<?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="0.694108"
                        y3="-0.361045"
                        z3="-0.17505"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.478333"
                        y3="-0.694635"
                        z3="1.642528"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.342911"
                        y3="0.532777"
                        z3="-0.956084"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.69143"
                        y3="-2.292209"
                        z3="-0.77894"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.391469"
                        y3="1.461615"
                        z3="0.178405"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.361677"
                        y3="-0.485615"
                        z3="0.252495"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.501926"
                        y3="0.089503"
                        z3="2.287787"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.281077"
                        y3="-0.562179"
                        z3="2.730472"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.983605"
                        y3="0.76631"
                        z3="1.570666"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.086891"
                        y3="0.706151"
                        z3="3.109484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.869014"
                        y3="-1.630153"
                        z3="2.557596"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.131533"
                        y3="-2.263708"
                        z3="2.044861"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.630724"
                        y3="-2.295896"
                        z3="3.009673"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.351712"
                        y3="-1.112507"
                        z3="3.389049"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.403485"
                        y3="-1.217907"
                        z3="-0.413147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.534426"
                        y3="-0.2887"
                        z3="-0.986125"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.40239"
                        y3="0.243655"
                        z3="-0.548295"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.808301"
                        y3="-0.574418"
                        z3="-2.020536"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.769966"
                        y3="1.566736"
                        z3="-2.748219"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.557971"
                        y3="1.756764"
                        z3="-1.676984"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.425169"
                        y3="2.314674"
                        z3="-1.271228"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.683979"
                        y3="2.415997"
                        z3="-1.62247"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.256018"
                        y3="-2.898083"
                        z3="-1.681201"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.768384"
                        y3="-3.760844"
                        z3="-1.210403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.020356"
                        y3="-2.176692"
                        z3="-1.989172"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.242561"
                        y3="-3.278638"
                        z3="-2.59425"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.154812"
                        y3="-4.149083"
                        z3="0.121411"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.657481"
                        y3="-3.269582"
                        z3="-0.328136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.278009"
                        y3="-3.644969"
                        z3="-1.165417"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.329707"
                        y3="-2.84814"
                        z3="0.431461"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.222653"
                        y3="2.896083"
                        z3="0.222375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.078625"
                        y3="3.275815"
                        z3="-0.813465"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.025321"
                        y3="3.237409"
