<?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="0.693845"
                        y3="-0.361418"
                        z3="-0.174931"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.478201"
                        y3="-0.694539"
                        z3="1.642678"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.343341"
                        y3="0.530605"
                        z3="-0.956546"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.689736"
                        y3="-2.292868"
                        z3="-0.777885"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.390693"
                        y3="1.46193"
                        z3="0.177889"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.362024"
                        y3="-0.484701"
                        z3="0.252821"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.502344"
                        y3="0.089317"
                        z3="2.287405"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.281267"
                        y3="-0.562593"
                        z3="2.730157"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.984177"
                        y3="0.765609"
                        z3="1.569898"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.087819"
                        y3="0.706484"
                        z3="3.10897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.868382"
                        y3="-1.629184"
                        z3="2.558313"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.13085"
                        y3="-2.262931"
                        z3="2.045882"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.629793"
                        y3="-2.294802"
                        z3="3.011066"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.35102"
                        y3="-1.110772"
                        z3="3.389248"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.402367"
                        y3="-1.220874"
                        z3="-0.413205"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.534144"
                        y3="-0.291909"
                        z3="-0.986389"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.40257"
                        y3="0.239785"
                        z3="-0.548672"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.807781"
                        y3="-0.578093"
                        z3="-2.020734"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.770991"
                        y3="1.563555"
                        z3="-2.749125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.559324"
                        y3="1.754144"
                        z3="-1.677923"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.427042"
                        y3="2.311489"
                        z3="-1.272502"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.685883"
                        y3="2.414126"
                        z3="-1.623512"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.258344"
                        y3="-2.898651"
                        z3="-1.679545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.771208"
                        y3="-3.760771"
                        z3="-1.208115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.022251"
                        y3="-2.176926"
                        z3="-1.987802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.239773"
                        y3="-3.280111"
                        z3="-2.592466"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.152006"
                        y3="-4.149329"
                        z3="0.123923"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.655187"
                        y3="-3.270616"
