<?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-TZVPD</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-TZVPD</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="atomdef">
                        <list dictRef="t:atom">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:atomrange">25-28</scalar>
                        </list>
                        <list dictRef="t:basis">
                           <scalar dataType="xsd:string" dictRef="cc:elementType">s</scalar>
                           <scalar dataType="xsd:string" dictRef="t:basis">def2-TZVPD</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">cam-b3lyp</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 s</array>
                     <array dataType="xsd:string" dictRef="cc:basis" size="3">def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="cc:contraction" size="3">6s3p3d1f 3s2p 6s6p3d1f</array>
                  </list>
               </parameter>
            </parameterList>
            <molecule id="initial">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90694278"
                        y3="-2.6472077"
                        z3="-0.21204298"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.98028666"
                        y3="-1.83296279"
                        z3="-0.29379797"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.59116993"
                        y3="-2.12475076"
                        z3="-0.000385"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.97024355"
                        y3="-2.24243875"
                        z3="-0.45317695"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.83102268"
                        y3="-0.41662795"
                        z3="-0.17143598"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39638196"
                        y3="-0.72324092"
                        z3="0.11800499"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.53809783"
                        y3="0.12531399"
                        z3="0.031585"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.02326677"
                        y3="-3.71991558"
                        z3="-0.30453497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.92896155"
                        y3="0.44140395"
                        z3="-0.25054597"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.39510784"
                        y3="1.52451183"
                        z3="0.14350698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.77212757"
                        y3="1.81361379"
                        z3="-0.13582698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.51263172"
                        y3="2.35542873"
                        z3="0.05832899"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9112349"
                        y3="-0.18506798"
                        z3="0.32356696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.01261489"
                        y3="1.25991086"
                        z3="0.38601596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.08489599"
                        y3="2.05381477"
                        z3="0.30938796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.50230094"
                        y3="-2.98083266"
                        z3="0.08881599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7638118"
                        y3="-2.47055972"
                        z3="0.30281297"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.97766278"
                        y3="-1.10154088"
                        z3="0.42366295"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.35938396"
                        y3="-4.04960654"
                        z3="-0.003646"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6071387"
                        y3="-3.14357064"
                        z3="0.38305796"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02991"
                        y3="3.13021165"
                        z3="0.35403896"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.38618273"
                        y3="3.42782061"
                        z3="0.14160098"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.91507444"
                        y3="0.021629"
                        z3="-0.40501195"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.63511147"
                        y3="2.46257672"
                        z3="-0.20114298"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.54654471"
                        y3="2.13946976"
                        z3="0.59285193"/>
                  <atom elementType="S"
                        id="a26"
                        x3="3.64444959"
                        y3="-0.63363093"
                        z3="0.82957891"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.4412635"
                        y3="-0.06773599"
                        z3="-0.92691189"/>
                  <atom elementType="S"
                        id="a28"
                        x3="3.44579161"
                        y3="1.91171378"
                        z3="-1.18649087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a25" 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 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C16H8S4">
