<?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:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="52">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.697914"
                        y3="-2.412403"
                        z3="-0.638754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.200379"
                        y3="-2.368022"
                        z3="1.412151"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.86051"
                        y3="2.04698"
                        z3="0.52649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.879999"
                        y3="-2.363962"
                        z3="-0.25333"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.582064"
                        y3="-0.991558"
                        z3="0.271301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.511885"
                        y3="-1.749035"
                        z3="-0.493384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.75131"
                        y3="-2.520916"
                        z3="-1.476199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.052211"
                        y3="-3.490242"
                        z3="0.736084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.166825"
                        y3="0.229114"
                        z3="-0.317003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.305444"
                        y3="-2.207696"
                        z3="0.219858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.743162"
                        y3="1.23488"
                        z3="0.349959"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.323738"
                        y3="2.407778"
                        z3="-0.382123"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.875694"
                        y3="1.310911"
                        z3="1.840481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.984298"
                        y3="-2.767703"
                        z3="-0.141285"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.89737"
                        y3="-1.574407"
                        z3="-0.051582"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.407607"
                        y3="-0.296478"
                        z3="0.189252"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.268519"
                        y3="-1.76901"
                        z3="-0.189866"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.287502"
                        y3="0.775853"
                        z3="0.269467"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.137731"
                        y3="-0.694339"
                        z3="-0.081911"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.655533"
                        y3="0.586848"
                        z3="0.137669"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.634308"
                        y3="2.463719"
                        z3="0.080385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.831246"
                        y3="3.159939"
                        z3="0.971404"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.224338"
                        y3="2.254266"
                        z3="-1.231378"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.393096"
                        y3="3.654715"
                        z3="0.542958"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.006483"
                        y3="2.743573"
                        z3="-1.642087"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.818446"
                        y3="3.446122"
                        z3="-0.761224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.410545"
                        y3="-0.960835"
                        z3="1.341775"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.332265"
                        y3="-1.427088"
                        z3="-1.513461"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.566495"
                        y3="-1.761078"
                        z3="-2.234438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.807122"
                        y3="-2.465921"
                        z3="-1.202248"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.582454"
                        y3="-3.493893"
                        z3="-1.941954"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.109689"
                        y3="-3.59752"
                        z3="0.986271"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.514004"
                        y3="-3.330435"
                        z3="1.667707"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.719241"
                        y3="-4.440071"
                        z3="0.311891"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.125894"
                        y3="0.303592"
                        z3="-1.39999"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.915255"
                        y3="3.350601"
                        z3="-0.008986"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.405609"
                        y3="2.463185"
                        z3="-0.23065"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.139626"
                        y3="2.359913"