                        z3="-0.326594"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.275078"
                        y3="-3.647229"
                        z3="-1.163794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.328056"
                        y3="-2.849017"
                        z3="0.43235"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.220916"
                        y3="2.896302"
                        z3="0.220909"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.076518"
                        y3="3.2752"
                        z3="-0.815193"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.027217"
                        y3="3.237329"
                        z3="1.027106"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.900305"
                        y3="2.68197"
                        z3="0.661296"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.251293"
                        y3="4.31361"
                        z3="0.973373"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.876464"
                        y3="2.963359"
                        z3="2.083004"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.425468"
                        y3="3.633158"
                        z3="0.798846"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.219739"
                        y3="4.713405"
                        z3="0.828834"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.335896"
                        y3="3.486094"
                        z3="0.200955"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.628625"
                        y3="3.299265"
                        z3="1.829097"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.25056"
                        y3="-2.334348"
                        z3="0.032396"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.550738"
                        y3="-1.558095"
                        z3="-0.313699"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.103545"
                        y3="-0.607899"
                        z3="-0.367012"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.231619"
                        y3="-1.821068"
                        z3="-1.330841"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-2.363222"
                        y3="-1.454336"
                        z3="0.641711"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.848462"
                        y3="-2.430488"
                        z3="0.633758"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-2.852184"
                        y3="-1.205496"
                        z3="2.070328"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.006192"
                        y3="-1.146272"
                        z3="2.768998"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.412913"
                        y3="-0.25958"
                        z3="2.138491"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.524944"
                        y3="-2.011531"
                        z3="2.402096"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.478763"
                        y3="1.311579"
                        z3="0.690806"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-1.603771"
                        y3="0.858407"
                        z3="0.20572"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-0.243308"
                        y3="0.38558"
                        z3="-2.550077"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.258335"
                        y3="1.354102"
                        z3="-2.600765"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.227385"
                        y3="-0.403613"
                        z3="-3.147787"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-1.628253"
