<?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="0.696981"
                        y3="-0.356736"
                        z3="-0.176158"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.490442"
                        y3="-0.675794"
                        z3="1.639965"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.335471"
                        y3="0.546945"
                        z3="-0.967223"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.707974"
                        y3="-2.290715"
                        z3="-0.770915"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.401973"
                        y3="1.458895"
                        z3="0.171817"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.356298"
                        y3="-0.495613"
                        z3="0.258832"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.510243"
                        y3="0.119211"
                        z3="2.277883"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.296213"
                        y3="-0.524371"
                        z3="2.72038"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.983805"
                        y3="0.796684"
                        z3="1.556001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.09349"
                        y3="0.736127"
                        z3="3.098503"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.891905"
                        y3="-1.611992"
                        z3="2.56145"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.157498"
                        y3="-2.253534"
                        z3="2.054277"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.660495"
                        y3="-2.269756"
                        z3="3.013553"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.373683"
                        y3="-1.094729"
                        z3="3.392562"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.412701"
                        y3="-1.19197"
                        z3="-0.419246"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.533708"
                        y3="-0.264696"
                        z3="-0.997519"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.398798"
                        y3="0.277157"
                        z3="-0.565695"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.806135"
                        y3="-0.553494"
                        z3="-2.031454"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.747435"
                        y3="1.575668"
                        z3="-2.76588"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.537635"
                        y3="1.769143"
                        z3="-1.694834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.401516"
                        y3="2.336304"
                        z3="-1.294877"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.658234"
                        y3="2.421137"
                        z3="-1.640355"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.23785"
                        y3="-2.908919"
                        z3="-1.666495"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.741171"
                        y3="-3.773572"
                        z3="-1.189443"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.009359"
                        y3="-2.195459"
                        z3="-1.975037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.260365"
                        y3="-3.289861"
                        z3="-2.579584"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.190336"
                        y3="-4.139343"
                        z3="0.136435"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.683901"
                        y3="-3.257818"