                        z3="-1.455461"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.915744"
                        y3="1.491114"
                        z3="2.124916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.300406"
                        y3="2.154584"
                        z3="2.232771"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.544696"
                        y3="0.414949"
                        z3="2.362002"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.389476"
                        y3="-3.492195"
                        z3="-0.848076"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.90624"
                        y3="-3.265983"
                        z3="0.827078"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.347527"
                        y3="-0.117681"
                        z3="0.314325"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.657199"
                        y3="-2.760764"
                        z3="-0.38731"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.203217"
                        y3="-0.850432"
                        z3="-0.19088"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.330062"
                        y3="1.43115"
                        z3="0.203578"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.164887"
                        y3="3.316484"
                        z3="1.989696"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.856224"
                        y3="1.719049"
                        z3="-1.92936"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.018483"
                        y3="4.200041"
                        z3="1.238367"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.327366"
                        y3="2.581038"
                        z3="-2.662984"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.772894"
                        y3="3.832833"
                        z3="-1.092073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.6979,-2.4124,-.6388;-.2004,-2.368,1.4122;2.8605,2.047,.5265;-2.88,-2.364,-.2533;-2.5821,-.9916,.2713;-1.5119,-1.749,-.4934;-3.7513,-2.5209,-1.4762;-3.0522,-3.4902,.7361;-3.1668,.2291,-.317;-.3054,-2.2077,.2199;-3.7432,1.2349,.35;-4.3237,2.4078,-.3821;-3.8757,1.3109,1.8405;1.9843,-2.7677,-.1413;2.8974,-1.5744,-.0516;2.4076,-.2965,.1893;4.2685,-1.769,-.1899;3.2875,.7759,.2695;5.1377,-.6943,-.0819;4.6555,.5868,.1377;1.6343,2.4637,.0804;.8312,3.1599,.9714;1.2243,2.2543,-1.2314;-.3931,3.6547,.543;-.0065,2.7436,-1.6421;-.8184,3.4461,-.7612;-2.4105,-.9608,1.3418;-1.3323,-1.4271,-1.5135;-3.5665,-1.7611,-2.2344;-4.8071,-2.4659,-1.2022;-3.5825,-3.4939,-1.942;-4.1097,-3.5975,.9863;-2.514,-3.3304,1.6677;-2.7192,-4.4401,.3119;-3.1259,.3036,-1.4;-3.9153,3.3506,-.009;-5.4056,2.4632,-.2306;-4.1396,2.3599,-1.4555;-4.9157,1.4911,2.1249;-3.3004,2.1546,2.2328;-3.5447,.4149,2.362;2.3895,-3.4922,-.8481;1.9062,-3.266,.8271;1.3475,-.1177,.3143;4.6572,-2.7608,-.3873;6.2032,-.8504,-.1909;5.3301,1.4311,.2036;1.1649,3.3165,1.9897;1.8562,1.719,-1.9294;-1.0185,4.2,1.2384;-.3274,2.581,-2.663;-1.7729,3.8328,-1.0921;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1560</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">188</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1170</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2319.5209154956 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.548e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.306 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.291 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.604 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.6979139"
                                 y3="-2.41240273"
                                 z3="-0.63875395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.20037878"
                                 y3="-2.36802159"
                                 z3="1.41215063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.86051005"
                                 y3="2.04697989"
                                 z3="0.52648994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.87999897"
                                 y3="-2.36396225"
                                 z3="-0.25333047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.58206405"
                                 y3="-0.99155771"
                                 z3="0.27130118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.51188523"
                                 y3="-1.74903453"
                                 z3="-0.49338392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.7513096"
                                 y3="-2.52091578"
                                 z3="-1.47619853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.05221143"
                                 y3="-3.49024236"
                                 z3="0.73608415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.16682487"
                                 y3="0.22911417"
                                 z3="-0.31700271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.30544398"
                                 y3="-2.20769635"
                                 z3="0.21985798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.74316223"
                                 y3="1.23488002"