                        y3="0.381499"
                        z3="-2.408621"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.145709"
                        y3="-0.557444"
                        z3="-2.641568"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-2.380045"
                        y3="1.351975"
                        z3="-1.751587"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.018248"
                        y3="2.384426"
                        z3="-1.73816"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.467819"
                        y3="1.243205"
                        z3="-1.713273"/>
               </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:.6938,-.3614,-.1749;1.4782,-.6945,1.6427;2.3433,.5306,-.9565;.6897,-2.2929,-.7779;-.3907,1.4619,.1779;-1.362,-.4847,.2528;2.5023,.0893,2.2874;3.2813,-.5626,2.7302;2.9842,.7656,1.5699;2.0878,.7065,3.109;.8684,-1.6292,2.5583;.1308,-2.2629,2.0459;1.6298,-2.2948,3.0111;.351,-1.1108,3.3892;3.4024,-1.2209,-.4132;3.5341,-.2919,-.9864;4.4026,.2398,-.5487;3.8078,-.5781,-2.0207;2.771,1.5636,-2.7491;2.5593,1.7541,-1.6779;3.427,2.3115,-1.2725;1.6859,2.4141,-1.6235;-.2583,-2.8987,-1.6795;-.7712,-3.7608,-1.2081;-1.0223,-2.1769,-1.9878;.2398,-3.2801,-2.5925;1.152,-4.1493,.1239;1.6552,-3.2706,-.3266;2.2751,-3.6472,-1.1638;2.3281,-2.849,.4324;-.2209,2.8963,.2209;-.0765,3.2752,-.8152;1.0272,3.2373,1.0271;1.9003,2.682,.6613;1.2513,4.3136,.9734;.8765,2.9634,2.083;-1.4255,3.6332,.7988;-1.2197,4.7134,.8288;-2.3359,3.4861,.201;-1.6286,3.2993,1.8291;-4.2506,-2.3343,.0324;-3.5507,-1.5581,-.3137;-4.1035,-.6079,-.367;-3.2316,-1.8211,-1.3308;-2.3632,-1.4543,.6417;-1.8485,-2.4305,.6338;-2.8522,-1.2055,2.0703;-2.0062,-1.1463,2.769;-3.4129,-.2596,2.1385;-3.5249,-2.0115,2.4021;-2.4788,1.3116,.6908;-1.6038,.8584,.2057;-.2433,.3856,-2.5501;.2583,1.3541,-2.6008;.2274,-.4036,-3.1478;-1.6283,.3815,-2.4086;-2.1457,-.5574,-2.6416;-2.38,1.352,-1.7516;-2.0182,2.3844,-1.7382;-3.4678,1.2432,-1.7133;/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_nebtsh_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">2372.0383971902 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">0.108 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">0.086 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.196 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 -391.58 35.14 61.76 69.55 78.95 88.10 98.36 107.24 109.50 112.76 118.86 125.46 129.99 144.15 151.36 163.84 169.65 186.36 197.90 207.53 212.77 225.38 229.85 230.93 237.04 239.47 246.07 253.60 256.72 260.89 265.02 269.56 290.45 298.77 311.71 316.96 323.33 327.78 357.44 359.60 366.53 376.85 403.09 414.09 414.58 449.50 483.56 526.34 538.48 544.91 549.43 595.57 602.56 659.18 720.08 738.69 774.69 847.97 888.82 895.25 914.19 923.80 940.66 953.87 955.71 988.92 992.67 999.59 1006.93 1012.11 1018.45 1056.14 1072.67 1075.60 1077.05 1087.86 1089.27 1093.29 1096.39 1116.80 1128.20 1147.81 1152.75 1154.52 1155.25 1168.68 1188.20 1218.71 1219.94 1225.23 1228.12 1247.78 1269.29 1274.42 1278.63 1281.10 1286.35 1331.26 1335.70 1344.34 1363.25 1378.78 1383.65 1392.22 1393.77 1399.07 1411.11 1414.21 1416.48 1418.53 1436.04 1438.35 1440.90 1446.04 1448.78 1450.80 1452.66 1453.73 1454.75 1457.81 1461.09 1461.73 1464.03 1464.56 1467.30 1468.00 1469.29 1471.91 1478.72 1481.36 1482.28 1486.36 1488.81 1495.30 1507.08 1624.65 2952.85 2981.20 2982.30 2983.13 2985.63 2986.94 2990.28 3038.91 3040.59 3043.79 3047.27 3048.62 3050.93 3054.50 3054.91 3060.15 3060.93 3063.48 3133.37 3138.78 3142.59 3143.20 3147.36 3148.50 3149.73 3151.83 3152.33 3157.03 3158.59 3163.37 3170.12 3170.25 3175.30 3180.43 3183.49 3196.92 3237.93 3245.03</array>