                        z3="-0.319201"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.304367"
                        y3="-3.632006"
                        z3="-1.157064"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.355445"
                        y3="-2.827152"
                        z3="0.435808"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.24439"
                        y3="2.894851"
                        z3="0.208932"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.106711"
                        y3="3.271154"
                        z3="-0.829007"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.003438"
                        y3="3.24956"
                        z3="1.009697"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.880117"
                        y3="2.700563"
                        z3="0.642876"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.217935"
                        y3="4.327557"
                        z3="0.951482"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.858609"
                        y3="2.977978"
                        z3="2.067045"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.453271"
                        y3="3.623486"
                        z3="0.78824"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.256672"
                        y3="4.705549"
                        z3="0.81362"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.364408"
                        y3="3.466475"
                        z3="0.193968"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.650099"
                        y3="3.291638"
                        z3="1.820379"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.22964"
                        y3="-2.370821"
                        z3="0.05631"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.537567"
                        y3="-1.590289"
                        z3="-0.295693"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.098561"
                        y3="-0.645059"
                        z3="-0.351493"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.219619"
                        y3="-1.855264"
                        z3="-1.31267"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-2.347861"
                        y3="-1.472076"
                        z3="0.655284"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.824758"
                        y3="-2.443806"
                        z3="0.650003"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-2.83427"
                        y3="-1.220937"
                        z3="2.084365"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.986512"
                        y3="-1.151075"
                        z3="2.779911"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.403033"
                        y3="-0.279652"
                        z3="2.150013"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.498846"
                        y3="-2.031281"
                        z3="2.422077"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.486959"
                        y3="1.292966"
                        z3="0.69231"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-1.609689"
                        y3="0.845128"
                        z3="0.206441"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-0.255029"
                        y3="0.370976"
                        z3="-2.552298"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.238555"
                        y3="1.343225"
                        z3="-2.609763"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.219864"
                        y3="-0.41741"
                        z3="-3.147735"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-1.639352"
                        y3="0.35637"
