<?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">5.0.4</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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">7s6p5d1f 7s4p1d 7s4p1d 4s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">6s3p2d1f 3s2p1d 3s2p1d 2s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="60">1 2 2 2 2 2 3 4 4 4 3 4 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4 3 4 3 4 4 4 3 4 4 4 4 3 4 4 3 4 3 4 4 4 4 3 3 4 4 3 4 3 4 4</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ta</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ta</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="0.693608"
                        y3="-0.362277"
                        z3="-0.173785"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.475179"
                        y3="-0.699075"
                        z3="1.644703"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.343937"
                        y3="0.531142"
                        z3="-0.952229"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.688071"
                        y3="-2.292666"
                        z3="-0.779702"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.389814"
                        y3="1.461837"
                        z3="0.177621"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.362375"
                        y3="-0.483991"
                        z3="0.253327"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.493479"
                        y3="0.088788"
                        z3="2.29394"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.27507"
                        y3="-0.559897"
                        z3="2.736774"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.973337"
                        y3="0.769682"
                        z3="1.57946"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.073629"
                        y3="0.701473"
                        z3="3.116159"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.869728"
                        y3="-1.640468"
                        z3="2.556246"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.134235"
                        y3="-2.274592"
                        z3="2.041372"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.634034"
                        y3="-2.3053"
                        z3="3.005346"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.351145"
                        y3="-1.128114"
                        z3="3.390192"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.404815"
                        y3="-1.214929"
                        z3="-0.395269"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.536455"
                        y3="-0.289249"
                        z3="-0.973743"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.402374"
                        y3="0.246872"
                        z3="-0.536519"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.813788"
                        y3="-0.581037"
                        z3="-2.005515"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.773189"
                        y3="1.555883"
                        z3="-2.74912"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.560708"
                        y3="1.751381"
                        z3="-1.678988"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.428167"
                        y3="2.310307"
                        z3="-1.275257"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.687458"
                        y3="2.411863"
                        z3="-1.628358"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.261743"
                        y3="-2.897408"
                        z3="-1.680159"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.771571"
                        y3="-3.761786"
                        z3="-1.209581"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.027759"
                        y3="-2.176002"
                        z3="-1.983823"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.234128"
                        y3="-3.275322"
                        z3="-2.595775"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.156892"