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                  <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:.6938,-.3614,-.1749;1.4782,-.6945,1.6427;2.3433,.5306,-.9565;.6897,-2.2929,-.7779;-.3907,1.4619,.1779;-1.362,-.4847,.2528;2.5023,.0893,2.2874;3.2813,-.5626,2.7302;2.9842,.7656,1.5699;2.0878,.7065,3.109;.8684,-1.6292,2.5583;.1308,-2.2629,2.0459;1.6298,-2.2948,3.0111;.351,-1.1108,3.3892;3.4024,-1.2209,-.4132;3.5341,-.2919,-.9864;4.4026,.2398,-.5487;3.8078,-.5781,-2.0207;2.771,1.5636,-2.7491;2.5593,1.7541,-1.6779;3.427,2.3115,-1.2725;1.6859,2.4141,-1.6235;-.2583,-2.8987,-1.6795;-.7712,-3.7608,-1.2081;-1.0223,-2.1769,-1.9878;.2398,-3.2801,-2.5925;1.152,-4.1493,.1239;1.6552,-3.2706,-.3266;2.2751,-3.6472,-1.1638;2.3281,-2.849,.4324;-.2209,2.8963,.2209;-.0765,3.2752,-.8152;1.0272,3.2373,1.0271;1.9003,2.682,.6613;1.2513,4.3136,.9734;.8765,2.9634,2.083;-1.4255,3.6332,.7988;-1.2197,4.7134,.8288;-2.3359,3.4861,.201;-1.6286,3.2993,1.8291;-4.2506,-2.3343,.0324;-3.5507,-1.5581,-.3137;-4.1035,-.6079,-.367;-3.2316,-1.8211,-1.3308;-2.3632,-1.4543,.6417;-1.8485,-2.4305,.6338;-2.8522,-1.2055,2.0703;-2.0062,-1.1463,2.769;-3.4129,-.2596,2.1385;-3.5249,-2.0115,2.4021;-2.4788,1.3116,.6908;-1.6038,.8584,.2057;-.2433,.3856,-2.5501;.2583,1.3541,-2.6008;.2274,-.4036,-3.1478;-1.6283,.3815,-2.4086;-2.1457,-.5574,-2.6416;-2.38,1.352,-1.7516;-2.0182,2.3844,-1.7382;-3.4678,1.2432,-1.7133;/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">-961.63902467</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2372.03839719</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3333.67742186</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6040.49729992</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2706.81987806</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1875.29348091</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">913.65445623</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05251938</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999920431562</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999920431562</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999840863123</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-101.162601878530</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.111383341132</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-107.273985219662</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>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="516"
                            units="nonsi:electronvolt">-391.1961 -391.1157 -391.0600 -390.8312 -390.6344 -280.1111 -279.2030 -279.1572 -279.0289 -279.0071 -278.9992 -278.9314 -278.8625 -278.8214 -278.1459 -278.0810 -278.0621 -278.0132 -278.0031 -277.4322 -277.2740 -74.9730 -40.6013 -40.5092 -40.4367 -25.9533 -24.6369 -24.4545 -24.4340 -23.9082 -21.7129 -21.0542 -20.2165 -19.5273 -19.4965 -19.3105 -18.9328 -18.8280 -17.9003 -17.3664 -16.7296 -16.6530 -16.5896 -15.6879 -15.1396 -14.5352 -13.9091 -13.4461 -13.0389 -12.9423 -12.8455 -12.7857 -12.6909 -12.6557 -12.5311 -12.3328 -12.2979 -12.2734 -12.2325 -12.2083 -11.8013 -11.6382 -11.0488 -10.8705 -10.8227 -10.7921 -10.7395 -10.6749 -10.5324 -10.4670 -10.3386 -10.2710 -10.1950 -9.9393 -9.9292 -9.7145 -9.6651 -9.6179 -9.5497 -9.3482 -9.2013 -9.1364 -8.8650 -8.1362 -7.7922 -7.2675 -6.4741 -6.3688 -6.0992 -5.6443 -4.9598 -0.5280 -0.3861 -0.1566 0.7290 1.2953 1.6709 1.7856 1.8336 2.1808 2.3572 2.5641 2.6876 2.9118 3.0767 3.1065 3.1380 3.4031 3.5096 3.5828 3.5919 3.6692 3.7420 3.8186 3.9522 4.0107 4.2304 4.3496 4.3774 4.4505 4.5882 4.6547 4.7393 4.8061 4.8224 4.9727 5.1248 5.1514 5.2760 5.4172 5.5417 5.5690 5.8814 5.9786 6.0104 6.2281 6.4801 6.5165 6.6517 6.7115 6.8116 6.8943 7.0893 7.2134 7.4871 7.7303 7.7571 7.9204 8.1074 8.3733 8.5963 8.9465 9.0836 9.2301 9.6302 9.8610 10.2765 10.4654 10.8920 10.9473 11.2200 11.5393 11.6775 11.8668 12.1506 12.5897 12.7783 13.0101 13.2152 13.5161 13.7106 13.8343 13.9735 14.3265 14.6242 14.7925 15.0218 15.2826 15.6268 15.7947 