                                 z3="0.34995944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.32373814"
                                 y3="2.40777846"
                                 z3="-0.38212327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.87569397"
                                 y3="1.3109115"
                                 z3="1.84048113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.98429802"
                                 y3="-2.76770312"
                                 z3="-0.14128523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.89737014"
                                 y3="-1.57440688"
                                 z3="-0.05158206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4076069"
                                 y3="-0.29647769"
                                 z3="0.18925155">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.26851857"
                                 y3="-1.76900997"
                                 z3="-0.18986642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.28750151"
                                 y3="0.77585345"
                                 z3="0.26946703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.13773125"
                                 y3="-0.69433853"
                                 z3="-0.08191082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.65553313"
                                 y3="0.58684775"
                                 z3="0.13766948">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.63430839"
                                 y3="2.46371894"
                                 z3="0.08038515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.83124615"
                                 y3="3.15993922"
                                 z3="0.97140394">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.22433809"
                                 y3="2.25426577"
                                 z3="-1.23137796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.3930958"
                                 y3="3.65471474"
                                 z3="0.54295778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.00648256"
                                 y3="2.74357327"
                                 z3="-1.64208695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.81844579"
                                 y3="3.44612213"
                                 z3="-0.76122427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.41054465"
                                 y3="-0.96083522"
                                 z3="1.34177545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.33226523"
                                 y3="-1.42708814"
                                 z3="-1.5134609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.56649457"
                                 y3="-1.76107771"
                                 z3="-2.23443759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.80712159"
                                 y3="-2.46592119"
                                 z3="-1.20224791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.58245411"
                                 y3="-3.49389258"
                                 z3="-1.94195427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.10968863"
                                 y3="-3.59751966"
                                 z3="0.9862711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.51400359"
                                 y3="-3.33043502"
                                 z3="1.66770729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.71924069"
                                 y3="-4.44007102"
                                 z3="0.31189084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.12589411"
                                 y3="0.30359166"
                                 z3="-1.39999016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.91525533"
                                 y3="3.35060081"
                                 z3="-0.00898594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.40560873"
                                 y3="2.4631851"
                                 z3="-0.2306498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.13962567"
                                 y3="2.35991348"
                                 z3="-1.45546139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.91574382"
                                 y3="1.49111419"
                                 z3="2.12491609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.30040611"
                                 y3="2.15458359"
                                 z3="2.23277145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.5446963"
                                 y3="0.41494889"
                                 z3="2.36200229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.38947635"
                                 y3="-3.49219549"
                                 z3="-0.84807615">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.90623989"
                                 y3="-3.26598286"
                                 z3="0.82707766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.34752702"
                                 y3="-0.11768128"
