<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="7">1 2 3 4 5 6 7</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="7">11s10p8d2f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="7">6s5p3d2f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</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">I S F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="60">1 2 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7</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">I</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">I</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="-5.887176"
                        y3="-0.312131"
                        z3="-0.195301"/>
                  <atom elementType="S"
                        id="a2"
                        x3="0.160152"
                        y3="-2.399871"
                        z3="1.097603"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.274103"
                        y3="0.300927"
                        z3="-2.433074"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.652936"
                        y3="-1.947066"
                        z3="-1.111871"/>
                  <atom elementType="F"
                        id="a5"
                        x3="6.750663"
                        y3="-1.494979"
                        z3="-1.067963"/>
                  <atom elementType="F"
                        id="a6"
                        x3="5.561044"
                        y3="-1.228046"
                        z3="0.704052"/>
                  <atom elementType="F"
                        id="a7"
                        x3="7.432354"
                        y3="1.16324"
                        z3="-1.217402"/>
                  <atom elementType="F"
                        id="a8"
                        x3="5.83803"
                        y3="2.588665"
                        z3="-1.030672"/>
                  <atom elementType="F"
                        id="a9"
                        x3="6.444159"
                        y3="1.41244"
                        z3="0.672797"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.255702"
                        y3="-1.153369"
                        z3="1.743809"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.005968"
                        y3="-3.643692"
                        z3="1.835151"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-1.910369"
                        y3="0.153848"
                        z3="-1.683334"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-0.578039"
                        y3="3.271344"
                        z3="-0.859962"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-2.660397"
                        y3="-1.158997"
                        z3="0.008776"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-0.146441"
                        y3="1.50534"
                        z3="0.500982"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.202984"
                        y3="-2.462384"
                        z3="-0.45531"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.664464"
                        y3="-2.52909"
                        z3="-0.498461"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.706848"
                        y3="-2.749868"
                        z3="-1.874371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.804182"
                        y3="-3.502438"
                        z3="0.489656"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.870561"
                        y3="-2.255315"
                        z3="0.615471"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.522469"
                        y3="0.009134"
                        z3="-0.64505"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.181757"
                        y3="1.181445"
                        z3="0.033123"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.209247"
                        y3="0.331613"
                        z3="-1.062437"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.80855"
                        y3="0.701868"
                        z3="-0.624687"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.407733"
                        y3="2.318266"
                        z3="0.28966"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.178935"
                        y3="1.203443"
                        z3="1.104036"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.186559"
                        y3="1.28053"
                        z3="0.123148"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.477607"
                        y3="0.903019"
                        z3="0.711901"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.813679"
                        y3="0.8151"
                        z3="-1.588506"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.563647"
                        y3="-1.105513"
                        z3="-0.621886"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.255879"
                        y3="1.389974"
                        z3="-0.646946"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.542603"
                        y3="1.228051"
                        z3="0.334352"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.513413"
                        y3="1.101293"
                        z3="-1.214775"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.960328"
                        y3="2.409217"
                        z3="-0.108345"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-2.977788"
                        y3="3.447417"
                        z3="0.857674"/>
                  <atom elementType="C"
                        id="a36"
                        x3="1.854085"
                        y3="1.422034"
                        z3="2.550497"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-5.108725"
                        y3="2.350535"
                        z3="0.922258"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-4.318515"
                        y3="3.453593"
                        z3="1.196801"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.277227"
                        y3="-1.725471"
                        z3="-1.128389"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.344411"
                        y3="-3.483349"
                        z3="-0.922467"/>
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                        id="a41"
                        x3="-2.255465"
                        y3="-2.098321"
                        z3="-2.618043"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.787671"
                        y3="-2.615756"
                        z3="-1.916999"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.485607"
                        y3="-3.783886"
                        z3="-2.1417"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.888766"
                        y3="-3.510562"
