<?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:t="http://www.iochem-bd.org/dictionary/turbomole/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="turbomole.job.last">
   <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:title">
                  <scalar dataType="xsd:string">ChemShell job</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="t:atoms">
                  <list cmlx:templateRef="atoms">
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">1-3,5-7,9-18</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">c</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">4,8,19-24</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">h</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">25-26</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">li</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-mSVP</scalar>
                        </list>
                     </module>
                  </list>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">uhf</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">dft</scalar>
               </parameter>
               <parameter dictRef="cc:functional">
                  <scalar dataType="xsd:string">pbeh-3c</scalar>
               </parameter>
               <parameter dictRef="t:dftgridsize">
                  <scalar dataType="xsd:string">m4</scalar>
               </parameter>
               <parameter dictRef="t:ri">
                  <scalar dataType="xsd:string">rij</scalar>
               </parameter>
               <parameter dictRef="t:basis">
                  <list id="turbomole.basis">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">c h li</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="3">def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="3">4s2p1d 2s 3s2p</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.99116743"
                        y3="-2.67932574"
                        z3="0.00006515"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.08126687"
                        y3="-1.8780269"
                        z3="0.00015623"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.66496547"
                        y3="-2.13929977"
                        z3="-0.00030969"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.07816082"
                        y3="-2.30367799"
                        z3="0.00033503"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.94098121"
                        y3="-0.45246134"
                        z3="-0.00000607"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.48081485"
                        y3="-0.73063625"
                        z3="-0.00019996"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63460122"
                        y3="0.10492617"
                        z3="-0.00015078"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.10926587"
                        y3="-3.75747894"
                        z3="0.00020965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.05113607"
                        y3="0.39524715"
                        z3="0.00008174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.46965735"
                        y3="1.51176389"
                        z3="-0.00008919"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.87982971"
                        y3="1.7724661"
                        z3="0.00001518"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.60855506"
                        y3="2.32597614"
                        z3="-0.00005066"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.83661713"
                        y3="-0.16823885"
                        z3="-0.00000197"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.01119115"
                        y3="1.28170135"
                        z3="0.00018038"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.13477872"
                        y3="2.03751722"
                        z3="0.00013406"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.46090656"
                        y3="-2.96093963"
                        z3="-0.00055802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.72922147"
                        y3="-2.3968994"
                        z3="-0.00028047"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.98125644"
                        y3="-1.01204603"
                        z3="0.00012817"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.33079553"
                        y3="-4.03931055"
                        z3="-0.00074164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.56934844"
                        y3="-3.09056839"
                        z3="-0.00029257"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.07388964"
                        y3="3.12814912"
                        z3="0.00031019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4881756"
                        y3="3.40389477"
                        z3="0.0000087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.04796707"
                        y3="-0.02996884"
                        z3="0.00026094"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.74798721"
                        y3="2.42015421"
                        z3="0.00003656"/>
                  <atom elementType="Li"
                        id="a25"
                        x3="2.68398537"
                        y3="2.46924586"
                        z3="-0.00111674"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="3.94234365"
                        y3="-0.43694013"
                        z3="0.00269262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a25 a14" order="S"/>
                  <bond atomRefs2="a26 a18" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2">
                  <atomArray count="16 8 2" elementType="C H Li"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.05319999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8.2Li/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;/h1-5,7-9H;;/rC16H8Li2/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(18)16(12)15(10)14(9)11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,9,12,16,18,2,15,1,14,5,10,3,13,7,6;25;26/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3;;/rA:26nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHLiLi/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;/rC:-1.9912,-2.6793,.0001;-3.0813,-1.878,.0002;-.665,-2.1393,-.0003;-4.0782,-2.3037,.0003;-2.941,-.4525,0;-.4808,-.7306,-.0002;-1.6346,.1049,-.0002;-2.1093,-3.7575,.0002;-4.0511,.3952,.0001;-1.4697,1.5118,-.0001;-3.8798,1.7725,0;-2.6086,2.326,-.0001;.8366,-.1682,0;1.0112,1.2817,.0002;-.1348,2.0375,.0001;.4609,-2.9609,-.0006;1.7292,-2.3969,-.0003;1.9813,-1.012,.0001;.3308,-4.0393,-.0007;2.5693,-3.0906,-.0003;-.0739,3.1281,.0003;-2.4882,3.4039,0;-5.048,-.03,.0003;-4.748,2.4202,0;2.684,2.4692,-.0011;3.9423,-.4369,.0027;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25/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</scalar>