                        z3="1.028693"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.898788"
                        y3="2.68302"
                        z3="0.662323"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.248564"
                        y3="4.313905"
                        z3="0.975812"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.874902"
                        y3="2.962463"
                        z3="2.084385"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.427635"
                        y3="3.631731"
                        z3="0.800962"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.222597"
                        y3="4.712087"
                        z3="0.831722"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.338037"
                        y3="3.48453"
                        z3="0.203067"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.630468"
                        y3="3.296954"
                        z3="1.830991"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.248693"
                        y3="-2.337654"
                        z3="0.031273"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.549347"
                        y3="-1.56095"
                        z3="-0.314777"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.102839"
                        y3="-0.611193"
                        z3="-0.368445"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.229752"
                        y3="-1.823913"
                        z3="-1.331754"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-2.362214"
                        y3="-1.456112"
                        z3="0.640993"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.846612"
                        y3="-2.431826"
                        z3="0.633219"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-2.851887"
                        y3="-1.207658"
                        z3="2.069428"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.006163"
                        y3="-1.147298"
                        z3="2.768333"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.413803"
                        y3="-0.262427"
                        z3="2.137296"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.523748"
                        y3="-2.014477"
                        z3="2.401109"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.479425"
                        y3="1.309802"
                        z3="0.691307"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-1.604171"
                        y3="0.857367"
                        z3="0.206032"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-0.243779"
                        y3="0.386595"
                        z3="-2.55021"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.257437"
                        y3="1.355336"
                        z3="-2.600521"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.227208"
                        y3="-0.402106"
                        z3="-3.148331"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-1.628712"
                        y3="0.381889"
                        z3="-2.408716"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.145814"
                        y3="-0.557099"
                        z3="-2.642186"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-2.380862"
                        y3="1.35172"
                        z3="-1.751166"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.019413"
                        y3="2.384276"
                        z3="-1.737111"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.468592"
                        y3="1.242555"
                        z3="-1.712872"/>
               </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:.6941,-.361,-.1751;1.4783,-.6946,1.6425;2.3429,.5328,-.9561;.6914,-2.2922,-.7789;-.3915,1.4616,.1784;-1.3617,-.4856,.2525;2.5019,.0895,2.2878;3.2811,-.5622,2.7305;2.9836,.7663,1.5707;2.0869,.7062,3.1095;.869,-1.6302,2.5576;.1315,-2.2637,2.0449;1.6307,-2.2959,3.0097;.3517,-1.1125,3.389;3.4035,-1.2179,-.4131;3.5344,-.2887,-.9861;4.4024,.2437,-.5483;3.8083,-.5744,-2.0205;2.77,1.5667,-2.7482;2.558,1.7568,-1.677;3.4252,2.3147,-1.2712;1.684,2.416,-1.6225;-.256,-2.8981,-1.6812;-.7684,-3.7608,-1.2104;-1.0204,-2.1767,-1.9892;.2426,-3.2786,-2.5943;1.1548,-4.1491,.1214;1.6575,-3.2696,-.3281;2.278,-3.645,-1.1654;2.3297,-2.8481,.4315;-.2227,2.8961,.2224;-.0786,3.2758,-.8135;1.0253,3.2374,1.0287;1.8988,2.683,.6623;1.