                  <atomArray count="16 8 4" elementType="C H S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.43119999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S4/c1-2-9-4-5-10-6-7-12-16-13(18-20-19-17-12)8-11(3-1)14(9)15(10)16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25,27,28/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/rA:28nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSSSS/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;s26;s25s27;/rC:-1.9069,-2.6472,-.212;-2.9803,-1.833,-.2938;-.5912,-2.1248,-.0004;-3.9702,-2.2424,-.4532;-2.831,-.4166,-.1714;-.3964,-.7232,.118;-1.5381,.1253,.0316;-2.0233,-3.7199,-.3045;-3.929,.4414,-.2505;-1.3951,1.5245,.1435;-3.7721,1.8136,-.1358;-2.5126,2.3554,.0583;.9112,-.1851,.3236;1.0126,1.2599,.386;-.0849,2.0538,.3094;.5023,-2.9808,.0888;1.7638,-2.4706,.3028;1.9777,-1.1015,.4237;.3594,-4.0496,-.0036;2.6071,-3.1436,.3831;.0299,3.1302,.354;-2.3862,3.4278,.1416;-4.9151,.0216,-.405;-4.6351,2.4626,-.2011;2.5465,2.1395,.5929;3.6444,-.6336,.8296;4.4413,-.0677,-.9269;3.4458,1.9117,-1.1865;</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 s</array>
                     <array dataType="xsd:integer" dictRef="t:atoms" size="3">16 8 4</array>
                     <array dataType="xsd:integer" dictRef="t:prim" size="3">52 11 72</array>
                     <array dataType="xsd:integer" dictRef="t:cont" size="3">37 9 46</array>
                     <array dataType="xsd:string" dictRef="t:basis" size="3">def2-TZVPD def2-TZVPD def2-TZVPD</array>
                     <array dataType="xsd:string" dictRef="t:contraction" size="3">[6s3p3d1f|12s6p3d1f] [3s2p|5s2p] [6s6p3d1f|15s10p4d1f]</array>
                  </list>
               </module>
               <module cmlx:templateRef="symmetry">
                  <scalar dataType="xsd:string" dictRef="t:symmetryGroup">c1</scalar>
                  <list cmlx:templateRef="generators" endLine="233" startLine="233">
                     <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">
                     <list cmlx:templateRef="centnuclmass">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.42049730</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.25485390</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05278426</scalar>
                     </list>
                     <list cmlx:templateRef="centnuclcharge">
                        <scalar dataType="xsd:double" dictRef="cc:x3">1.30138445</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:y3">0.22531632</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:z3">-0.05415465</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="title">
                     <scalar dataType="xsd:string" dictRef="cc:title">Memory allocated for RI-J   539 MByte</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:dateEnd">
                  <scalar dataType="xsd:date">2025-07-22T22:54:27.260</scalar>
               </property>
               <property dictRef="t:energy">
                  <scalar dataType="xsd:double" units="nonsi:hartree">-2207.349087155</scalar>
               </property>
            </propertyList>
            <molecule id="atomcoord">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.90694278"
                        y3="-2.6472077"
                        z3="-0.21204298"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.98028666"
                        y3="-1.83296279"
                        z3="-0.29379796"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.59116993"
                        y3="-2.12475076"
                        z3="-0.000385"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.97024355"
                        y3="-2.24243875"
                        z3="-0.45317695"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.83102268"
                        y3="-0.41662795"
                        z3="-0.17143598"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.39638195"
                        y3="-0.72324092"
                        z3="0.11800498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.53809782"
                        y3="0.12531399"
                        z3="0.031585"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-2.02326677"
                        y3="-3.71991558"
                        z3="-0.30453497"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.92896155"
                        y3="0.44140395"
                        z3="-0.25054597"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.39510784"
                        y3="1.52451183"
                        z3="0.14350698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.77212757"
                        y3="1.81361379"
                        z3="-0.13582698"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.51263172"
                        y3="2.35542874"
                        z3="0.058329"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9112349"
                        y3="-0.18506798"
                        z3="0.32356696"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.01261489"
                        y3="1.25991086"
                        z3="0.38601596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.08489599"
                        y3="2.05381477"
                        z3="0.30938796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.50230094"
                        y3="-2.98083266"
                        z3="0.08881599"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7638118"
                        y3="-2.47055972"
                        z3="0.30281297"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.97766277"
                        y3="-1.10154088"
                        z3="0.42366295"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.35938396"
                        y3="-4.04960654"
                        z3="-0.003646"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6071387"
                        y3="-3.14357064"
                        z3="0.38305796"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02990999"
                        y3="3.13021165"
                        z3="0.35403896"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.38618273"