               </formula>
            </molecule>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="basisset">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="cc:atomType" size="3">c h li</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="3">16 8 2</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="3">25 4 16</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="3">15 2 9</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="3">def2-mSVP def2-mSVP def2-mSVP</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="3">[4s2p1d|8s4p1d] [2s|4s] [3s2p|7s3p]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="224" startLine="224">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="948" startLine="948">
                     <scalar dataType="xsd:string" dictRef="t:generators">c1(z)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
                  <module cmlx:templateRef="atomcoord">
                     <molecule id="atomcoord">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.99116743"
                                 y3="-2.67932574"
                                 z3="0.00006515"/>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.08126687"
                                 y3="-1.8780269"
                                 z3="0.00015622"/>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.66496547"
                                 y3="-2.13929977"
                                 z3="-0.00030969"/>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.07816082"
                                 y3="-2.30367799"
                                 z3="0.00033503"/>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.9409812"
                                 y3="-0.45246134"
                                 z3="-0.00000607"/>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.48081485"
                                 y3="-0.73063625"
                                 z3="-0.00019997"/>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.63460122"
                                 y3="0.10492617"
                                 z3="-0.00015078"/>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-2.10926587"
                                 y3="-3.75747894"
                                 z3="0.00020965"/>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.05113607"
                                 y3="0.39524715"
                                 z3="0.00008174"/>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.46965735"
                                 y3="1.51176389"
                                 z3="-0.00008919"/>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.87982971"
                                 y3="1.77246611"
                                 z3="0.00001518"/>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.60855506"
                                 y3="2.32597614"
                                 z3="-0.00005066"/>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.83661713"
                                 y3="-0.16823885"
                                 z3="-0.00000196"/>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.01119115"
                                 y3="1.28170135"
                                 z3="0.00018038"/>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.13477872"
                                 y3="2.03751722"
                                 z3="0.00013406"/>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.46090656"
                                 y3="-2.96093963"
                                 z3="-0.00055802"/>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.72922146"
                                 y3="-2.39689939"
                                 z3="-0.00028047"/>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.98125644"
                                 y3="-1.01204603"
                                 z3="0.00012817"/>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.33079553"
                                 y3="-4.03931055"
                                 z3="-0.00074164"/>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.56934844"
                                 y3="-3.09056839"
                                 z3="-0.00029258"/>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.07388965"
                                 y3="3.12814912"
                                 z3="0.00031019"/>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4881756"
                                 y3="3.40389477"
                                 z3="0.0000087"/>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.04796707"
                                 y3="-0.02996884"
                                 z3="0.00026094"/>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.74798721"
                                 y3="2.42015421"
                                 z3="0.00003656"/>
                           <atom elementType="Li"
                                 id="a25"
                                 x3="2.68398537"
                                 y3="2.46924586"
                                 z3="-0.00111674"/>
                           <atom elementType="Li"
                                 id="a26"
                                 x3="3.94234365"
                                 y3="-0.43694013"
                                 z3="0.00269262"/>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a25 a14" order="S"/>
                           <bond atomRefs2="a26 a18" order="S"/>
                        </bondArray>
                        <formula concise="C16H8Li2">
                           <atomArray count="16 8 2" elementType="C H Li"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">206.05319999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H8.2Li/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;/h1-5,7-9H;;/rC16H8Li2/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(18)16(12)15(10)14(9)11/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,9,12,16,18,2,15,1,14,5,10,3,13,7,6;25;26/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3;;/rA:26nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHLiLi/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;/rC:-1.9912,-2.6793,.0001;-3.0813,-1.878,.0002;-.665,-2.1393,-.0003;-4.0782,-2.3037,.0003;-2.941,-.4525,0;-.4808,-.7306,-.0002;-1.6346,.1049,-.0002;-2.1093,-3.7575,.0002;-4.0511,.3952,.0001;-1.4697,1.5118,-.0001;-3.8798,1.7725,0;-2.6086,2.326,-.0001;.8366,-.1682,0;1.0112,1.2817,.0002;-.1348,2.0375,.0001;.4609,-2.9609,-.0006;1.7292,-2.3969,-.0003;1.9813,-1.012,.0001;.3308,-4.0393,-.0007;2.5693,-3.0906,-.0003;-.0739,3.1281,.0003;-2.4882,3.4039,0;-5.048,-.03,.0003;-4.748,2.4202,0;2.684,2.4692,-.0011;3.9423,-.4369,.0027;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25/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</scalar>