                        z3="-2.405765"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.149989"
                        y3="-0.587794"
                        z3="-2.632508"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-2.396759"
                        y3="1.323742"
                        z3="-1.750639"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.04323"
                        y3="2.359111"
                        z3="-1.742992"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.483498"
                        y3="1.206474"
                        z3="-1.708336"/>
               </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:.697,-.3567,-.1762;1.4904,-.6758,1.64;2.3355,.5469,-.9672;.708,-2.2907,-.7709;-.402,1.4589,.1718;-1.3563,-.4956,.2588;2.5102,.1192,2.2779;3.2962,-.5244,2.7204;2.9838,.7967,1.556;2.0935,.7361,3.0985;.8919,-1.612,2.5614;.1575,-2.2535,2.0543;1.6605,-2.2698,3.0136;.3737,-1.0947,3.3926;3.4127,-1.192,-.4192;3.5337,-.2647,-.9975;4.3988,.2772,-.5657;3.8061,-.5535,-2.0315;2.7474,1.5757,-2.7659;2.5376,1.7691,-1.6948;3.4015,2.3363,-1.2949;1.6582,2.4211,-1.6404;-.2379,-2.9089,-1.6665;-.7412,-3.7736,-1.1894;-1.0094,-2.1955,-1.975;.2604,-3.2899,-2.5796;1.1903,-4.1393,.1364;1.6839,-3.2578,-.3192;2.3044,-3.632,-1.1571;2.3554,-2.8272,.4358;-.2444,2.8949,.2089;-.1067,3.2712,-.829;1.0034,3.2496,1.0097;1.8801,2.7006,.6429;1.2179,4.3276,.9515;.8586,2.978,2.067;-1.4533,3.6235,.7882;-1.2567,4.7055,.8136;-2.3644,3.4665,.194;-1.6501,3.2916,1.8204;-4.2296,-2.3708,.0563;-3.5376,-1.5903,-.2957;-4.0986,-.6451,-.3515;-3.2196,-1.8553,-1.3127;-2.3479,-1.4721,.6553;-1.8248,-2.4438,.65;-2.8343,-1.2209,2.0844;-1.9865,-1.1511,2.7799;-3.403,-.2797,2.15;-3.4988,-2.0313,2.4221;-2.487,1.293,.6923;-1.6097,.8451,.2064;-.255,.371,-2.5523;.2386,1.3432,-2.6098;.2199,-.4174,-3.1477;-1.6394,.3564,-2.4058;-2.15,-.5878,-2.6325;-2.3968,1.3237,-1.7506;-2.0432,2.3591,-1.743;-3.4835,1.2065,-1.7083;/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_dhs_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">2372.0003323364 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">1.082e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.063 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">0.027 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.093 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 -391.44 35.11 61.76 69.59 78.84 88.09 98.33 107.22 109.59 112.78 118.84 125.46 129.94 144.15 151.27 163.88 169.59 186.28 197.94 207.53 212.78 225.35 229.82 230.95 237.03 239.46 246.05 253.50 256.67 260.90 264.95 269.57 290.46 298.78 311.72 316.98 323.35 327.78 357.45 359.59 366.40 376.84 403.04 414.11 414.55 449.41 483.58 526.31 538.52 544.93 549.44 595.53 602.49 659.18 720.01 738.54 774.55 847.98 888.80 895.14 914.19 923.79 940.66 953.80 955.71 988.91 992.56 999.56 1006.94 1012.07 1018.45 1056.11 1072.66 1075.58 1077.05 1087.87 1089.26 1093.29 1096.40 1116.82 1128.20 1147.81 1152.75 1154.53 1155.26 1168.67 1188.21 1218.69 1219.95 1225.23 1228.11 1247.77 1269.27 1274.44 1278.62 1281.13 1286.38 1331.23 1335.69 1344.34 1363.26 1378.78 1383.65 1392.22 1393.77 1399.08 1411.10 1414.22 1416.52 1418.51 1436.03 1438.36 1440.89 1446.04 1448.77 1450.80 1452.66 1453.73 1454.75 1457.81 1461.08 1461.73 1464.03 1464.57 1467.29 1468.00 1469.29 1471.92 1478.72 1481.35 1482.29 1486.36 1488.81 1495.31 1507.16 1624.72 2953.08 2981.22 2982.29 2983.14 2985.65 2986.93 2990.28 3038.95 3040.57 3043.81 3047.26 3048.64 3050.95 3054.48 3054.90 3060.14 3060.92 3063.49 3133.60 3138.88 3142.63 3143.23 3147.35 3148.48 3149.82 3151.82 3152.37 3157.08 3158.71 3163.36 3170.12 3170.24 3175.41 3180.58 3183.50 3196.95 3237.95 3245.20</array>