                        y3="-4.152195"
                        z3="0.112009"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.657034"
                        y3="-3.269893"
                        z3="-0.334815"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.276907"
                        y3="-3.640532"
                        z3="-1.174671"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.329722"
                        y3="-2.850432"
                        z3="0.425481"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.219143"
                        y3="2.896231"
                        z3="0.215561"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.074819"
                        y3="3.271217"
                        z3="-0.821991"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.029263"
                        y3="3.239484"
                        z3="1.020338"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.902085"
                        y3="2.682705"
                        z3="0.656117"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.253549"
                        y3="4.31553"
                        z3="0.963102"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.878569"
                        y3="2.968938"
                        z3="2.077123"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.423213"
                        y3="3.635513"
                        z3="0.791365"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.217158"
                        y3="4.715784"
                        z3="0.817648"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.333844"
                        y3="3.486609"
                        z3="0.194264"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.626017"
                        y3="3.305065"
                        z3="1.822788"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.253974"
                        y3="-2.329441"
                        z3="0.038484"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.553754"
                        y3="-1.554212"
                        z3="-0.309108"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.105196"
                        y3="-0.603143"
                        z3="-0.360554"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.237908"
                        y3="-1.817275"
                        z3="-1.32725"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-2.363687"
                        y3="-1.453018"
                        z3="0.643425"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.850063"
                        y3="-2.42972"
                        z3="0.63288"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-2.848565"
                        y3="-1.205035"
                        z3="2.07352"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.000525"
                        y3="-1.147638"
                        z3="2.769826"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.40765"
                        y3="-0.258312"
                        z3="2.143991"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.521562"
                        y3="-2.010431"
                        z3="2.406327"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.478074"
                        y3="1.313205"
                        z3="0.690281"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-1.603081"
                        y3="0.858988"
                        z3="0.20616"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-0.24307"
                        y3="0.386921"
                        z3="-2.54986"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.257615"
                        y3="1.356045"
                        z3="-2.599344"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.227931"
                        y3="-0.400867"
                        z3="-3.149228"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-1.628254"
                        y3="0.382103"
                        z3="-2.408842"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.145048"
                        y3="-0.556902"
