
                        z3="7.4048666"
                        zFract="0.37024333"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.479508"
                        xFract="0.3739754"
                        y3="10.3518754"
                        yFract="0.51759377"
                        z3="8.4981002"
                        zFract="0.42490501"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.7561332"
                        xFract="0.38780666"
                        y3="8.8697584"
                        yFract="0.44348792"
                        z3="8.758165"
                        zFract="0.43790825"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.7758006"
                        xFract="0.43879003"
                        y3="8.6922534"
                        yFract="0.43461267"
                        z3="9.8838276"
                        zFract="0.49419138"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.0987508"
                        xFract="0.45493754"
                        y3="7.2172568"
                        yFract="0.36086284"
                        z3="10.1291374"
                        zFract="0.50645687"/>
                  <atom elementType="C"
                        id="a34"
                        x3="10.1125156"
                        xFract="0.50562578"
                        y3="7.0637652"
                        yFract="0.35318826"
                        z3="11.2641428"
                        zFract="0.56320714"/>
                  <atom elementType="C"
                        id="a35"
                        x3="10.4885968"
                        xFract="0.52442984"
                        y3="5.5997006"
                        yFract="0.27998503"
                        z3="11.4961014"
                        zFract="0.57480507"/>
                  <atom elementType="C"
                        id="a36"
                        x3="11.5253626"
                        xFract="0.57626813"
                        y3="5.4729376"
                        yFract="0.27364688"
                        z3="12.6140856"
                        zFract="0.63070428"/>
                  <atom elementType="C"
                        id="a37"
                        x3="11.9474348"
                        xFract="0.59737174"
                        y3="4.0202644"
                        yFract="0.20101322"
                        z3="12.8287634"
                        zFract="0.64143817"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.0106672"
                        xFract="0.65053336"
                        y3="3.9074668"
                        yFract="0.19537334"
                        z3="13.910211"
                        zFract="0.69551055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="C12H26">
                  <atomArray count="12 26" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.1284</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">74.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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="2">PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">26 12</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</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">1 1 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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="96">-20.0109 -19.7206 -19.2280 -18.5478 -17.6987 -16.7088 -15.6391 -14.6179 -13.9911 -13.9333 -13.7833 -13.6913 -11.7697 -11.4983 -11.0540 -10.4714 -10.3773 -10.3631 -9.8896 -9.7830 -9.7063 -9.2251 -9.0642 -8.6941 -8.4760 -8.4030 -8.1039 -7.8851 -7.7814 -7.6518 -7.5935 -7.5649 -7.4737 -7.4281 -7.4250 -7.3605 -6.4668 -0.4511 -0.2742 -0.1178 -0.0878 -0.0688 0.0993 0.1442 0.2394 0.2957 0.4710 0.5094 0.5561 0.5670 0.5881 0.5994 0.6013 0.6932 0.7201 0.8041 0.8291 0.8540 0.9474 0.9550 0.9655 1.0251 1.0427 1.0528 1.0995 1.1102 1.1420 1.1603 1.2878 1.2884 1.3662 1.3745 1.3895 1.3898 1.4123 1.4419 1.5392 1.5609 1.6010 1.6198 1.6479 1.6614 1.6903 1.7206 1.7313 1.7393 1.7996 1.8098 1.8101 1.8177 1.8738 1.8923 1.8975 1.9452 1.9767 1.9774</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="96">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 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>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="114"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.181540 -0.097544 0.028995 0.024855 -0.108409 -0.179144 -0.119263 0.179158 -0.127291 0.022028 0.062548 0.227895 0.222486 0.055779 0.020905 0.045125 -0.111027 -0.185571 -0.188659 -0.098847 0.036407 -0.046887 0.102509 0.179473 0.172884 0.106565 -0.039408 0.057029 -0.109710 -0.178458 -0.181651 -0.106792 0.029440 -0.057255 0.101980 0.178693 0.172436 0.111035 -0.029990 0.066337 -0.103858 -0.177756 -0.175824 -0.114790 0.025310 -0.061453 0.101592 0.177288 0.169180 0.117924 -0.029824 0.068287 -0.097309 -0.180232 -0.165480 -0.125061 0.028442 -0.055861 0.093271 0.186340 0.171784 0.124850 -0.036826 -0.008590 -0.053270 -0.232741 -0.210710 -0.094863 -0.026960 0.160077 0.120337 -0.022222 0.137554 -0.173504 0.122753 -0.043824 0.088431 0.183919 0.016414 0.262043 0.013241 -0.262135 -0.343602 -0.267446 0.345706 0.592123 0.365393 -0.342284 -0.589333 -0.379581 0.330201 0.601990 0.406902 -0.321481 -0.595828 -0.405735 0.303240 0.607895 0.409889 -0.296855 -0.601832 -0.405562 0.289433 0.601638 0.417264 -0.287564 -0.603607 -0.400921 0.214896 0.358042 0.289840 0.017363 -0.260524 -0.022721 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-206.61948565</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-206.61948565</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-206.61948565</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.2654</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9162427E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.16071637"
                        xFract="0.20803582"
                        y3="11.791365"
                        yFract="0.58956825"
                        z3="6.39629117"
                        zFract="0.31981456"/>