                        </formula>
                     </molecule>
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.52683035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.44229734</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00000373</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.67116592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.48276586</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00000792</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   326 MByte</scalar>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">ChemShell job</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="module" id="">
                  <module cmlx:templateRef="atomcoord">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.52683035</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.44229734</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">0.00000373</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">-1.67116592</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">-0.48276586</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.00000792</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="thermochemistry">
                     <scalar dataType="xsd:double" dictRef="t:press.start" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:press.end" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.start" units="si:k">298.1</scalar>
                     <scalar dataType="xsd:double" dictRef="t:temp.end" units="si:k">298.1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2026-02-02T18:14:42.163</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-628.2080225516</scalar>
               </property>
               <property dictRef="t:zeropoint">
                  <scalar dataType="xsd:double" units="nonsi:hartree">0.18842123706</scalar>
               </property>
            </propertyList>
            <scalar dataType="xsd:date" dictRef="cc:dateEnd">2025-07-25T22:57:26.351</scalar>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.99116743"
                        y3="-2.67932574"
                        z3="0.00006515"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-3.08126687"
                        y3="-1.8780269"
                        z3="0.00015622"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.66496547"
                        y3="-2.13929977"
                        z3="-0.00030969"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.07816082"
                        y3="-2.30367799"
                        z3="0.00033503"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.9409812"
                        y3="-0.45246134"
                        z3="-0.00000607"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.48081485"
                        y3="-0.73063625"
                        z3="-0.00019997"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63460122"
                        y3="0.10492617"
                        z3="-0.00015078"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.10926587"
                        y3="-3.75747894"
                        z3="0.00020965"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.05113607"
                        y3="0.39524715"
                        z3="0.00008174"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.46965735"
                        y3="1.51176389"
                        z3="-0.00008919"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.87982971"
                        y3="1.77246611"
                        z3="0.00001518"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.60855506"
                        y3="2.32597614"
                        z3="-0.00005066"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.83661713"
                        y3="-0.16823885"
                        z3="-0.00000196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.01119115"
                        y3="1.28170135"
                        z3="0.00018038"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.13477872"
                        y3="2.03751722"
                        z3="0.00013406"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.46090656"
                        y3="-2.96093963"
                        z3="-0.00055802"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.72922146"
                        y3="-2.39689939"
                        z3="-0.00028047"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.98125644"
                        y3="-1.01204603"
                        z3="0.00012817"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.33079553"
                        y3="-4.03931055"
                        z3="-0.00074164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.56934844"
                        y3="-3.09056839"
                        z3="-0.00029258"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.07388965"
                        y3="3.12814912"
                        z3="0.00031019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4881756"
                        y3="3.40389477"
                        z3="0.0000087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.04796707"
                        y3="-0.02996884"
                        z3="0.00026094"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.74798721"
                        y3="2.42015421"
                        z3="0.00003656"/>
                  <atom elementType="Li"
                        id="a25"
                        x3="2.68398537"
                        y3="2.46924586"
                        z3="-0.00111674"/>
                  <atom elementType="Li"
                        id="a26"
                        x3="3.94234365"
                        y3="-0.43694013"
                        z3="0.00269262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a25 a14" order="S"/>
                  <bond atomRefs2="a26 a18" order="S"/>
               </bondArray>
               <formula concise="C16H8Li2">