                        z3="-2.642941"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-2.380574"
                        y3="1.351746"
                        z3="-1.751723"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.019654"
                        y3="2.384404"
                        z3="-1.737096"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.468007"
                        y3="1.241442"
                        z3="-1.710582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C16H38N5Ta">
                  <atomArray count="16 38 5 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.1525999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.6936,-.3623,-.1738;1.4752,-.6991,1.6447;2.3439,.5311,-.9522;.6881,-2.2927,-.7797;-.3898,1.4618,.1776;-1.3624,-.484,.2533;2.4935,.0888,2.2939;3.2751,-.5599,2.7368;2.9733,.7697,1.5795;2.0736,.7015,3.1162;.8697,-1.6405,2.5562;.1342,-2.2746,2.0414;1.634,-2.3053,3.0053;.3511,-1.1281,3.3902;3.4048,-1.2149,-.3953;3.5365,-.2892,-.9737;4.4024,.2469,-.5365;3.8138,-.581,-2.0055;2.7732,1.5559,-2.7491;2.5607,1.7514,-1.679;3.4282,2.3103,-1.2753;1.6875,2.4119,-1.6284;-.2617,-2.8974,-1.6802;-.7716,-3.7618,-1.2096;-1.0278,-2.176,-1.9838;.2341,-3.2753,-2.5958;1.1569,-4.1522,.112;1.657,-3.2699,-.3348;2.2769,-3.6405,-1.1747;2.3297,-2.8504,.4255;-.2191,2.8962,.2156;-.0748,3.2712,-.822;1.0293,3.2395,1.0203;1.9021,2.6827,.6561;1.2535,4.3155,.9631;.8786,2.9689,2.0771;-1.4232,3.6355,.7914;-1.2172,4.7158,.8176;-2.3338,3.4866,.1943;-1.626,3.3051,1.8228;-4.254,-2.3294,.0385;-3.5538,-1.5542,-.3091;-4.1052,-.6031,-.3606;-3.2379,-1.8173,-1.3273;-2.3637,-1.453,.6434;-1.8501,-2.4297,.6329;-2.8486,-1.205,2.0735;-2.0005,-1.1476,2.7698;-3.4076,-.2583,2.144;-3.5216,-2.0104,2.4063;-2.4781,1.3132,.6903;-1.6031,.859,.2062;-.2431,.3869,-2.5499;.2576,1.356,-2.5993;.2279,-.4009,-3.1492;-1.6283,.3821,-2.4088;-2.145,-.5569,-2.6429;-2.3806,1.3517,-1.7517;-2.0197,2.3844,-1.7371;-3.468,1.2414,-1.7106;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</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">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</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">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1536</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">reaction-16_nebts_freq</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2372.0217459673 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-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">1.081e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.049 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">0.025 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.077 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="180">0.00 0.00 0.00 0.00 0.00 0.00 -391.28 34.61 61.79 69.59 79.07 88.20 98.22 107.28 109.65 112.84 119.07 125.41 130.21 144.32 151.57 163.75 169.62 186.32 197.89 207.18 212.85 225.35 229.77 231.01 236.90 239.59 246.11 253.67 256.73 260.87 264.96 269.41 290.29 298.72 311.87 316.88 323.44 327.77 357.19 359.44 366.43 376.89 402.99 414.07 414.40 449.51 483.42 526.48 538.61 544.97 549.32 595.68 602.56 659.17 720.02 738.57 774.49 848.05 888.91 894.93 914.20 923.88 940.70 953.73 955.72 988.98 992.49 999.49 1006.90 1012.04 1018.40 1056.07 1072.69 1075.56 1077.07 1087.89 1089.27 1093.35 1096.41 1116.89 1128.22 1147.87 1152.71 1154.50 1155.28 1168.72 1188.27 1218.73 1219.82 1225.22 1228.08 1247.86 1269.30 1274.39 1278.66 1281.03 1286.34 1331.29 1335.73 1344.32 1363.34 1378.79 1383.66 1392.27 1393.76 1399.11 1411.12 1414.27 1416.81 1418.50 1436.04 1438.42 1440.83 1446.02 1448.84 1450.75 1452.65 1453.75 1454.82 1457.85 1461.11 1461.70 1464.06 1464.56 1467.31 1467.98 1469.30 1472.00 1478.69 1481.32 1482.35 1486.39 1488.86 1495.33 1507.63 1624.68 2952.79 2981.34 2982.39 2983.04 2985.75 2986.89 2990.30 3039.13 3040.70 3043.60 3047.39 3048.82 3050.72 3054.53 3054.99 3060.23 3061.13 3063.61 3133.31 3138.52 3143.12 3143.40 3147.45 3148.56 3149.78 3151.91 3152.40 3157.05 3158.65 3163.53 3170.08 3170.42 3175.27 3180.67 3183.69 3197.13 3238.79 3244.73</array>
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                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C16H38N5Ta">