                                 z3="0.31432452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.65719925"
                                 y3="-2.76076421"
                                 z3="-0.38730975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.20321715"
                                 y3="-0.85043237"
                                 z3="-0.19088028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.33006165"
                                 y3="1.43115004"
                                 z3="0.20357826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.16488667"
                                 y3="3.31648438"
                                 z3="1.98969604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.85622423"
                                 y3="1.71904944"
                                 z3="-1.92936028">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.01848288"
                                 y3="4.200041"
                                 z3="1.23836677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.32736564"
                                 y3="2.58103782"
                                 z3="-2.6629842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.77289404"
                                 y3="3.83283343"
                                 z3="-1.09207292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a34" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a50" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a51" order="S"/>
                           <bond atomRefs2="a26 a52" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O3">
                           <atomArray count="23 26 3" elementType="C H O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">324.2442999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.6979,-2.4124,-.6388;-.2004,-2.368,1.4122;2.8605,2.047,.5265;-2.88,-2.364,-.2533;-2.5821,-.9916,.2713;-1.5119,-1.749,-.4934;-3.7513,-2.5209,-1.4762;-3.0522,-3.4902,.7361;-3.1668,.2291,-.317;-.3054,-2.2077,.2199;-3.7432,1.2349,.35;-4.3237,2.4078,-.3821;-3.8757,1.3109,1.8405;1.9843,-2.7677,-.1413;2.8974,-1.5744,-.0516;2.4076,-.2965,.1893;4.2685,-1.769,-.1899;3.2875,.7759,.2695;5.1377,-.6943,-.0819;4.6555,.5868,.1377;1.6343,2.4637,.0804;.8312,3.1599,.9714;1.2243,2.2543,-1.2314;-.3931,3.6547,.543;-.0065,2.7436,-1.6421;-.8184,3.4461,-.7612;-2.4105,-.9608,1.3418;-1.3323,-1.4271,-1.5135;-3.5665,-1.7611,-2.2344;-4.8071,-2.4659,-1.2022;-3.5825,-3.4939,-1.942;-4.1097,-3.5975,.9863;-2.514,-3.3304,1.6677;-2.7192,-4.4401,.3119;-3.1259,.3036,-1.4;-3.9153,3.3506,-.009;-5.4056,2.4632,-.2306;-4.1396,2.3599,-1.4555;-4.9157,1.4911,2.1249;-3.3004,2.1546,2.2328;-3.5447,.4149,2.362;2.3895,-3.4922,-.8481;1.9062,-3.266,.8271;1.3475,-.1177,.3143;4.6572,-2.7608,-.3873;6.2032,-.8504,-.1909;5.3301,1.4312,.2036;1.1649,3.3165,1.9897;1.8562,1.719,-1.9294;-1.0185,4.2,1.2384;-.3274,2.581,-2.663;-1.7729,3.8328,-1.0921;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.697914"
                        y3="-2.412403"
                        z3="-0.638754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.200379"
                        y3="-2.368022"
                        z3="1.412151"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.86051"
                        y3="2.04698"
                        z3="0.52649"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.879999"
                        y3="-2.363962"
                        z3="-0.25333"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.582064"
                        y3="-0.991558"
                        z3="0.271301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.511885"
                        y3="-1.749035"
                        z3="-0.493384"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.75131"
                        y3="-2.520916"
                        z3="-1.476199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.052211"
                        y3="-3.490242"
                        z3="0.736084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.166825"
                        y3="0.229114"
                        z3="-0.317003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.305444"
                        y3="-2.207696"
                        z3="0.219858"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.743162"
                        y3="1.23488"
                        z3="0.349959"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.323738"
                        y3="2.407778"
                        z3="-0.382123"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.875694"
                        y3="1.310911"
                        z3="1.840481"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.984298"
                        y3="-2.767703"
                        z3="-0.141285"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.89737"
                        y3="-1.574407"
                        z3="-0.051582"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.407607"
                        y3="-0.296478"
                        z3="0.189252"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.268519"
                        y3="-1.76901"
                        z3="-0.189866"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.287502"