2486,4.3139,.9758;.8749,2.9625,2.0844;-1.4276,3.6317,.801;-1.2226,4.7121,.8317;-2.338,3.4845,.2031;-1.6305,3.297,1.831;-4.2487,-2.3377,.0313;-3.5493,-1.561,-.3148;-4.1028,-.6112,-.3684;-3.2298,-1.8239,-1.3318;-2.3622,-1.4561,.641;-1.8466,-2.4318,.6332;-2.8519,-1.2077,2.0694;-2.0062,-1.1473,2.7683;-3.4138,-.2624,2.1373;-3.5237,-2.0145,2.4011;-2.4794,1.3098,.6913;-1.6042,.8574,.206;-.2438,.3866,-2.5502;.2574,1.3553,-2.6005;.2272,-.4021,-3.1483;-1.6287,.3819,-2.4087;-2.1458,-.5571,-2.6422;-2.3809,1.3517,-1.7512;-2.0194,2.3843,-1.7371;-3.4686,1.2426,-1.7129;/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_idppts_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">2372.0041981953 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">0.043 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">0.024 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.072 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 -391.49 35.11 61.75 69.55 78.91 88.08 98.33 107.23 109.51 112.73 118.84 125.45 129.95 144.15 151.30 163.82 169.59 186.30 197.89 207.52 212.75 225.34 229.81 230.91 237.03 239.44 246.03 253.49 256.64 260.86 264.98 269.54 290.42 298.76 311.69 316.95 323.33 327.78 357.43 359.59 366.45 376.84 403.05 414.09 414.54 449.46 483.57 526.32 538.48 544.92 549.42 595.55 602.52 659.18 720.00 738.60 774.58 847.97 888.81 895.18 914.17 923.79 940.65 953.81 955.71 988.92 992.60 999.57 1006.93 1012.05 1018.45 1056.11 1072.67 1075.58 1077.05 1087.87 1089.26 1093.29 1096.40 1116.81 1128.20 1147.80 1152.75 1154.52 1155.26 1168.68 1188.20 1218.71 1219.93 1225.23 1228.13 1247.78 1269.29 1274.40 1278.62 1281.10 1286.35 1331.24 1335.69 1344.33 1363.25 1378.78 1383.65 1392.21 1393.77 1399.06 1411.11 1414.21 1416.50 1418.52 1436.05 1438.36 1440.89 1446.04 1448.77 1450.80 1452.66 1453.72 1454.75 1457.81 1461.08 1461.73 1464.03 1464.56 1467.30 1468.00 1469.29 1471.91 1478.72 1481.36 1482.29 1486.36 1488.81 1495.30 1507.12 1624.67 2952.95 2981.21 2982.30 2983.12 2985.63 2986.93 2990.28 3038.92 3040.58 3043.79 3047.27 3048.62 3050.92 3054.49 3054.91 3060.16 3060.93 3063.50 3133.50 3138.85 3142.66 3143.23 3147.35 3148.49 3149.77 3151.83 3152.39 3157.05 3158.74 3163.37 3170.11 3170.23 3175.44 3180.49 3183.52 3196.89 3238.00 3245.15</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:.6941,-.361,-.1751;1.4783,-.6946,1.6425;2.3429,.5328,-.9561;.6914,-2.2922,-.7789;-.3915,1.4616,.1784;-1.3617,-.4856,.2525;2.5019,.0895,2.2878;3.2811,-.5622,2.7305;2.9836,.7663,1.5707;2.0869,.7062,3.1095;.869,-1.6302,2.5576;.1315,-2.2637,2.0449;1.6307,-2.2959,3.0097;.3517,-1.1125,3.389;3.4035,-1.2179,-.4131;3.5344,-.2887,-.9861;4.4024,.2437,-.5483;3.8083,-.5744,-2.0205;2.77,1.5667,-2.7482;2.558,1.7568,-1.677;3.4252,2.3147,-1.2712;1.684,2.416,-1.6225;-.256,-2.8981,-1.6812;-.7684,-3.7608,-1.2104;-1.0204,-2.1767,-1.9892;.2426,-3.2786,-2.5943;1.1548,-4.1491,.1214;1.6575,-3.2696,-.3281;2.278,-3.645,-1.1654;2.3297,-2.8481,.4315;-.2227,2.8961,.2224;-.0786,3.2758,-.8135;1.0253,3.2374,1.0287;1.8988,2.683,.6623;1.2486,4.3139,.9758;.8749,2.9625,2.0844;-1.4276,3.6317,.801;-1.2226,4.7121,.8317;-2.338,3.4845,.2031;-1.6305,3.297,1.831;-4.2487,-2.3377,.0313;-3.5493,-1.561,-.3148;-4.1028,-.6112,-.3684;-3.2298,-1.8239,-1.3318;-2.3622,-1.4561,.641;-1.8466,-2.4318,.6332;-2.8519,-1.2077,2.0694;-2.0062,-1.1473,2.7683;-3.4138,-.2624,2.1373;-3.5237,-2.0145,2.4011;-2.4794,1.3098,.6913;-1.6042,.8574,.206;-.2438,.3866,-2.5502;.2574,1.3553,-2.6005;.2272,-.4021,-3.1483;-1.6287,.3819,-2.4087;-2.1458,-.5571,-2.6422;-2.3809,1.3517,-1.7512;-2.0194,2.3843,-1.7371;-3.4686,1.2426,-1.7129;/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">-961.63902722</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2372.00419820</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3333.64322541</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6040.42879849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2706.78557307</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1875.29337713</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">913.65434991</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05251951</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999921903746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999921903746</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999843807493</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-101.162576454681</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.111361629100</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-107.273938083781</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">-391.1965 -391.1157 -391.0602 -390.8311 -390.6351 -280.1110 -279.2029 -279.1576 -279.0292 -279.0074 -278.9992 -278.9316 -278.8624 -278.8213 -278.1458 -278.0802 -278.0624 -278.0132 -278.0029 -277.4318 -277.2734 -74.9733 -40.6016 -40.5094 -40.4370 -25.9534 -24.6371 -24.4548 -24.4342 -23.9082 -21.7130 -21.0537 -20.2167 -19.5275 -19.4964 -19.3105 -18.9327 -18.8282 -17.8997 -17.3665 -16.7296 -16.6532 -16.5897 -15.6880 -15.1394 -14.5349 -13.9090 -13.4460 -13.0389 -12.9424 -12.8458 -12.7858 -12.6910 -12.6558 -12.5312 -12.3331 -12.2978 -12.2735 -12.2323 -12.2084 -11.8015 -11.6379 -11.0486 -10.8706 -10.8226 -10.7922 -10.7396 -10.6747 -10.5323 -10.4670 -10.3383 -10.2708 -10.1953 -9.9395 -9.9292 -9.7146 -9.6648 -9.6177 -9.5497 -9.3481 -9.2015 -9.1365 -8.8648 -8.1363 -7.7925 -7.2674 -6.4741 -6.3691 -6.0992 -5.6446 -4.9593 -0.5277 -0.3863 -0.1565 0.7291 1.2951 1.6707 1.7854 1.8335 2.1808 2.3573 2.5639 2.6874 2.9116 3.0766 3.1061 3.1380 3.4033 3.5093 3.5827 3.5918 3.6691 3.7421 3.8184 3.9521 4.0106 4.2301 4.3494 4.3772 4.4505 4.5878 4.6548 4.7391 4.8061 4.8227 4.9727 5.1247 5.1514 5.2762 5.4171 5.5416 5.5683 5.8812 5.9785 6.0106 6.2279 6.4799 6.5162 6.6528 6.7112 6.8114 6.8935 7.0892 7.2140 7.4863 7.7301 7.7570 7.9206 8.1064 8.3731 8.5963 8.9468 9.0831 9.2299 9.6304 9.8616 10.2757 10.4645 10.8919 10.9473 11.2202 11.5390 11.6776 11.8669 12.1509 12.5895 12.7780 13.0108 13.2148 13.5164 13.7106 13.8349 13.9739 14.3266 14.6246 14.7930 15.0220 15.2828 15.6270 15.7946 15.8841 15.9393 16.0735 16.2704 16.3535 16.4397 16.6407 16.8025 16.8564 16.8978 16.9881 17.2468 17.3778 17.4098 17.5228 17.6077 17.8001 17.9610 18.0429 18.1070 18.2618 18.3282 18.3719 18.4325 18.5412 18.5933 18.7044 18.7936 18.8589 18.8868 19.0144 19.0747 19.2648 19.3238 19.4664 19.5528 19.6485 19.7723 19.8083 19.8837 19.9831 20.0259 20.1720 20.2480 20.5638 20.6484 20.7433 20.8613 21.0192 21.0497 21.1528 21.3777 21.4292 21.5353 21.6676 21.7486 22.0266 22.1942 22.2534 22.4248 22.4584 22.7487 22.7977 23.2070 23.4672 23.5462 23.6558 23.8789 24.2431 24.3080 24.7208 24.9022 25.4760 25.9255 26.1795 26.3233 26.6939 26.9357 27.0226 27.3627 27.5892 27.7652 27.8184 28.1292 28.4726 28.7145 28.8634 28.9959 29.4552 29.8512 30.0102 30.3369 30.4537 30.8682 31.1187 31.6066 31.8424 32.1147 32.3688 32.6170 32.8510 33.1390 33.3439 33.4519 33.8510 34.0705 34.2672 34.5283 35.1604 35.3220 35.6416 35.9883 36.3848 36.4430 36.7385 36.8764 36.9691 37.5996 37.7502 38.2347 38.7263 38.9936 39.2253 39.7271 40.1354 40.8507 40.9556 41.0789 41.5211 41.7435 41.8324 42.0448 42.1187 42.3609 42.3914 42.6032 42.6682 42.7105 43.0324 43.1930 43.3344 43.5081 43.8218 43.9723 44.2356 44.3108 44.5592 45.3269 45.5292 45.7654 46.1903 46.5269 46.7950 47.3149 47.3557 47.6040 48.0348 48.1359 48.1754 48.2344 48.3597 48.7350 48.8190 48.8721 49.0727 49.1047 49.1506 49.3086 49.3763 49.5631 49.6411 49.7351 49.8565 50.0158 50.0903 50.2994 50.3605 50.4379 50.7779 50.8027 50.8409 50.9635 51.0769 51.2742 51.3494 51.4528 51.6031 51.6152 51.7311 51.9240 52.0849 52.1585 52.2050 52.3658 52.5190 52.5743 52.6138 52.8933 52.9274 52.9989 53.2109 53.3433 53.4532 53.9073 54.0742 54.2317 54.4530 54.7439 54.8258 55.1002 55.2303 55.7301 55.8556 56.1438 56.4194 57.0526 57.2499 57.3426 57.5279 57.7010 58.1284 58.3250 58.6642 59.3508 59.7150 59.9733 60.2497 60.4719 60.6008 60.8342 60.8472 60.9981 61.1404 61.4491 61.6871 61.7789 62.1105 62.4206 62.5129 62.8420 63.0215 63.2189 63.3900 63.5699 63.8678 64.3748 64.6934 65.3592 65.7857 65.9388 66.1315 66.3658 66.5596 66.6846 66.8237 67.0306 67.2377 67.3401 67.8993 68.0639 68.1289 68.4161 68.9240 69.1057 69.5795 69.7889 70.1283 70.3382 71.1103 71.2261 71.5437 71.7874 72.1825 72.3320 72.5948 72.6661 72.8611 72.9716 73.1125 73.3194 73.5588 73.7892 73.8967 74.0325 74.0646 74.3710 74.4003 74.7421 75.8142 75.8362 77.0402 77.6378 78.3320 78.4255 78.6105 78.7357 78.9313 79.2643 79.5495 79.5966 79.7783 79.9281 80.0985 80.2035 80.4655 80.5926 80.6773 80.8579 80.9834 81.2422 81.4000 81.7462 82.0673 82.2326 82.4688 82.7360 82.9617 83.2262 83.3759 83.6376 84.1139 85.3960 85.6522 85.7532 86.1539 86.2535 86.3239 86.6556 86.9890 87.5779 88.2900 91.0168 91.4965 94.2534 1925.4191 17511.6799</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">0.948807 -0.631477 -0.632831 -0.621968 -0.481426 -0.507114 0.094743 0.028492 0.078748 0.037888 0.085449 0.078127 0.026842 0.044626 0.064894 0.106425 0.034022 0.037896 0.037969 0.087724 0.025103 0.059939 0.107324 0.024938 0.058570 0.033228 0.027432 0.083187 0.032817 