15.8843 15.9400 16.0736 16.2715 16.3527 16.4400 16.6408 16.8027 16.8564 16.8980 16.9886 17.2468 17.3776 17.4099 17.5224 17.6073 17.8001 17.9611 18.0430 18.1068 18.2619 18.3284 18.3720 18.4330 18.5410 18.5934 18.7042 18.7938 18.8589 18.8867 19.0143 19.0748 19.2648 19.3233 19.4665 19.5528 19.6487 19.7726 19.8083 19.8838 19.9834 20.0260 20.1721 20.2478 20.5646 20.6484 20.7433 20.8610 21.0190 21.0503 21.1524 21.3771 21.4296 21.5351 21.6672 21.7489 22.0260 22.1942 22.2534 22.4245 22.4586 22.7485 22.7989 23.2066 23.4676 23.5457 23.6556 23.8797 24.2449 24.3096 24.7214 24.9026 25.4768 25.9251 26.1811 26.3239 26.6943 26.9364 27.0246 27.3630 27.5886 27.7659 27.8189 28.1300 28.4727 28.7150 28.8642 28.9977 29.4556 29.8504 30.0106 30.3372 30.4547 30.8680 31.1194 31.6072 31.8420 32.1149 32.3689 32.6183 32.8517 33.1377 33.3441 33.4532 33.8517 34.0711 34.2681 34.5285 35.1607 35.3215 35.6421 35.9888 36.3846 36.4439 36.7390 36.8770 36.9697 37.5999 37.7515 38.2354 38.7275 38.9931 39.2249 39.7266 40.1364 40.8501 40.9561 41.0794 41.5210 41.7439 41.8323 42.0450 42.1182 42.3616 42.3922 42.6023 42.6687 42.7112 43.0328 43.1927 43.3354 43.5087 43.8222 43.9730 44.2361 44.3113 44.5602 45.3263 45.5297 45.7659 46.1897 46.5268 46.7954 47.3156 47.3558 47.6043 48.0346 48.1365 48.1751 48.2350 48.3601 48.7352 48.8190 48.8723 49.0731 49.1046 49.1504 49.3094 49.3764 49.5631 49.6425 49.7341 49.8574 50.0157 50.0906 50.3000 50.3608 50.4379 50.7779 50.8028 50.8407 50.9635 51.0772 51.2742 51.3499 51.4520 51.6034 51.6160 51.7313 51.9246 52.0854 52.1587 52.2051 52.3663 52.5200 52.5749 52.6143 52.8930 52.9270 52.9991 53.2109 53.3441 53.4535 53.9063 54.0738 54.2317 54.4527 54.7444 54.8259 55.1010 55.2300 55.7306 55.8558 56.1429 56.4199 57.0541 57.2509 57.3419 57.5280 57.7010 58.1291 58.3250 58.6645 59.3508 59.7151 59.9736 60.2492 60.4721 60.6008 60.8342 60.8470 60.9983 61.1409 61.4492 61.6872 61.7798 62.1102 62.4212 62.5133 62.8425 63.0218 63.2196 63.3902 63.5713 63.8677 64.3746 64.6934 65.3588 65.7859 65.9388 66.1323 66.3658 66.5588 66.6843 66.8238 67.0306 67.2372 67.3398 67.8996 68.0642 68.1288 68.4160 68.9240 69.1056 69.5790 69.7888 70.1275 70.3381 71.1097 71.2260 71.5444 71.7879 72.1831 72.3319 72.5947 72.6654 72.8612 72.9719 73.1122 73.3192 73.5589 73.7892 73.8964 74.0327 74.0643 74.3710 74.4002 74.7421 75.8139 75.8364 77.0399 77.6386 78.3319 78.4255 78.6102 78.7357 78.9317 79.2642 79.5495 79.5968 79.7784 79.9278 80.0985 80.2037 80.4653 80.5932 80.6777 80.8579 80.9843 81.2420 81.4000 81.7465 82.0673 82.2325 82.4687 82.7364 82.9622 83.2261 83.3758 83.6383 84.1134 85.3958 85.6523 85.7532 86.1538 86.2532 86.3243 86.6559 86.9874 87.5786 88.2900 91.0169 91.4953 94.2527 1925.4225 17511.6836</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">0.948652 -0.631478 -0.632845 -0.621952 -0.481412 -0.507113 0.094752 0.028495 0.078743 0.037874 0.085435 0.078150 0.026822 0.044654 0.064843 0.106493 0.034022 0.037891 0.037963 0.087743 0.025100 0.059921 0.107368 0.024943 0.058502 0.033227 0.027435 0.083173 0.032808 0.082740 -0.051362 0.050412 -0.025438 0.047234 0.029352 0.037112 -0.043109 0.039042 0.048367 0.038913 0.030353 -0.012731 0.035275 0.035864 -0.047683 0.043412 -0.025072 0.036791 0.030128 0.033069 0.040521 0.252292 -0.189808 0.057104 0.079879 -0.001601 0.029614 -0.109964 0.033276 0.025810</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">0.019207 -0.160982 -0.175782 -0.170705 -0.131324 -0.142777 0.024674 0.017079 0.038762 0.019654 0.026041 0.044016 0.017776 0.021370 0.045369 0.028107 0.018209 0.023678 0.021610 0.015942 0.016916 0.031510 0.022695 0.015053 0.037486 0.020945 0.018258 0.021353 0.020488 0.037546 0.018794 0.017128 -0.059027 0.036786 0.026894 0.030087 -0.070532 0.032928 0.028642 0.028749 0.028306 -0.067157 0.027641 0.025467 0.021937 0.030694 -0.068697 0.029132 0.024262 0.027747 0.012329 0.139216 -0.176607 0.039183 0.044847 0.014553 0.024256 -0.144413 0.019908 0.014773</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">12.0513 7.6315 7.6328 7.6220 7.4814 7.5071 5.9052 0.9715 0.9213 0.9621 5.9146 0.9218 0.9732 0.9553 0.9352 5.8935 0.9660 0.9621 0.9620 5.9123 0.9749 0.9401 5.8926 0.9751 0.9415 0.9668 0.9726 5.9168 0.9672 0.9173 6.0514 0.9496 6.0254 0.9528 0.9706 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 5.7477 6.1898 0.9429 0.9201 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">0.9487 -0.6315 -0.6328 -0.6220 -0.4814 -0.5071 0.0948 0.0285 0.0787 0.0379 0.0854 0.0782 0.0268 0.0447 0.0648 0.1065 0.0340 0.0379 0.0380 0.0877 0.0251 0.0599 0.1074 0.0249 0.0585 0.0332 0.0274 0.0832 0.0328 0.0827 -0.0514 0.0504 -0.0254 0.0472 0.0294 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 0.2523 -0.1898 0.0571 0.0799 -0.0016 0.0296 -0.1100 0.0333 0.0258</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">6.1402 3.1321 3.1016 3.1261 3.0355 3.0024 3.8957 0.9785 0.9896 0.9799 3.9029 0.9887 0.9797 0.9813 0.9937 3.8866 0.9787 0.9764 0.9791 3.9316 0.9816 0.9935 3.9047 0.9819 1.0046 0.9771 0.9837 3.8947 0.9768 0.9820 4.1626 0.9583 3.9273 1.0206 0.9862 0.9992 3.9768 0.9887 0.9915 0.9923 0.9876 3.9381 1.0008 0.9990 4.1756 0.9590 3.9343 1.0065 0.9975 0.9876 0.9927 3.8855 3.8906 0.9824 0.9390 4.0566 0.9826 3.8763 0.9908 0.9806</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">6.1402 3.1321 3.1016 3.1261 3.0355 3.0024 3.8957 0.9785 0.9896 0.9799 3.9029 0.9887 0.9797 0.9813 0.9937 3.8866 0.9787 0.9764 0.9791 3.9316 0.9816 0.9935 3.9047 0.9819 1.0046 0.9771 0.9837 3.8947 0.9768 0.9820 4.1626 0.9583 3.9273 1.0206 0.9862 0.9992 3.9768 0.9887 0.9915 0.9923 0.9876 3.9381 1.0008 0.9990 4.1756 0.9590 3.9343 1.0065 0.9975 0.9876 0.9927 3.8855 3.8906 0.9824 0.9390 4.0566 0.9826 3.8763 0.9908 0.9806</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="61">1.0826 1.0219 1.0822 0.7159 0.8111 0.5428 0.9775 0.9775 0.9665 0.9995 0.9859 0.9756 0.9797 1.2000 0.9782 1.1076 0.9560 0.9453 0.9582 0.9478 0.9540 0.9534 0.9342 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 0.9568 0.9593 0.9580 0.9597 0.9533 0.9559 0.9587 0.9563 0.9586 1.0721 0.9221 1.0683 0.9614 0.9582 0.9615 0.9153 0.4556 0.8874 0.8990 1.4336 0.9339 1.4393 0.9328 0.9429</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">-0.079990830</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015503326</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-74.74780 75.24597 0.49816 38.84485 -39.21724 -0.37239 16.22111 -15.49136 0.72975</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.95884</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.43718</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">-961.71901550</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.53483218</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02725773</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">-961.15409305</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03009028</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.53483218</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.56492245</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-961.15409305</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15314884</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">0.04810466</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01630845</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02109714</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08551025</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15314884</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08551025</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-961.23865909</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.48035641</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