                        y3="0.775853"
                        z3="0.269467"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.137731"
                        y3="-0.694339"
                        z3="-0.081911"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.655533"
                        y3="0.586848"
                        z3="0.137669"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.634308"
                        y3="2.463719"
                        z3="0.080385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.831246"
                        y3="3.159939"
                        z3="0.971404"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.224338"
                        y3="2.254266"
                        z3="-1.231378"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.393096"
                        y3="3.654715"
                        z3="0.542958"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.006483"
                        y3="2.743573"
                        z3="-1.642087"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.818446"
                        y3="3.446122"
                        z3="-0.761224"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.410545"
                        y3="-0.960835"
                        z3="1.341775"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.332265"
                        y3="-1.427088"
                        z3="-1.513461"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.566495"
                        y3="-1.761078"
                        z3="-2.234438"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.807122"
                        y3="-2.465921"
                        z3="-1.202248"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.582454"
                        y3="-3.493893"
                        z3="-1.941954"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.109689"
                        y3="-3.59752"
                        z3="0.986271"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.514004"
                        y3="-3.330435"
                        z3="1.667707"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.719241"
                        y3="-4.440071"
                        z3="0.311891"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.125894"
                        y3="0.303592"
                        z3="-1.39999"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.915255"
                        y3="3.350601"
                        z3="-0.008986"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.405609"
                        y3="2.463185"
                        z3="-0.23065"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.139626"
                        y3="2.359913"
                        z3="-1.455461"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.915744"
                        y3="1.491114"
                        z3="2.124916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.300406"
                        y3="2.154584"
                        z3="2.232771"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.544696"
                        y3="0.414949"
                        z3="2.362002"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.389476"
                        y3="-3.492195"
                        z3="-0.848076"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.90624"
                        y3="-3.265983"
                        z3="0.827078"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.347527"
                        y3="-0.117681"
                        z3="0.314325"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.657199"
                        y3="-2.760764"
                        z3="-0.38731"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.203217"
                        y3="-0.850432"
                        z3="-0.19088"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.330062"
                        y3="1.43115"
                        z3="0.203578"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.164887"
                        y3="3.316484"
                        z3="1.989696"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.856224"
                        y3="1.719049"
                        z3="-1.92936"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.018483"
                        y3="4.200041"
                        z3="1.238367"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.327366"
                        y3="2.581038"
                        z3="-2.662984"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.772894"
                        y3="3.832833"
                        z3="-1.092073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a51" order="S"/>
                  <bond atomRefs2="a26 a52" order="S"/>
               </bondArray>
               <formula concise="C23H26O3">