                  <atom elementType="H"
                        id="a2"
                        x3="5.40189261"
                        xFract="0.27009463"
                        y3="11.72427911"
                        yFract="0.58621396"
                        z3="5.12866989"
                        zFract="0.25643349"/>
                  <atom elementType="H"
                        id="a3"
                        x3="4.93821768"
                        xFract="0.24691088"
                        y3="13.28976947"
                        yFract="0.66448847"
                        z3="5.83504208"
                        zFract="0.2917521"/>
                  <atom elementType="H"
                        id="a4"
                        x3="5.89839159"
                        xFract="0.29491958"
                        y3="12.56446539"
                        yFract="0.62822327"
                        z3="8.05902206"
                        zFract="0.4029511"/>
                  <atom elementType="H"
                        id="a5"
                        x3="7.1355383"
                        xFract="0.35677691"
                        y3="12.51574595"
                        yFract="0.6257873"
                        z3="6.80014165"
                        zFract="0.34000708"/>
                  <atom elementType="H"
                        id="a6"
                        x3="6.76802914"
                        xFract="0.33840146"
                        y3="10.05716692"
                        yFract="0.50285835"
                        z3="6.51422836"
                        zFract="0.32571142"/>
                  <atom elementType="H"
                        id="a7"
                        x3="5.50479033"
                        xFract="0.27523952"
                        y3="10.09273284"
                        yFract="0.50463664"
                        z3="7.74707475"
                        zFract="0.38735374"/>
                  <atom elementType="H"
                        id="a8"
                        x3="7.17292805"
                        xFract="0.3586464"
                        y3="10.83599898"
                        yFract="0.54179995"
                        z3="9.45953378"
                        zFract="0.47297669"/>
                  <atom elementType="H"
                        id="a9"
                        x3="8.44421254"
                        xFract="0.42221063"
                        y3="10.84736738"
                        yFract="0.54236837"
                        z3="8.23310562"
                        zFract="0.41165528"/>
                  <atom elementType="H"
                        id="a10"
                        x3="8.14068607"
                        xFract="0.4070343"
                        y3="8.39079949"
                        yFract="0.41953997"
                        z3="7.8683287"
                        zFract="0.39341644"/>
                  <atom elementType="H"
                        id="a11"
                        x3="6.83487328"
                        xFract="0.34174366"
                        y3="8.36185481"
                        yFract="0.41809274"
                        z3="9.05727419"
                        zFract="0.45286371"/>
                  <atom elementType="H"
                        id="a12"
                        x3="8.42002865"
                        xFract="0.42100143"
                        y3="9.11223393"
                        yFract="0.4556117"
                        z3="10.84287555"
                        zFract="0.54214378"/>
                  <atom elementType="H"
                        id="a13"
                        x3="9.73025005"
                        xFract="0.4865125"
                        y3="9.19716044"
                        yFract="0.45985802"
                        z3="9.66170732"
                        zFract="0.48308537"/>
                  <atom elementType="H"
                        id="a14"
                        x3="9.52855923"
                        xFract="0.47642796"
                        y3="6.73247587"
                        yFract="0.33662379"
                        z3="9.24329697"
                        zFract="0.46216485"/>
                  <atom elementType="H"
                        id="a15"
                        x3="8.20637299"
                        xFract="0.41031865"
                        y3="6.63457969"
                        yFract="0.33172898"
                        z3="10.41203767"
                        zFract="0.52060188"/>
                  <atom elementType="H"
                        id="a16"
                        x3="9.73842125"
                        xFract="0.48692106"
                        y3="7.43871042"
                        yFract="0.37193552"
                        z3="12.22728112"
                        zFract="0.61136406"/>
                  <atom elementType="H"
                        id="a17"
                        x3="11.05520027"
                        xFract="0.55276001"
                        y3="7.58715076"
                        yFract="0.37935754"
                        z3="11.06174539"
                        zFract="0.55308727"/>
                  <atom elementType="H"
                        id="a18"
                        x3="10.93181098"
                        xFract="0.54659055"
                        y3="5.1140816"
                        yFract="0.25570408"
                        z3="10.61021037"
                        zFract="0.53051052"/>
                  <atom elementType="H"
                        id="a19"
                        x3="9.6368646"
                        xFract="0.48184323"
                        y3="4.96343874"
                        yFract="0.24817194"
                        z3="11.80154975"
                        zFract="0.59007749"/>
                  <atom elementType="H"
                        id="a20"
                        x3="11.17808175"
                        xFract="0.55890409"