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                  <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:.697,-.3567,-.1762;1.4904,-.6758,1.64;2.3355,.5469,-.9672;.708,-2.2907,-.7709;-.402,1.4589,.1718;-1.3563,-.4956,.2588;2.5102,.1192,2.2779;3.2962,-.5244,2.7204;2.9838,.7967,1.556;2.0935,.7361,3.0985;.8919,-1.612,2.5614;.1575,-2.2535,2.0543;1.6605,-2.2698,3.0136;.3737,-1.0947,3.3926;3.4127,-1.192,-.4192;3.5337,-.2647,-.9975;4.3988,.2772,-.5657;3.8061,-.5535,-2.0315;2.7474,1.5757,-2.7659;2.5376,1.7691,-1.6948;3.4015,2.3363,-1.2949;1.6582,2.4211,-1.6404;-.2379,-2.9089,-1.6665;-.7412,-3.7736,-1.1894;-1.0094,-2.1955,-1.975;.2604,-3.2899,-2.5796;1.1903,-4.1393,.1364;1.6839,-3.2578,-.3192;2.3044,-3.632,-1.1571;2.3554,-2.8272,.4358;-.2444,2.8949,.2089;-.1067,3.2712,-.829;1.0034,3.2496,1.0097;1.8801,2.7006,.6429;1.2179,4.3276,.9515;.8586,2.978,2.067;-1.4533,3.6235,.7882;-1.2567,4.7055,.8136;-2.3644,3.4665,.194;-1.6501,3.2916,1.8204;-4.2296,-2.3708,.0563;-3.5376,-1.5903,-.2957;-4.0986,-.6451,-.3515;-3.2196,-1.8553,-1.3127;-2.3479,-1.4721,.6553;-1.8248,-2.4438,.65;-2.8343,-1.2209,2.0844;-1.9865,-1.1511,2.7799;-3.403,-.2797,2.15;-3.4988,-2.0313,2.4221;-2.487,1.293,.6923;-1.6097,.8451,.2064;-.255,.371,-2.5523;.2386,1.3432,-2.6098;.2199,-.4174,-3.1477;-1.6394,.3564,-2.4058;-2.15,-.5878,-2.6325;-2.3968,1.3237,-1.7506;-2.0432,2.3591,-1.743;-3.4835,1.2065,-1.7083;/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">-961.63903072</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2372.00033234</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3333.63936306</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6040.42101878</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2706.78165573</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1875.29357151</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">913.65454079</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05251929</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999944818966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999944818966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999889637931</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-101.162611658992</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.111369288573</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-107.273980947565</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">-391.1969 -391.1155 -391.0605 -390.8309 -390.6353 -280.1109 -279.2029 -279.1577 -279.0294 -279.0077 -278.9989 -278.9321 -278.8623 -278.8211 -278.1459 -278.0797 -278.0624 -278.0133 -278.0029 -277.4316 -277.2728 -74.9731 -40.6016 -40.5092 -40.4369 -25.9535 -24.6374 -24.4551 -24.4340 -23.9083 -21.7130 -21.0532 -20.2167 -19.5280 -19.4964 -19.3104 -18.9326 -18.8282 -17.8993 -17.3665 -16.7297 -16.6536 -16.5896 -15.6881 -15.1393 -14.5345 -13.9090 -13.4463 -13.0390 -12.9425 -12.8459 -12.7860 -12.6911 -12.6562 -12.5313 -12.3331 -12.2977 -12.2735 -12.2320 -12.2084 -11.8013 -11.6378 -11.0486 -10.8705 -10.8227 -10.7924 -10.7396 -10.6746 -10.5324 -10.4670 -10.3384 -10.2709 -10.1954 -9.9394 -9.9291 -9.7147 -9.6646 -9.6175 -9.5498 -9.3479 -9.2015 -9.1366 -8.8646 -8.1364 -7.7927 -7.2679 -6.4737 -6.3694 -6.0993 -5.6446 -4.9589 -0.5270 -0.3861 -0.1567 0.7300 1.2950 1.6706 1.7854 1.8333 2.1809 2.3574 2.5636 2.6874 2.9118 3.0766 3.1060 3.1376 3.4036 3.5092 3.5826 3.5920 3.6688 3.7421 3.8186 3.9516 4.0109 4.2300 4.3493 4.3772 4.4503 4.5880 4.6544 4.7391 4.8061 4.8231 4.9729 5.1249 5.1515 5.2759 5.4170 5.5417 5.5674 5.8804 5.9781 6.0110 6.2280 6.4800 6.5156 6.6524 6.7109 6.8106 6.8937 7.0894 7.2134 7.4873 7.7303 7.7569 7.9206 8.1066 8.3741 8.5970 8.9478 9.0841 9.2308 9.6306 9.8621 10.2768 10.4645 10.8923 10.9478 11.2194 11.5395 11.6777 11.8668 12.1512 12.5891 12.7771 13.0112 13.2141 13.5160 13.7102 13.8345 13.9735 14.3268 14.6252 14.7944 15.0224 15.2828 15.6270 15.7951 15.8843 15.9387 16.0735 16.2706 16.3546 16.4405 16.6404 16.8020 16.8566 16.8978 16.9881 17.2464 17.3778 17.4104 17.5234 17.6083 17.8000 17.9607 18.0425 18.1067 