                        y3="3.42782061"
                        z3="0.14160099"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.91507444"
                        y3="0.021629"
                        z3="-0.40501196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.63511147"
                        y3="2.46257672"
                        z3="-0.20114298"/>
                  <atom elementType="S"
                        id="a25"
                        x3="2.54654471"
                        y3="2.13946975"
                        z3="0.59285193"/>
                  <atom elementType="S"
                        id="a26"
                        x3="3.64444959"
                        y3="-0.63363093"
                        z3="0.82957891"/>
                  <atom elementType="S"
                        id="a27"
                        x3="4.4412635"
                        y3="-0.06773599"
                        z3="-0.92691189"/>
                  <atom elementType="S"
                        id="a28"
                        x3="3.44579161"
                        y3="1.91171378"
                        z3="-1.18649087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a16" 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 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a25" 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 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
               </bondArray>
               <formula concise="C16H8S4">
                  <atomArray count="16 8 4" elementType="C H S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.43119999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H8S4/c1-2-9-4-5-10-6-7-12-16-13(18-20-19-17-12)8-11(3-1)14(9)15(10)16/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,12,2,1,16,17,15,5,3,10,18,14,7,6,13,26,25,27,28/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/rA:28nC3C3C3HC3C3C3HC3C3C3C3C3C3C3C3C3C3HHHHHHSSSS/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;s26;s25s27;/rC:-1.9069,-2.6472,-.212;-2.9803,-1.833,-.2938;-.5912,-2.1248,-.0004;-3.9702,-2.2424,-.4532;-2.831,-.4166,-.1714;-.3964,-.7232,.118;-1.5381,.1253,.0316;-2.0233,-3.7199,-.3045;-3.929,.4414,-.2505;-1.3951,1.5245,.1435;-3.7721,1.8136,-.1358;-2.5126,2.3554,.0583;.9112,-.1851,.3236;1.0126,1.2599,.386;-.0849,2.0538,.3094;.5023,-2.9808,.0888;1.7638,-2.4706,.3028;1.9777,-1.1015,.4237;.3594,-4.0496,-.0036;2.6071,-3.1436,.3831;.0299,3.1302,.354;-2.3862,3.4278,.1416;-4.9151,.0216,-.405;-4.6351,2.4626,-.2011;2.5465,2.1395,.5929;3.6444,-.6336,.8296;4.4413,-.0677,-.9269;3.4458,1.9117,-1.1865;</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">848</array>
                     <array dataType="xsd:integer" dictRef="t:occupiedmos" size="1">84</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="t:basisnumber">848</scalar>
                  <scalar dataType="xsd:integer" dictRef="t:occupied">84</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">1117</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">npspher</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">461</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">5303.65</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">1027.07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">volume</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">2274.93</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="screeningCharge">
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">cosmo</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.041536</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">correction</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">0.040296</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="t:parameter">total</scalar>
                        <scalar dataType="xsd:string" dictRef="t:value">-0.001240</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="energies" id="energies">
                     <scalar dataType="xsd:double" dictRef="cc:energy">-2207.3490871547820</scalar>
                     <scalar dataType="xsd:double" dictRef="t:energyOcCorr">-2207.3492958073</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergy">-0.0121009041</scalar>
                     <scalar dataType="xsd:double" dictRef="t:dielectricEnergyOcCorr">-0.0123095567</scalar>
                  </list>
                  <list cmlx:templateRef="radii" id="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">c h s</array>
                     <array dataType="xsd:double" dictRef="t:atomicradii" size="3">2.00 1.30 2.16</array>
                     <array dataType="xsd:string" dictRef="t:atomrange" size="3">1-3,5-7,9-18 4,8,19-24 25-28</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">168.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="t:electronCharge">-168.000000</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">218.632588 -221.191276 -2.558688 37.853141 -38.553029 -0.699888 -9.097981 9.288604 0.190623</array>
                  <scalar dataType="xsd:string" dictRef="t:debye">6.7598</scalar>
                  <scalar dataType="xsd:double" dictRef="t:onethirdtrace">-103.645780</scalar>
                  <scalar dataType="xsd:double" dictRef="t:anisotropy">18.399134</scalar>
                  <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">4723.712029 -4831.211066 -107.499037 1803.125996 -1896.344093 -93.218097 211.250870 -321.471078 -110.220208 263.886624 -268.719623 -4.832999 -83.441855 85.693138 2.251283 -61.852352 62.858793 1.006441</array>
               </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">1-84</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">1-84</array>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