                        y3="5.8142803"
                        yFract="0.29071401"
                        z3="13.5929157"
                        zFract="0.67964578"/>
                  <atom elementType="H"
                        id="a21"
                        x3="12.46628823"
                        xFract="0.62331441"
                        y3="6.00491819"
                        yFract="0.30024591"
                        z3="12.39983375"
                        zFract="0.61999169"/>
                  <atom elementType="H"
                        id="a22"
                        x3="12.39881173"
                        xFract="0.61994059"
                        y3="3.53323583"
                        yFract="0.17666179"
                        z3="11.93963961"
                        zFract="0.59698198"/>
                  <atom elementType="H"
                        id="a23"
                        x3="11.13056268"
                        xFract="0.55652813"
                        y3="3.34471009"
                        yFract="0.1672355"
                        z3="13.1528069"
                        zFract="0.65764034"/>
                  <atom elementType="H"
                        id="a24"
                        x3="13.97596729"
                        xFract="0.69879836"
                        y3="4.40700635"
                        yFract="0.22035032"
                        z3="13.71258767"
                        zFract="0.68562938"/>
                  <atom elementType="H"
                        id="a25"
                        x3="13.3823311"
                        xFract="0.66911655"
                        y3="2.78215108"
                        yFract="0.13910755"
                        z3="14.13384701"
                        zFract="0.70669235"/>
                  <atom elementType="H"
                        id="a26"
                        x3="12.70218342"
                        xFract="0.63510917"
                        y3="4.21890837"
                        yFract="0.21094542"
                        z3="14.93543669"
                        zFract="0.74677183"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.1156542"
                        xFract="0.25578271"
                        y3="12.22864284"
                        yFract="0.61143214"
                        z3="6.06496405"
                        zFract="0.3032482"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.19376178"
                        xFract="0.30968809"
                        y3="12.04470482"
                        yFract="0.60223524"
                        z3="7.13106602"
                        zFract="0.3565533"/>
                  <atom elementType="C"
                        id="a29"
                        x3="6.45239575"
                        xFract="0.32261979"
                        y3="10.57119148"
                        yFract="0.52855957"
                        z3="7.44023587"
                        zFract="0.37201179"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.50253948"
                        xFract="0.37512697"
                        y3="10.34827731"
                        yFract="0.51741387"
                        z3="8.52454152"
                        zFract="0.42622708"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.78020673"
                        xFract="0.38901034"
                        y3="8.87081968"
                        yFract="0.44354098"
                        z3="8.79605973"
                        zFract="0.43980299"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.80030059"
                        xFract="0.44001503"
                        y3="8.65505162"
                        yFract="0.43275258"
                        z3="9.91162021"
                        zFract="0.49558101"/>
                  <atom elementType="C"
                        id="a33"
                        x3="9.13254584"
                        xFract="0.45662729"
                        y3="7.18646329"
                        yFract="0.35932316"
                        z3="10.1696751"
                        zFract="0.50848375"/>
                  <atom elementType="C"
                        id="a34"
                        x3="10.14654186"
                        xFract="0.50732709"
                        y3="7.0041983"
                        yFract="0.35020991"
                        z3="11.29725783"
                        zFract="0.56486289"/>
                  <atom elementType="C"
                        id="a35"
                        x3="10.53728865"
                        xFract="0.52686443"
                        y3="5.54945302"
                        yFract="0.27747265"
                        z3="11.5454862"
                        zFract="0.57727431"/>
                  <atom elementType="C"
                        id="a36"
                        x3="11.57890619"
                        xFract="0.57894531"
                        y3="5.39583017"
                        yFract="0.26979151"
                        z3="12.65180139"
                        zFract="0.63259007"/>
                  <atom elementType="C"
                        id="a37"
                        x3="12.01391624"
                        xFract="0.60069581"
                        y3="3.94998321"
                        yFract="0.19749916"
                        z3="12.8863028"
                        zFract="0.64431514"/>
                  <atom elementType="C"
                        id="a38"
                        x3="13.07777805"
                        xFract="0.6538889"
                        y3="3.82750839"
                        yFract="0.19137542"
                        z3="13.97707776"
                        zFract="0.69885389"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="C12H26">
                  <atomArray count="12 26" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">144.1284</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