18.2622 18.3282 18.3713 18.4323 18.5409 18.5928 18.7048 18.7930 18.8590 18.8865 19.0139 19.0744 19.2646 19.3232 19.4674 19.5530 19.6487 19.7733 19.8081 19.8837 19.9831 20.0252 20.1718 20.2478 20.5634 20.6479 20.7437 20.8612 21.0190 21.0502 21.1535 21.3776 21.4296 21.5356 21.6674 21.7485 22.0256 22.1944 22.2545 22.4252 22.4580 22.7503 22.7995 23.2075 23.4666 23.5468 23.6554 23.8788 24.2437 24.3088 24.7210 24.9033 25.4761 25.9246 26.1783 26.3228 26.6936 26.9356 27.0223 27.3634 27.5877 27.7621 27.8166 28.1300 28.4745 28.7132 28.8639 28.9964 29.4545 29.8506 30.0101 30.3372 30.4512 30.8673 31.1178 31.6084 31.8436 32.1146 32.3692 32.6163 32.8508 33.1384 33.3443 33.4532 33.8504 34.0727 34.2670 34.5278 35.1610 35.3235 35.6418 35.9878 36.3873 36.4436 36.7407 36.8759 36.9669 37.5987 37.7515 38.2348 38.7255 38.9932 39.2240 39.7294 40.1372 40.8517 40.9559 41.0770 41.5225 41.7433 41.8337 42.0449 42.1185 42.3610 42.3920 42.6031 42.6686 42.7100 43.0319 43.1929 43.3357 43.5082 43.8222 43.9718 44.2356 44.3117 44.5588 45.3283 45.5296 45.7655 46.1919 46.5270 46.7954 47.3154 47.3564 47.6046 48.0349 48.1356 48.1753 48.2342 48.3597 48.7347 48.8188 48.8724 49.0727 49.1059 49.1497 49.3087 49.3759 49.5633 49.6412 49.7356 49.8566 50.0160 50.0906 50.2991 50.3605 50.4382 50.7771 50.8037 50.8406 50.9625 51.0780 51.2741 51.3496 51.4537 51.6021 51.6154 51.7314 51.9239 52.0852 52.1585 52.2048 52.3664 52.5197 52.5751 52.6134 52.8925 52.9267 52.9998 53.2099 53.3437 53.4520 53.9070 54.0733 54.2312 54.4538 54.7421 54.8257 55.1004 55.2307 55.7300 55.8560 56.1437 56.4188 57.0532 57.2508 57.3435 57.5281 57.7004 58.1287 58.3252 58.6641 59.3508 59.7138 59.9721 60.2500 60.4717 60.6007 60.8341 60.8472 60.9984 61.1408 61.4496 61.6878 61.7783 62.1107 62.4204 62.5121 62.8426 63.0213 63.2178 63.3912 63.5704 63.8686 64.3743 64.6942 65.3620 65.7863 65.9388 66.1322 66.3662 66.5592 66.6838 66.8235 67.0302 67.2380 67.3397 67.8997 68.0636 68.1293 68.4164 68.9242 69.1057 69.5783 69.7898 70.1291 70.3381 71.1111 71.2263 71.5440 71.7872 72.1817 72.3319 72.5937 72.6674 72.8610 72.9719 73.1125 73.3197 73.5596 73.7892 73.8979 74.0321 74.0647 74.3722 74.4012 74.7419 75.8146 75.8375 77.0400 77.6381 78.3326 78.4249 78.6113 78.7365 78.9310 79.2642 79.5498 79.5964 79.7782 79.9282 80.0986 80.2039 80.4657 80.5928 80.6772 80.8576 80.9830 81.2423 81.3996 81.7457 82.0672 82.2334 82.4683 82.7355 82.9619 83.2270 83.3759 83.6378 84.1136 85.3965 85.6513 85.7527 86.1539 86.2532 86.3242 86.6549 86.9905 87.5777 88.2899 91.0170 91.4960 94.2546 1925.4196 17511.6804</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">0.948825 -0.631545 -0.632789 -0.621944 -0.481481 -0.507107 0.094723 0.028496 0.078759 0.037892 0.085461 0.078166 0.026846 0.044626 0.064886 0.106416 0.034021 0.037913 0.037987 0.087718 0.025107 0.059949 0.107287 0.024940 0.058553 0.033221 0.027420 0.083232 0.032810 0.082675 -0.051337 0.050430 -0.025483 0.047272 0.029347 0.037124 -0.043149 0.039035 0.048385 0.038912 0.030351 -0.012730 0.035287 0.035909 -0.047727 0.043436 -0.025099 0.036835 0.030136 0.033084 0.040515 0.252384 -0.189579 0.057001 0.079752 -0.001694 0.029543 -0.110043 0.033232 0.025806</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">0.019192 -0.160977 -0.175704 -0.170720 -0.131337 -0.142712 0.024672 0.017082 0.038772 0.019662 0.026056 0.044026 0.017778 0.021376 0.045370 0.028095 0.018214 0.023691 0.021618 0.015951 0.016914 0.031529 0.022687 0.015054 0.037489 0.020938 0.018256 0.021360 0.020486 0.037530 0.018808 0.017128 -0.059031 0.036786 0.026890 0.030093 -0.070532 0.032927 0.028646 0.028749 0.028309 -0.067149 0.027652 0.025469 0.021943 0.030700 -0.068694 0.029142 0.024266 0.027749 0.012327 0.139209 -0.176640 0.039155 0.044791 0.014493 0.024245 -0.144437 0.019893 0.014764</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">12.0512 7.6315 7.6328 7.6219 7.4815 7.5071 