                        z3="0.377241"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.57106"
                        y3="-3.312008"
                        z3="1.536682"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.431997"
                        y3="-4.497847"
                        z3="0.25377"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.044839"
                        y3="-1.125915"
                        z3="0.93867"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.451394"
                        y3="-2.107873"
                        z3="1.524509"/>
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                        id="a49"
                        x3="2.182364"
                        y3="-3.177856"
                        z3="0.130969"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.007286"
                        y3="-1.407232"
                        z3="-0.049604"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.226445"
                        y3="0.837747"
                        z3="1.48816"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.032245"
                        y3="0.676029"
                        z3="-2.636259"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.740445"
                        y3="1.164963"
                        z3="-1.96782"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.53114"
                        y3="0.855076"
                        z3="1.172289"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.365859"
                        y3="4.322422"
                        z3="1.030506"/>
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                        id="a56"
                        x3="1.275613"
                        y3="2.335303"
                        z3="2.690928"/>
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                        id="a57"
                        x3="2.760638"
                        y3="1.506392"
                        z3="3.147594"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.265093"
                        y3="0.598379"
                        z3="2.957047"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.16472"
                        y3="2.375818"
                        z3="1.151474"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.762201"
                        y3="4.327814"
                        z3="1.653668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
               </bondArray>
               <formula concise="C23H22F7IN2O4S">
                  <atomArray count="23 22 7 1 2 4 1" elementType="C H F I N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">660.2153924000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10,32-33H,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,18,19,20,38,35,37,29,33,28,17,26,24,25,32,27,22,34,21,16,23,30,31,3,4,5,6,7,8,9,1,15,14,13,12,10,11,2/E:(2,3)(22,23)(25,26,27,28,29,30)(36,37)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,34.1,35.1,36.1,37.1/rA:60nISFFFFFFFO1O1O1O1NNCCCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;;;;;s14;s2s16;s16;s16;s2;s12s14;s21;s3;s23;s22;;s15s26;s24s26;s24;s4s5s6s23;s7s8s9s23;s1s22;s27s29;s13s15s25;s25;s26;s32;s35s37;s17;s17;s18;s18;s18;s19;s19;s19;s14;s20;s20;s20;s28;s29;s33;s15;s35;s36;s36;s36;s37;s38;/rC:-5.8872,-.3121,-.1953;.1602,-2.3999,1.0976;5.2741,.3009,-2.4331;4.6529,-1.9471,-1.1119;6.7507,-1.495,-1.068;5.561,-1.228,.7041;7.4324,1.1632,-1.2174;5.838,2.5887,-1.0307;6.4442,1.4124,.6728;-.2557,-1.1534,1.7438;.006,-3.6437,1.8352;-1.9104,.1538,-1.6833;-.578,3.2713,-.86;-2.6604,-1.159,.0088;-.1464,1.5053,.501;-2.203,-2.4624,-.4553;-.6645,-2.5291,-.4985;-2.7068,-2.7499,-1.8744;-2.8042,-3.5024,.4897;1.8706,-2.2553,.6155;-2.5225,.0091,-.6451;-3.1818,1.1814,.0331;5.2092,.3316,-1.0624;3.8085,.7019,-.6247;-2.4077,2.3183,.2897;2.1789,1.2034,1.104;1.1866,1.2805,.1231;3.4776,.903,.7119;2.8137,.8151,-1.5885;5.5636,-1.1055,-.6219;6.2559,1.39,-.6469;-4.5426,1.2281,.3344;1.5134,1.1013,-1.2148;-.9603,2.4092,-.1083;-2.9778,3.4474,.8577;1.8541,1.422,2.5505;-5.1087,2.3505,.9223;-4.3185,3.4536,1.1968;-.2772,-1.7255,-1.1284;-.3444,-3.4833,-.9225;-2.2555,-2.0983,-2.618;-3.7877,-2.6158,-1.917;-2.4856,-3.7839,-2.1417;-3.8888,-3.5106,.3772;-2.5711,-3.312,1.5367;-2.432,-4.4978,.2538;-3.0448,-1.1259,.9387;2.4514,-2.1079,1.5245;2.1824,-3.1779,.131;2.0073,-1.4072,-.0496;4.2264,.8377,1.4882;3.0322,.676,-2.6363;.7404,1.165,-1.9678;-.5311,.8551,1.1723;-2.3659,4.3224,1.0305;1.2756,2.3353,2.6909;2.7606,1.5064,3.1476;1.2651,.5984,2.957;-6.1647,2.3758,1.1515;-4.7622,4.3278,1.6537;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2115</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">310</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5460.8172254434 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.607e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.258 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">1.133 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.461 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="-5.88717598"
                                 y3="-0.31213072"
                                 z3="-0.19530066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">53</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="0.16015165"
                                 y3="-2.39987057"
                                 z3="1.09760265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.27410309"
                                 y3="0.30092724"
                                 z3="-2.43307429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.65293635"
                                 y3="-1.9470658"
                                 z3="-1.1118708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="6.75066279"
                                 y3="-1.49497857"
                                 z3="-1.06796303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="5.56104358"
                                 y3="-1.22804604"
                                 z3="0.70405181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="7.43235364"
                                 y3="1.1632399"
                                 z3="-1.21740159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="5.83802992"
                                 y3="2.58866473"
                                 z3="-1.03067178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="6.44415857"
                                 y3="1.41244015"
                                 z3="0.67279709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.25570195"
                                 y3="-1.15336892"
                                 z3="1.74380938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.00596801"
                                 y3="-3.64369178"
                                 z3="1.83515137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-1.91036863"
                                 y3="0.15384799"