                  <atomArray count="16 38 5 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.1525999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.6936,-.3623,-.1738;1.4752,-.6991,1.6447;2.3439,.5311,-.9522;.6881,-2.2927,-.7797;-.3898,1.4618,.1776;-1.3624,-.484,.2533;2.4935,.0888,2.2939;3.2751,-.5599,2.7368;2.9733,.7697,1.5795;2.0736,.7015,3.1162;.8697,-1.6405,2.5562;.1342,-2.2746,2.0414;1.634,-2.3053,3.0053;.3511,-1.1281,3.3902;3.4048,-1.2149,-.3953;3.5365,-.2892,-.9737;4.4024,.2469,-.5365;3.8138,-.581,-2.0055;2.7732,1.5559,-2.7491;2.5607,1.7514,-1.679;3.4282,2.3103,-1.2753;1.6875,2.4119,-1.6284;-.2617,-2.8974,-1.6802;-.7716,-3.7618,-1.2096;-1.0278,-2.176,-1.9838;.2341,-3.2753,-2.5958;1.1569,-4.1522,.112;1.657,-3.2699,-.3348;2.2769,-3.6405,-1.1747;2.3297,-2.8504,.4255;-.2191,2.8962,.2156;-.0748,3.2712,-.822;1.0293,3.2395,1.0203;1.9021,2.6827,.6561;1.2535,4.3155,.9631;.8786,2.9689,2.0771;-1.4232,3.6355,.7914;-1.2172,4.7158,.8176;-2.3338,3.4866,.1943;-1.626,3.3051,1.8228;-4.254,-2.3294,.0385;-3.5538,-1.5542,-.3091;-4.1052,-.6031,-.3606;-3.2379,-1.8173,-1.3273;-2.3637,-1.453,.6434;-1.8501,-2.4297,.6329;-2.8486,-1.205,2.0735;-2.0005,-1.1476,2.7698;-3.4076,-.2583,2.144;-3.5216,-2.0104,2.4063;-2.4781,1.3132,.6903;-1.6031,.859,.2062;-.2431,.3869,-2.5499;.2576,1.356,-2.5993;.2279,-.4009,-3.1492;-1.6283,.3821,-2.4088;-2.145,-.5569,-2.6429;-2.3806,1.3517,-1.7517;-2.0197,2.3844,-1.7371;-3.468,1.2414,-1.7106;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-961.63901905</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2372.02174597</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3333.66076502</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6040.46107578</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2706.80031077</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1875.29415403</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">913.65513499</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05251860</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999922146312</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999922146312</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999844292625</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-101.162744992317</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.111394288376</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-107.274139280692</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="516">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="516">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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="516"
                            units="nonsi:electronvolt">-391.1954 -391.1161 -391.0607 -390.8349 -390.6372 -280.1123 -279.2036 -279.1584 -279.0290 -279.0072 -279.0003 -278.9313 -278.8616 -278.8208 -278.1461 -278.0791 -278.0620 -278.0147 -278.0025 -277.4305 -277.2727 -74.9740 -40.6029 -40.5105 -40.4368 -25.9572 -24.6367 -24.4544 -24.4344 -23.9109 -21.7143 -21.0530 -20.2182 -19.5273 -19.4965 -19.3100 -18.9329 -18.8289 -17.8991 -17.3675 -16.7303 -16.6532 -16.5895 -15.6896 -15.1415 -14.5354 -13.9101 -13.4475 -13.0381 -12.9429 -12.8453 -12.7871 -12.6909 -12.6556 -12.5314 -12.3336 -12.2980 -12.2730 -12.2317 -12.2094 -11.8013 -11.6399 -11.0475 -10.8721 -10.8245 -10.7905 -10.7407 -10.6751 -10.5317 -10.4681 -10.3404 -10.2730 -10.1940 -9.9373 -9.9288 -9.7148 -9.6662 -9.6176 -9.5498 -9.3495 -9.2017 -9.1366 -8.8637 -8.1375 -7.7944 -7.2683 -6.4745 -6.3658 -6.1011 -5.6471 -4.9581 -0.5295 -0.3875 -0.1551 0.7302 1.2954 1.6697 1.7855 1.8333 2.1803 2.3566 2.5643 2.6863 2.9098 3.0775 3.1054 3.1378 3.4028 3.5107 3.5828 3.5923 3.6697 3.7415 3.8172 3.9510 4.0132 4.2277 4.3503 4.3766 4.4478 4.5904 4.6561 4.7395 4.8074 4.8182 4.9724 5.1246 5.1510 5.2807 5.4137 5.5398 5.5684 5.8848 5.9790 6.0209 6.2329 6.4830 6.5123 6.6539 6.7098 6.8127 6.8933 7.0946 7.2145 7.4858 7.7363 7.7576 7.9203 8.1109 8.3686 8.5947 8.9474 9.0911 9.2264 9.6290 9.8648 10.2787 10.4589 10.8918 10.9463 11.2184 11.5420 11.6755 11.8636 12.1535 12.5929 12.7778 13.0087 13.2131 13.5167 13.7067 13.8305 13.9781 14.3266 14.6310 14.7942 15.0209 15.2819 15.6307 15.7977 15.8888 15.9450 16.0724 16.2697 16.3593 16.4400 16.6444 