5.9053 0.9715 0.9212 0.9621 5.9145 0.9218 0.9732 0.9554 0.9351 5.8936 0.9660 0.9621 0.9620 5.9123 0.9749 0.9401 5.8927 0.9751 0.9414 0.9668 0.9726 5.9168 0.9672 0.9173 6.0513 0.9496 6.0255 0.9527 0.9707 0.9629 6.0431 0.9610 0.9516 0.9611 0.9696 6.0127 0.9647 0.9641 6.0477 0.9566 6.0251 0.9632 0.9699 0.9669 0.9595 5.7476 6.1896 0.9430 0.9202 6.0017 0.9705 6.1100 0.9668 0.9742</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">0.9488 -0.6315 -0.6328 -0.6219 -0.4815 -0.5071 0.0947 0.0285 0.0788 0.0379 0.0855 0.0782 0.0268 0.0446 0.0649 0.1064 0.0340 0.0379 0.0380 0.0877 0.0251 0.0599 0.1073 0.0249 0.0586 0.0332 0.0274 0.0832 0.0328 0.0827 -0.0513 0.0504 -0.0255 0.0473 0.0293 0.0371 -0.0431 0.0390 0.0484 0.0389 0.0304 -0.0127 0.0353 0.0359 -0.0477 0.0434 -0.0251 0.0368 0.0301 0.0331 0.0405 0.2524 -0.1896 0.0570 0.0798 -0.0017 0.0295 -0.1100 0.0332 0.0258</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">6.1400 3.1320 3.1018 3.1260 3.0355 3.0025 3.8957 0.9785 0.9896 0.9799 3.9029 0.9888 0.9797 0.9813 0.9937 3.8866 0.9788 0.9764 0.9791 3.9316 0.9816 0.9936 3.9047 0.9819 1.0045 0.9771 0.9837 3.8947 0.9768 0.9820 4.1626 0.9583 3.9272 1.0206 0.9862 0.9991 3.9769 0.9887 0.9915 0.9923 0.9876 3.9381 1.0008 0.9989 4.1755 0.9590 3.9343 1.0064 0.9975 0.9876 0.9927 3.8854 3.8906 0.9825 0.9391 4.0567 0.9826 3.8763 0.9908 0.9805</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">6.1400 3.1320 3.1018 3.1260 3.0355 3.0025 3.8957 0.9785 0.9896 0.9799 3.9029 0.9888 0.9797 0.9813 0.9937 3.8866 0.9788 0.9764 0.9791 3.9316 0.9816 0.9936 3.9047 0.9819 1.0045 0.9771 0.9837 3.8947 0.9768 0.9820 4.1626 0.9583 3.9272 1.0206 0.9862 0.9991 3.9769 0.9887 0.9915 0.9923 0.9876 3.9381 1.0008 0.9989 4.1755 0.9590 3.9343 1.0064 0.9975 0.9876 0.9927 3.8854 3.8906 0.9825 0.9391 4.0567 0.9826 3.8763 0.9908 0.9805</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">1.0826 1.0220 1.0822 0.7158 0.8111 0.5426 0.9775 0.9775 0.9665 0.9995 0.9860 0.9756 0.9797 1.2000 0.9781 1.1077 0.9560 0.9453 0.9583 0.9478 0.9540 0.9534 0.9343 0.9510 0.9521 0.9551 0.9509 0.9608 0.9543 0.9519 0.9545 0.9553 0.9604 0.9483 0.8987 1.0727 1.0814 0.9567 0.9593 0.9580 0.9597 0.9533 0.9559 0.9587 0.9563 0.9586 1.0720 0.9221 1.0683 0.9614 0.9582 0.9615 0.9154 0.4555 0.8874 0.8991 1.4337 0.9340 1.4393 0.9329 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">-0.079988971</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719019691441</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-75.02272 75.52721 0.50449 38.27789 -38.64295 -0.36506 16.28191 -15.55089 0.73102</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.96030</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.44089</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">-961.71901969</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.53483218</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02725901</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">-961.15409595</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03009156</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.53483218</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.56492374</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-961.15409595</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15315174</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">0.04810768</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01630850</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02109714</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08551331</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15315174</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08551331</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-961.23866505</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.48035464</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