                  <atomArray count="23 26 3" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">324.2442999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.6979,-2.4124,-.6388;-.2004,-2.368,1.4122;2.8605,2.047,.5265;-2.88,-2.364,-.2533;-2.5821,-.9916,.2713;-1.5119,-1.749,-.4934;-3.7513,-2.5209,-1.4762;-3.0522,-3.4902,.7361;-3.1668,.2291,-.317;-.3054,-2.2077,.2199;-3.7432,1.2349,.35;-4.3237,2.4078,-.3821;-3.8757,1.3109,1.8405;1.9843,-2.7677,-.1413;2.8974,-1.5744,-.0516;2.4076,-.2965,.1893;4.2685,-1.769,-.1899;3.2875,.7759,.2695;5.1377,-.6943,-.0819;4.6555,.5868,.1377;1.6343,2.4637,.0804;.8312,3.1599,.9714;1.2243,2.2543,-1.2314;-.3931,3.6547,.543;-.0065,2.7436,-1.6421;-.8184,3.4461,-.7612;-2.4105,-.9608,1.3418;-1.3323,-1.4271,-1.5135;-3.5665,-1.7611,-2.2344;-4.8071,-2.4659,-1.2022;-3.5825,-3.4939,-1.942;-4.1097,-3.5975,.9863;-2.514,-3.3304,1.6677;-2.7192,-4.4401,.3119;-3.1259,.3036,-1.4;-3.9153,3.3506,-.009;-5.4056,2.4632,-.2306;-4.1396,2.3599,-1.4555;-4.9157,1.4911,2.1249;-3.3004,2.1546,2.2328;-3.5447,.4149,2.362;2.3895,-3.4922,-.8481;1.9062,-3.266,.8271;1.3475,-.1177,.3143;4.6572,-2.7608,-.3873;6.2032,-.8504,-.1909;5.3301,1.4311,.2036;1.1649,3.3165,1.9897;1.8562,1.719,-1.9294;-1.0185,4.2,1.2384;-.3274,2.581,-2.663;-1.7729,3.8328,-1.0921;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="3">O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.6280 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3099</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2523.7645</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1469.0509</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1117.86967354</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2319.52091550</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3437.39058904</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6128.71909615</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2691.32850711</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02618936</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2230.66585993</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1112.79618639</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00455922</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">94.000040170314</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">94.000040170314</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">188.000080340628</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.228780653286</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1170">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1170">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1170"
                            units="nonsi:electronvolt">-524.7109 -524.5641 -523.0372 -283.3590 -281.5647 -281.4907 -281.2268 -280.3068 -280.2108 -279.9699 -279.8989 -279.8335 -279.8109 -279.8038 -279.7596 -279.7574 -279.7454 -279.7215 -279.6658 -279.6287 -279.6251 -279.3116 -279.1904 -279.1712 -279.1561 -279.1383 -33.6048 -32.9171 -31.1013 -27.3556 -26.9666 -26.5722 -25.1595 -24.6895 -23.9577 -23.6536 -23.3631 -23.1063 -22.7214 -21.9515 -21.7842 -21.6894 -20.6025 -20.2693 -19.7441 -19.2585 -18.8406 -18.2887 -17.9447 -17.8207 -17.4431 -16.7937 -16.3626 -16.2820 -16.0621 -15.8614 -15.7182 -15.6620 -15.3506 -15.1381 -14.8069 -14.7294 -14.4519 -14.3782 -14.3453 -14.2594 -14.0977 -13.8863 -13.6112 -13.5299 -13.3734 -13.1545 -12.9595 -12.9021 -12.8092 -12.6722 -12.5549 -12.5012 -12.4082 -12.3497 -12.2172 -12.0466 -11.9707 -11.5411 -11.3838 -11.0451 -11.0405 -10.4861 -10.0137 -9.5775 -9.3600 -9.1984 -8.4659 -8.3569 1.3373 1.5431 1.8368 2.0679 2.1096 2.7513 3.1257 3.5921 3.6973 3.8926 4.0716 4.2240 4.3966 4.4894 4.5188 4.7385 4.7416 4.9035 4.9647 5.0917 5.1523 5.1961 5.3553 5.4731 5.6310 5.7043 5.8140 5.9640 6.1259 6.1820 6.2437 6.2781 6.3527 6.4115 6.5691 6.6619 6.7007 6.8249 6.8297 6.9499 7.0222 7.1098 7.2536 7.4988 7.6806 7.7866 7.8180 7.9330 7.9396 7.9839 8.1262 8.2468 8.3083 8.4503 8.5499 8.6090 8.7736 8.9059 9.0223 9.0471 9.1353 9.3089 9.3322 9.3556 9.6200 9.7070 9.9242 10.0377 10.1934 10.2467 10.4632 10.5958 10.6550 10.7976 10.8434 11.0141 11.0845 11.1598 11.2691 11.4163 11.4745 11.6664 11.6701 11.7898 11.8396 11.9476 12.0511 12.1437 12.1918 12.3413 12.3759 12.5378 12.6503 12.7239 12.8687 12.9924 13.0549 13.1443 13.2493 13.4155 13.4294 13.5124 13.5347 13.6235 13.7910 13.9082 13.9673 14.0236 14.0931 14.1484 14.3166 14.4245 14.4386 14.4795 14.6067 14.7470 14.8506 14.9334 14.9854 15.0807 15.1123 15.1606 15.2761 15.3930 15.4865 15.5436 15.6189 15.7062 15.7417 15.9568 16.0031 16.1183 16.1861 16.2454 16.3165 16.4828 16.5384 16.5603 16.6101 16.7160 16.9096 16.9927 17.0972 17.1539 17.2356 17.3715 17.4886 17.5721 17.7114 17.8717 18.0942 18.1288 18.3617 18.4164 18.5805 18.6267 18.9154 19.1433 19.3182 19.3572 19.4900 19.6206 19.7268 19.8609 20.0639 20.2306 20.4285 20.4509 20.4921 20.6378 20.7994 20.8989 20.9488 21.0554 21.1353 21.2808 21.4236 21.6263 21.7319 21.8647 21.8883 22.1063 22.2126 22.5071 22.5731 22.6393 22.8254 22.9564 23.1124 23.2609 23.3337 23.6409 23.7154 23.9184 23.9627 24.0659 24.2237 24.4465 24.5137 24.5904 24.7092 24.9091 25.0646 25.3262 25.4242 25.6544 25.6975 25.7752 25.9933 26.0336 26.1452 26.4419 26.5205 26.8098 26.8761 26.9841 27.1197 27.3828 27.4174 27.5794 27.8077 27.8700 28.0814 28.2306 28.3349 28.3978 28.6197 28.7513 28.8372 28.9583 29.1089 29.2804 29.3707 29.5098 29.5961 29.6445 29.7177 29.9920 30.0193 30.1440 30.3297 30.4727 30.6009 30.6041 30.7626 30.9255 31.0011 31.1713 31.1944 31.2466 31.4283 31.7647 31.9353 31.9931 32.0836 32.1601 32.2159 32.5121 32.6735 32.7116 32.8742 32.9263 33.0352 33.2608 33.3232 33.4442 33.5532 33.6343 33.8434 33.9824 