16.8052 16.8566 16.8972 16.9881 17.2500 17.3832 17.4113 17.5225 17.6057 17.8029 17.9612 18.0376 18.1070 18.2634 18.3283 18.3710 18.4361 18.5426 18.5945 18.7107 18.7909 18.8560 18.8936 19.0156 19.0669 19.2652 19.3237 19.4678 19.5557 19.6430 19.7741 19.8079 19.8857 19.9868 20.0215 20.1733 20.2534 20.5685 20.6480 20.7448 20.8554 21.0209 21.0523 21.1515 21.3738 21.4286 21.5313 21.6656 21.7515 22.0219 22.1928 22.2630 22.4269 22.4646 22.7470 22.7980 23.2081 23.4615 23.5487 23.6529 23.8796 24.2481 24.3140 24.7226 24.8981 25.4754 25.9230 26.1882 26.3147 26.6970 26.9374 27.0255 27.3526 27.5939 27.7617 27.8126 28.1250 28.4653 28.7147 28.8595 28.9994 29.4617 29.8542 30.0071 30.3413 30.4467 30.8636 31.1178 31.6047 31.8389 32.1172 32.3671 32.6098 32.8458 33.1550 33.3522 33.4539 33.8527 34.0613 34.2742 34.5316 35.1593 35.3145 35.6327 35.9966 36.3926 36.4408 36.7396 36.8677 36.9676 37.5902 37.7572 38.2310 38.7267 38.9936 39.2333 39.7190 40.1443 40.8511 40.9582 41.0934 41.5318 41.7428 41.8321 42.0376 42.1132 42.3638 42.3921 42.6066 42.6651 42.7023 43.0281 43.1861 43.3356 43.5027 43.8206 43.9694 44.2348 44.3208 44.5721 45.3267 45.5366 45.7625 46.1895 46.5290 46.7962 47.3151 47.3570 47.6089 48.0360 48.1296 48.1790 48.2390 48.3629 48.7353 48.8152 48.8837 49.0692 49.1032 49.1485 49.3135 49.3775 49.5640 49.6476 49.7351 49.8603 50.0269 50.0873 50.2979 50.3646 50.4357 50.7590 50.8069 50.8364 50.9611 51.0764 51.2751 51.3469 51.4458 51.6059 51.6190 51.7304 51.9237 52.0806 52.1533 52.2055 52.3640 52.5286 52.5726 52.6122 52.8918 52.9202 53.0017 53.2130 53.3399 53.4619 53.9006 54.0680 54.2327 54.4430 54.7413 54.8233 55.0979 55.2309 55.7274 55.8546 56.1459 56.4187 57.0528 57.2444 57.3334 57.5298 57.7153 58.1298 58.3296 58.6647 59.3511 59.7306 59.9754 60.2531 60.4712 60.5984 60.8372 60.8486 60.9889 61.1424 61.4544 61.6831 61.7739 62.1126 62.4120 62.5221 62.8410 63.0140 63.2241 63.3981 63.5686 63.8577 64.3802 64.6920 65.3541 65.7809 65.9379 66.1388 66.3686 66.5547 66.6859 66.8242 67.0344 67.2398 67.3439 67.9006 68.0636 68.1304 68.4221 68.9242 69.1014 69.5797 69.7882 70.1254 70.3394 71.1083 71.2263 71.5478 71.7871 72.1723 72.3270 72.5947 72.6694 72.8613 72.9739 73.1186 73.3248 73.5544 73.7944 73.8996 74.0322 74.0655 74.3769 74.3988 74.7415 75.8106 75.8368 77.0412 77.6383 78.3331 78.4307 78.6078 78.7376 78.9337 79.2628 79.5508 79.5988 79.7792 79.9268 80.1019 80.1996 80.4717 80.5900 80.6772 80.8589 80.9751 81.2437 81.3984 81.7452 82.0701 82.2324 82.4726 82.7427 82.9615 83.2229 83.3744 83.6356 84.1160 85.3925 85.6542 85.7520 86.1514 86.2561 86.3306 86.6556 86.9924 87.5831 88.2933 91.0183 91.5060 94.2619 1925.4041 17511.6637</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="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">0.949416 -0.631507 -0.632926 -0.622064 -0.481264 -0.506918 0.094776 0.028430 0.078532 0.037949 0.085265 0.078070 0.026894 0.044578 0.064849 0.106489 0.034066 0.037765 0.038040 0.087934 0.025010 0.059733 0.107389 0.024944 0.058430 0.033244 0.027414 0.083274 0.032875 0.082486 -0.051608 0.050522 -0.025501 0.047525 0.029353 0.036982 -0.042967 0.039078 0.048313 0.038913 0.030406 -0.012728 0.035270 0.035894 -0.047778 0.043425 -0.024901 0.036836 0.030078 0.033051 0.040572 0.252543 -0.189515 0.056670 0.079654 -0.001753 0.029593 -0.110148 0.033342 0.025705</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="60">0.019480 -0.161326 -0.175876 -0.170678 -0.130982 -0.142415 0.024676 0.017072 0.038784 0.019697 0.025974 0.043945 0.017765 0.021274 0.045272 0.028084 0.018259 0.023660 0.021670 0.015982 0.016871 0.031401 0.022697 0.015059 0.037458 0.020938 0.018275 0.021470 0.020539 0.037511 0.018804 0.017171 -0.059043 0.036770 0.026900 0.030073 -0.070506 0.032938 0.028619 0.028760 0.028337 -0.067140 0.027617 0.025506 0.021969 0.030739 -0.068644 0.029186 0.024272 0.027726 0.012358 0.139210 -0.176744 0.039022 0.044769 0.014402 0.024221 -0.144452 0.019890 0.014740</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">12.0506 7.6315 7.6329 7.6221 7.4813 7.5069 5.9052 0.9716 0.9215 0.9621 5.9147 0.9219 0.9731 0.9554 0.9352 5.8935 0.9659 0.9622 0.9620 5.9121 0.9750 0.9403 5.8926 0.9751 0.9416 0.9668 0.9726 5.9167 0.9671 0.9175 6.0516 0.9495 6.0255 0.9525 0.9706 0.9630 6.0430 0.9609 0.9517 0.9611 0.9696 6.0127 0.9647 0.9641 6.0478 0.9566 6.0249 0.9632 0.9699 0.9669 0.9594 5.7475 6.1895 0.9433 0.9203 6.0018 0.9704 6.1101 0.9667 0.9743</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">13.