                  <atomArray count="16 8 2" elementType="C H Li"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">206.05319999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8.2Li/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;;/h1-5,7-9H;;/rC16H8Li2/c17-12-7-6-10-5-4-9-2-1-3-11-8-13(18)16(12)15(10)14(9)11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,17,9,12,16,18,2,15,1,14,5,10,3,13,7,6;25;26/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3;;/rA:26nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHLiLi/rB:s1;s1;s2;s2;s3;s5s6;s1;s5;s7;s9;s10s11;s6;s13;s10s14;s3;s16;s13s17;s16;s17;s15;s12;s9;s11;s14;s18;/rC:-1.9912,-2.6793,.0001;-3.0813,-1.878,.0002;-.665,-2.1393,-.0003;-4.0782,-2.3037,.0003;-2.941,-.4525,0;-.4808,-.7306,-.0002;-1.6346,.1049,-.0002;-2.1093,-3.7575,.0002;-4.0511,.3952,.0001;-1.4697,1.5118,-.0001;-3.8798,1.7725,0;-2.6086,2.326,-.0001;.8366,-.1682,0;1.0112,1.2817,.0002;-.1348,2.0375,.0001;.4609,-2.9609,-.0006;1.7292,-2.3969,-.0003;1.9813,-1.012,.0001;.3308,-4.0393,-.0007;2.5693,-3.0906,-.0003;-.0739,3.1281,.0003;-2.4882,3.4039,0;-5.048,-.03,.0003;-4.748,2.4202,0;2.684,2.4692,-.0011;3.9423,-.4369,.0027;/R:/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25/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</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="orbitals" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="mooccupation">
                     <array dataType="xsd:string" dictRef="t:irrep" size="1">a</array>
                     <array dataType="xsd:integer" dictRef="t:numberofmos" size="1">274</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">55</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">274</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">55</scalar>
               </module>
               <module cmlx:templateRef="cosmo" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nppa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1082</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nspa</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">92</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nsph</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">32</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">nps</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1088</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">457</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">10.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">disex2</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">4534.51</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">rsolv [A]</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">routf</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.8500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">phsran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">ampran</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.10E-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cavity</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">closed</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">89.800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">refind</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1.300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">fepsi</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.9833887</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="cavityVolumeArea">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:surface">V1.0</scalar>
                        <scalar dataType="xsd:string" dictRef="t:matrix">V1.0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">area</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">877.24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">1799.38</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.030735</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.030140</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.000595</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-628.2080225516326</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-628.2098319263</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.1179907977</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.1198001724</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">c h li</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="3">2.00 1.30 1.57</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="3">1-3,5-7,9-18 4,8,19-24 25,26</array>
                  </list>
               </module>
               <module cmlx:templateRef="s2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">-0.00000000</scalar>
               </module>
               <module cmlx:templateRef="electrostatic.moments" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="t:nuclearCharge">110.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-110.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:charge">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:spinPolarization">-0.000000</scalar>
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-183.828251 190.555737 6.727485 -53.104244 55.628592 2.524348 -0.000871 0.003212 0.002341</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">18.2637</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-50.987724</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">59.763582</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">2138.210785 -2156.806937 -18.596153 1363.055381 -1418.528173 -55.472792 0.000109 -78.894335 -78.894226 -190.556582 206.881714 16.325132 0.055460 -0.033399 0.022061 0.030785 -0.045507 -0.014722</array>
               </module>
               <module cmlx:templateRef="energy" dictRef="cc:userDefinedModule">
                  <list>
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:bar">1.0</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrgfe"
                             units="nonsi:hartree">0.14770518644</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrener"
                             units="nonsi:hartree">0.20155397256399998</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:entropy"
                             units="nonsi2:kJ.mol-1.K-1">0.48251</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="t:thermalcorrenthalpy"
                             units="nonsi:hartree">0.20249855446799997</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="cc:freeEnergy"
                             id="free"
                             units="nonsi:hartree">-628.06031736516</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">alpha</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-55</array>
               </module>
               <module cmlx:templateRef="unrestrictedorbitals" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="t:spintype">beta</scalar>
                  <array dataType="xsd:string" dictRef="t:label" size="1">a</array>
                  <array dataType="xsd:string" dictRef="t:mosrange" size="1">1-55</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