34.0656 34.3228 34.4576 34.5367 34.6280 34.7548 34.9896 35.0688 35.2100 35.3603 35.4754 35.7687 35.7853 35.9514 36.0294 36.1768 36.2328 36.3699 36.4664 36.6320 36.7396 36.8717 37.0336 37.0551 37.2326 37.3049 37.5913 37.6796 37.8254 38.0331 38.0623 38.1737 38.2639 38.3214 38.3801 38.6463 38.7479 38.8306 38.9640 39.1124 39.3089 39.3661 39.5760 39.6614 39.8170 39.8966 40.0941 40.1270 40.2300 40.3354 40.5171 40.7047 40.8194 41.0504 41.2022 41.2709 41.3734 41.4379 41.6996 41.8368 41.9445 42.0696 42.1696 42.3671 42.5064 42.6319 42.6991 42.7165 42.8928 42.9879 43.1017 43.2392 43.2705 43.5469 43.5905 43.6894 43.8625 44.1140 44.1371 44.2500 44.2958 44.4872 44.6424 44.7439 44.9589 45.0010 45.0917 45.1777 45.4152 45.4694 45.5758 45.6161 45.9349 46.0178 46.1548 46.3191 46.4605 46.6100 46.6367 46.8160 46.9630 47.0369 47.1350 47.1963 47.4437 47.6694 47.8214 48.0020 48.3209 48.3898 48.4488 48.5968 48.6928 48.7855 49.0150 49.0408 49.1547 49.5066 49.7479 49.8684 49.9360 50.2421 50.6648 50.8387 50.8948 51.1956 51.3993 51.5081 51.7744 51.9532 52.0779 52.2062 52.5266 52.7268 53.0478 53.1493 53.3809 53.4079 53.5757 53.9410 54.4018 54.6617 54.7157 55.2098 55.3711 55.4819 55.8374 56.1697 56.2162 56.5646 56.7550 57.0517 57.1173 57.2237 57.3252 57.4468 57.7230 58.0212 58.1121 58.5859 58.6515 58.8390 59.0795 59.4750 59.5926 59.8264 59.9157 60.0836 60.2450 60.5919 60.8333 61.2193 61.5786 61.9884 62.1849 62.3191 62.9274 63.1567 63.2487 63.4266 63.5867 63.7311 63.9285 64.0675 64.3828 64.6470 64.8959 65.3318 65.3584 65.6538 65.9518 66.0325 66.1101 66.6008 66.7128 67.0479 67.2462 67.3684 67.5979 67.7338 68.0103 68.0920 68.3190 68.8146 69.0218 69.5687 69.6877 69.9370 70.0312 70.3067 70.4859 71.0058 71.3064 71.3938 71.7901 72.0075 72.2215 72.3592 72.6986 72.8437 73.0973 73.2881 73.6785 73.7925 73.8669 73.9541 74.2970 74.3631 74.5715 74.8975 75.0648 75.1604 75.3386 75.5752 75.6482 75.7245 75.8560 76.3181 76.4679 76.8160 76.8440 76.9920 77.0908 77.3802 77.6245 77.7473 77.7868 77.9069 77.9833 78.1755 78.3388 78.4530 78.6327 78.8331 78.8954 79.0914 79.1510 79.2616 79.3276 79.4015 79.5353 79.6543 79.7601 79.7839 79.9763 80.0337 80.1626 80.2953 80.4563 80.7478 80.7904 80.8876 80.9830 81.2400 81.4062 81.4771 81.7269 81.9489 82.1543 82.3058 82.3250 82.4274 82.4556 82.6138 82.7405 82.8523 83.1024 83.1882 83.2621 83.4016 83.4387 83.5958 83.6200 83.7465 83.8591 84.1433 84.2104 84.3976 84.4421 84.5521 84.7513 84.8064 84.9648 85.1555 85.2081 85.3435 85.3873 85.6329 85.8140 85.8198 85.9169 85.9921 86.0779 86.1840 86.2357 86.3884 86.5020 86.5756 86.7902 86.8848 87.0159 87.0475 87.2723 87.3843 87.4338 87.6418 87.7966 87.9216 88.0676 88.2432 88.3921 88.5148 88.6059 88.7050 88.9292 89.0085 89.0556 89.1652 89.2703 89.3256 89.4022 89.4386 89.7241 89.7849 89.9059 90.0023 90.1320 90.3275 90.5141 90.8024 90.8621 90.9872 91.1828 91.4619 91.5994 91.7789 91.8333 91.9814 92.0654 92.3232 92.4019 92.6443 92.8152 92.8670 93.0283 93.1384 93.2599 93.3387 93.3783 93.4284 93.5105 93.5518 93.7878 93.8813 93.9540 94.0546 94.1685 94.2342 94.3859 94.5907 94.6889 94.8387 94.9407 95.0483 95.0578 95.2256 95.3421 95.3539 95.6288 95.6961 95.9407 96.1050 96.3208 96.4534 96.6452 96.7614 96.9740 97.0256 97.1296 97.2076 97.3385 97.4266 97.5993 97.6571 97.7361 98.0048 98.0578 98.1269 98.1486 98.3510 98.4821 98.5963 98.7102 98.7688 98.9833 99.0999 99.1573 99.2583 99.4062 99.5968 99.6576 99.8538 99.9337 100.2748 100.4364 100.5126 100.7446 100.7966 100.9227 101.0285 101.4237 101.5508 101.7255 101.8726 102.0799 102.2095 102.4008 102.4995 102.6477 102.7863 102.8871 102.9665 103.1695 103.2870 103.4507 103.7834 104.0416 104.2051 104.5967 104.6382 104.7743 104.8822 104.9143 105.0860 105.1351 105.5316 105.5911 105.6862 105.7740 105.8392 106.0221 106.1003 106.1598 106.2196 106.3916 106.4007 106.7332 106.7441 106.9815 107.1415 107.2583 107.3568 107.6545 107.7432 107.9463 108.0623 108.5524 108.6826 108.8004 108.8531 109.0374 109.2219 109.2786 109.4156 109.4737 109.5377 109.7515 109.9984 110.0914 110.1724 110.3326 110.3724 110.4769 110.6434 110.9176 111.0986 111.2355 111.3354 111.4025 111.5837 111.7403 111.9174 112.0518 112.2726 112.4321 112.5552 112.6073 112.9259 113.0124 113.1316 113.2938 113.6390 113.8036 113.9063 114.1305 114.2026 114.3992 114.6017 114.7480 114.8337 114.9249 115.0327 115.2648 115.3229 115.4806 115.5337 115.6664 115.8656 116.1116 116.3099 116.4517 116.5914 116.6579 116.6850 116.7571 116.9421 117.1079 117.1571 117.3634 117.4840 117.5014 117.5802 117.7549 117.8523 117.8861 117.9942 118.1624 118.2746 118.4538 118.5478 118.6817 118.7735 118.9354 119.2512 119.3139 119.4302 119.5434 119.6706 119.7703 119.8283 120.0561 120.3045 120.4262 120.5944 120.7156 120.7607 120.9412 121.1642 121.2995 121.4533 121.5741 121.9141 122.1957 122.2715 122.5021 122.7537 123.0233 123.2669 123.2977 123.4491 123.6985 123.9468 124.0521 124.5498 124.7348 125.3272 125.5884 125.6984 125.8082 125.9232 126.2569 126.6876 126.7585 126.9116 127.0351 127.3146 127.9559 128.1702 128.2428 128.5220 128.7401 128.9367 129.0837 129.2981 129.3691 129.5626 129.6833 129.8835 130.1015 130.2578 130.4631 130.4949 130.6340 130.7773 130.9162 131.0754 131.1890 131.2732 131.4068 131.6710 131.7764 131.9811 132.1309 132.2376 132.3324 132.5278 132.9029 133.1478 133.4117 133.6827 133.9460 134.2037 134.2658 134.5552 134.6576 134.8644 135.1552 