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="60">0.9494 -0.6315 -0.6329 -0.6221 -0.4813 -0.5069 0.0948 0.0284 0.0785 0.0379 0.0853 0.0781 0.0269 0.0446 0.0648 0.1065 0.0341 0.0378 0.0380 0.0879 0.0250 0.0597 0.1074 0.0249 0.0584 0.0332 0.0274 0.0833 0.0329 0.0825 -0.0516 0.0505 -0.0255 0.0475 0.0294 0.0370 -0.0430 0.0391 0.0483 0.0389 0.0304 -0.0127 0.0353 0.0359 -0.0478 0.0434 -0.0249 0.0368 0.0301 0.0331 0.0406 0.2525 -0.1895 0.0567 0.0797 -0.0018 0.0296 -0.1101 0.0333 0.0257</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">6.1390 3.1318 3.1015 3.1259 3.0356 3.0027 3.8956 0.9785 0.9899 0.9798 3.9031 0.9888 0.9796 0.9814 0.9937 3.8865 0.9788 0.9763 0.9791 3.9318 0.9817 0.9935 3.9047 0.9819 1.0048 0.9772 0.9838 3.8946 0.9768 0.9821 4.1626 0.9584 3.9272 1.0206 0.9863 0.9992 3.9766 0.9887 0.9916 0.9923 0.9876 3.9382 1.0007 0.9989 4.1754 0.9591 3.9342 1.0066 0.9975 0.9876 0.9925 3.8856 3.8906 0.9825 0.9391 4.0572 0.9825 3.8767 0.9909 0.9806</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">6.1390 3.1318 3.1015 3.1259 3.0356 3.0027 3.8956 0.9785 0.9899 0.9798 3.9031 0.9888 0.9796 0.9814 0.9937 3.8865 0.9788 0.9763 0.9791 3.9318 0.9817 0.9935 3.9047 0.9819 1.0048 0.9772 0.9838 3.8946 0.9768 0.9821 4.1626 0.9584 3.9272 1.0206 0.9863 0.9992 3.9766 0.9887 0.9916 0.9923 0.9876 3.9382 1.0007 0.9989 4.1754 0.9591 3.9342 1.0066 0.9975 0.9876 0.9925 3.8856 3.8906 0.9825 0.9391 4.0572 0.9825 3.8767 0.9909 0.9806</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -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="61">1.0824 1.0218 1.0820 0.7163 0.8110 0.5430 0.9775 0.9778 0.9664 0.9995 0.9860 0.9754 0.9795 1.2001 0.9779 1.1082 0.9560 0.9454 0.9582 0.9479 0.9540 0.9533 0.9344 0.9510 0.9522 0.9551 0.9509 0.9609 0.9543 0.9520 0.9545 0.9553 0.9605 0.9484 0.8986 1.0727 1.0814 0.9567 0.9593 0.9581 0.9597 0.9533 0.9559 0.9587 0.9563 0.9586 1.0721 0.9221 1.0683 0.9614 0.9582 0.9615 0.9154 0.4549 0.8875 0.8990 1.4332 0.9340 1.4405 0.9327 0.9430</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 1 0 2 0 3 0 4 0 5 0 52 1 6 1 10 2 15 2 19 3 22 3 27 4 30 4 51 5 44 5 51 6 7 6 8 6 9 10 11 10 12 10 13 14 15 15 16 15 17 18 19 19 20 19 21 22 23 22 24 22 25 26 27 27 28 27 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 41 42 41 43 41 44 44 45 44 46 46 47 46 48 46 49 50 51 51 57 52 53 52 54 52 55 55 56 55 57 57 58 57 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079995348</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719014397175</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-74.72799 75.22595 0.49796 38.93323 -39.30693 -0.37371 16.10539 -15.37462 0.73077</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.96002</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.44018</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">481.46</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-961.71901440</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.53483996</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02725851</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-961.15408339</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03009105</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.53483996</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.56493101</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-961.15408339</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15313918</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.04810968</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01630851</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02109714</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08551533</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15313918</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08551533</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-961.23865450</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.48035989</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