0.082693 -0.051359 0.050413 -0.025448 0.047238 0.029349 0.037109 -0.043130 0.039039 0.048375 0.038912 0.030346 -0.012707 0.035271 0.035883 -0.047657 0.043447 -0.025166 0.036829 0.030154 0.033085 0.040513 0.252374 -0.189777 0.057050 0.079795 -0.001604 0.029559 -0.110036 0.033256 0.025814</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">0.019256 -0.160975 -0.175769 -0.170722 -0.131319 -0.142729 0.024675 0.017081 0.038769 0.019657 0.026044 0.044016 0.017777 0.021369 0.045374 0.028100 0.018211 0.023681 0.021614 0.015945 0.016913 0.031514 0.022695 0.015053 0.037495 0.020944 0.018259 0.021352 0.020488 0.037541 0.018798 0.017127 -0.059030 0.036784 0.026892 0.030085 -0.070534 0.032927 0.028643 0.028749 0.028308 -0.067152 0.027645 0.025465 0.021950 0.030697 -0.068701 0.029139 0.024265 0.027754 0.012334 0.139213 -0.176644 0.039162 0.044810 0.014512 0.024252 -0.144424 0.019901 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 7.6220 7.4814 7.5071 5.9053 0.9715 0.9213 0.9621 5.9146 0.9219 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 6.0514 0.9496 6.0254 0.9528 0.9707 0.9629 6.0431 0.9610 0.9516 0.9611 0.9697 6.0127 0.9647 0.9641 6.0477 0.9566 6.0252 0.9632 0.9698 0.9669 0.9595 5.7476 6.1898 0.9429 0.9202 6.0016 0.9704 6.1100 0.9667 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 -0.6220 -0.4814 -0.5071 0.0947 0.0285 0.0787 0.0379 0.0854 0.0781 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 -0.0514 0.0504 -0.0254 0.0472 0.0293 0.0371 -0.0431 0.0390 0.0484 0.0389 0.0303 -0.0127 0.0353 0.0359 -0.0477 0.0434 -0.0252 0.0368 0.0302 0.0331 0.0405 0.2524 -0.1898 0.0571 0.0798 -0.0016 0.0296 -0.1100 0.0333 0.0258</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">6.1400 3.1321 3.1017 3.1261 3.0355 3.0025 3.8956 0.9785 0.9896 0.9799 3.9029 0.9888 0.9797 0.9813 0.9937 3.8867 0.9787 0.9764 0.9791 3.9316 0.9816 0.9935 3.9047 0.9819 1.0045 0.9771 0.9837 3.8947 0.9768 0.9820 4.1626 0.9583 3.9273 1.0206 0.9862 0.9992 3.9769 0.9887 0.9915 0.9923 0.9876 3.9381 1.0008 0.9989 4.1755 0.9590 3.9344 1.0064 0.9975 0.9876 0.9927 3.8854 3.8905 0.9825 0.9391 4.0566 0.9826 3.8763 0.9908 0.9805</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">6.1400 3.1321 3.1017 3.1261 3.0355 3.0025 3.8956 0.9785 0.9896 0.9799 3.9029 0.9888 0.9797 0.9813 0.9937 3.8867 0.9787 0.9764 0.9791 3.9316 0.9816 0.9935 3.9047 0.9819 1.0045 0.9771 0.9837 3.8947 0.9768 0.9820 4.1626 0.9583 3.9273 1.0206 0.9862 0.9992 3.9769 0.9887 0.9915 0.9923 0.9876 3.9381 1.0008 0.9989 4.1755 0.9590 3.9344 1.0064 0.9975 0.9876 0.9927 3.8854 3.8905 0.9825 0.9391 4.0566 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">1.0827 1.0219 1.0822 0.7158 0.8112 0.5427 0.9775 0.9776 0.9665 0.9995 0.9859 0.9756 0.9797 1.2000 0.9781 1.1077 0.9560 0.9453 0.9582 0.9478 0.9540 0.9534 0.9343 0.9510 0.9521 0.9551 0.9509 0.9608 0.9544 0.9519 0.9545 0.9553 0.9604 0.9483 0.8987 1.0727 1.0814 0.9568 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 0.8990 1.4336 0.9340 1.4394 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">-0.079988618</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015834866</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-74.77598 75.27456 0.49859 38.80598 -39.17874 -0.37276 16.23358 -15.50321 0.73037</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.95967</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.43930</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">-961.71901583</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.53482999</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02725976</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">-961.15409354</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03009230</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.53482999</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.56492229</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-961.15409354</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15314934</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">0.04810954</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01630849</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02109714</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08551517</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15314934</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08551517</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-961.23866451</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.48035132</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