135.2469 135.3788 135.8249 135.9544 136.1202 137.0464 137.3422 137.6015 137.7804 138.0745 138.1457 138.3527 138.6554 138.8515 139.0238 139.1687 139.6131 140.0695 140.3610 140.4618 140.6178 140.7279 141.0953 141.3784 141.5188 141.8126 141.9843 142.7084 143.1090 143.5707 143.7719 143.8466 144.2210 144.4826 144.5784 144.6893 145.1236 145.2070 145.2376 145.3648 145.5620 145.6954 146.0274 146.1144 146.2729 146.4400 146.5922 146.7143 147.0124 147.2479 147.4588 148.0467 148.1349 148.2008 148.3860 148.4653 148.5887 148.8176 148.9555 149.2565 149.4991 149.6469 150.0025 150.0312 150.1801 150.4236 150.6036 150.8185 150.8772 151.0015 151.4415 151.6622 151.9645 152.1089 152.3338 152.4308 152.7609 153.1655 153.4162 153.6816 153.7169 154.1614 154.7805 154.9449 155.2136 155.5608 156.0190 156.2947 156.4226 157.1005 157.1601 157.3572 157.6811 157.8146 157.9227 157.9893 158.4789 158.9404 159.1124 159.5628 159.8285 159.9749 160.4311 160.5300 161.1735 162.0092 162.0925 162.9151 163.6685 163.8406 164.3776 164.9750 167.4791 167.8186 169.2613 169.5251 171.9499 172.6897 172.9737 173.5781 174.7040 176.3338 177.6908 178.3777 179.6477 180.9294 182.6467 185.4287 185.7877 186.8747 187.3691 189.1471 189.8181 192.0491 192.9883 194.5806 195.6982 195.9730 198.7019 202.1002 204.5478 206.4960 207.3025 618.7092 619.4758 622.8374 626.9699 630.8116 631.1636 632.3433 634.2545 634.3515 635.5583 635.7240 636.6172 637.1210 638.9626 640.4081 642.7290 643.3317 645.0733 647.4981 650.2228 651.8896 657.2277 658.2990 1200.6754 1210.2626 1214.9429</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="52">-0.284508 -0.466170 -0.328343 0.099003 0.076617 -0.107055 -0.265959 -0.276981 -0.297346 0.378215 -0.049166 -0.243624 -0.248739 0.092513 0.032821 -0.213298 -0.244561 0.275713 -0.105256 -0.256397 0.268702 -0.223964 -0.179486 -0.130223 -0.151674 -0.188523 0.092742 0.086813 0.086763 0.097117 0.097492 0.095769 0.091771 0.097906 0.117206 0.086684 0.109501 0.095625 0.096425 0.093591 0.091260 0.119988 0.110298 0.151446 0.140785 0.156039 0.144789 0.145972 0.154655 0.155625 0.157605 0.163821</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="52">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="52">O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="52">8.2845 8.4662 8.3283 5.9010 5.9234 6.1071 6.2660 6.2770 6.2973 5.6218 6.0492 6.2436 6.2487 5.9075 5.9672 6.2133 6.2446 5.7243 6.1053 6.2564 5.7313 6.2240 6.1795 6.1302 6.1517 6.1885 0.9073 0.9132 0.9132 0.9029 0.9025 0.9042 0.9082 0.9021 0.8828 0.9133 0.8905 0.9044 0.9036 0.9064 0.9087 0.8800 0.8897 0.8486 0.8592 0.8440 0.8552 0.8540 0.8453 0.8444 0.8424 0.8362</array>
                     <array dataType="xsd:double" dictRef="o:za" size="52">8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="52">-0.2845 -0.4662 -0.3283 0.0990 0.0766 -0.1071 -0.2660 -0.2770 -0.2973 0.3782 -0.0492 -0.2436 -0.2487 0.0925 0.0328 -0.2133 -0.2446 0.2757 -0.1053 -0.2564 0.2687 -0.2240 -0.1795 -0.1302 -0.1517 -0.1885 0.0927 0.0868 0.0868 0.0971 0.0975 0.0958 0.0918 0.0979 0.1172 0.0867 0.1095 0.0956 0.0964 0.0936 0.0913 0.1200 0.1103 0.1514 0.1408 0.1560 0.1448 0.1460 0.1547 0.1556 0.1576 0.1638</array>
                     <array dataType="xsd:double" dictRef="o:va" size="52">2.1203 2.0356 2.0795 3.7287 3.7215 3.8396 3.9057 3.9064 3.8410 4.2172 3.7263 3.9209 3.9377 3.8346 3.6950 3.9236 3.9824 3.7576 3.8942 4.0116 3.7023 4.0082 3.9060 3.8574 3.8800 3.8648 1.0342 1.0377 1.0066 1.0020 1.0019 1.0002 1.0194 0.9996 1.0113 0.9940 0.9991 1.0052 0.9980 0.9986 1.0102 0.9948 1.0152 1.0002 1.0025 0.9891 1.0079 1.0067 0.9962 0.9914 0.9918 0.9845</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="52">2.1203 2.0356 2.0795 3.7287 3.7215 3.8396 3.9057 3.9064 3.8410 4.2172 3.7263 3.9209 3.9377 3.8346 3.6950 3.9236 3.9824 3.7576 3.8942 4.0116 3.7023 4.0082 3.9060 3.8574 3.8800 3.8648 1.0342 1.0377 1.0066 1.0020 1.0019 1.0002 1.0194 0.9996 1.0113 0.9940 0.9991 1.0052 0.9980 0.9986 1.0102 0.9948 1.0152 1.0002 1.0025 0.9891 1.0079 1.0067 0.9962 0.9914 0.9918 0.9845</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="52">0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="54">1.1641 0.8878 1.8841 0.9767 0.9228 0.8943 0.8801 0.9487 0.9487 0.8916 0.9784 1.0075 1.0430 1.0198 0.9896 0.9947 0.9907 0.9898 0.9862 0.9945 1.8223 0.9855 0.9572 0.9725 0.9830 0.9817 1.0030 0.9860 0.9799 1.0033 0.9297 0.9795 0.9907 1.3683 1.3904 1.3780 0.9408 1.4411 0.9885 1.3877 1.4308 0.9834 0.9834 1.4001 1.3486 1.4250 0.9842 1.4195 0.9768 1.3813 0.9855 1.3969 0.9845 0.9802</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="54">0 9 0 13 1 9 2 17 2 20 3 4 3 5 3 6 3 7 4 5 4 8 4 26 5 9 5 27 6 28 6 29 6 30 7 31 7 32 7 33 8 10 8 34 10 11 10 12 11 35 11 36 11 37 12 38 12 39 12 40 13 14 13 41 13 42 14 15 14 16 15 17 15 43 16 18 16 44 17 19 18 19 18 45 19 46 20 21 20 22 21 23 21 47 22 24 22 48 23 25 23 49 24 25 24 50 25 51</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026770693</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1117.896444235200</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.42420 28.78749 -0.63671 -2.24457 2.09531 -0.14926 -1.54755 0.44610 -1.10145</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.28096</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.25594</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