                                 z3="-1.68333352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-0.57803936"
                                 y3="3.27134449"
                                 z3="-0.85996191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-2.66039672"
                                 y3="-1.15899655"
                                 z3="0.0087759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-0.14644073"
                                 y3="1.50534042"
                                 z3="0.50098202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.20298364"
                                 y3="-2.46238389"
                                 z3="-0.45530974">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.66446421"
                                 y3="-2.52908974"
                                 z3="-0.49846079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.70684795"
                                 y3="-2.74986792"
                                 z3="-1.87437145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.80418178"
                                 y3="-3.50243806"
                                 z3="0.48965606">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.87056127"
                                 y3="-2.25531459"
                                 z3="0.61547094">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.52246942"
                                 y3="0.00913368"
                                 z3="-0.64505026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.18175712"
                                 y3="1.18144473"
                                 z3="0.03312344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.209247"
                                 y3="0.33161338"
                                 z3="-1.06243659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.80855003"
                                 y3="0.70186828"
                                 z3="-0.6246867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.40773336"
                                 y3="2.31826613"
                                 z3="0.28966043">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.17893494"
                                 y3="1.20344261"
                                 z3="1.10403579">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.18655892"
                                 y3="1.28052979"
                                 z3="0.12314764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.4776066"
                                 y3="0.90301945"
                                 z3="0.71190082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.81367936"
                                 y3="0.8150996"
                                 z3="-1.58850557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.5636472"
                                 y3="-1.10551277"
                                 z3="-0.62188569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.25587893"
                                 y3="1.38997388"
                                 z3="-0.64694604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.54260327"
                                 y3="1.22805132"
                                 z3="0.33435184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.51341285"
                                 y3="1.10129347"
                                 z3="-1.21477511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.96032807"
                                 y3="2.40921738"
                                 z3="-0.10834492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.97778782"
                                 y3="3.4474174"
                                 z3="0.85767369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.85408499"
                                 y3="1.42203396"
                                 z3="2.55049737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.10872478"
                                 y3="2.35053491"
                                 z3="0.92225767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-4.31851504"
                                 y3="3.45359269"
                                 z3="1.19680138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.2772266"
                                 y3="-1.72547059"
                                 z3="-1.12838875">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.34441124"
                                 y3="-3.48334927"
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.25546465"
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.78767097"
                                 y3="-2.61575616"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.48560681"
                                 y3="-3.78388594"
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.88876595"
                                 y3="-3.51056192"
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                                 x3="-2.57105977"
                                 y3="-3.31200815"
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                           </atom>
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                                 id="a46"
                                 x3="-2.43199689"
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.04483852"
                                 y3="-1.12591512"
                                 z3="0.9386697">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.4513945"
                                 y3="-2.10787347"
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.18236427"
                                 y3="-3.1778563"
                                 z3="0.13096877">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.00728579"
                                 y3="-1.40723213"
                                 z3="-0.04960359">
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                           </atom>
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                                 id="a51"
                                 x3="4.22644458"
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                                 id="a52"
                                 x3="3.03224468"
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                                 id="a53"
                                 x3="0.74044477"
                                 y3="1.16496346"
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                           </atom>
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                                 id="a54"
                                 x3="-0.53113984"
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                                 id="a55"
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                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
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                           <bond atomRefs2="a37 a59" order="S"/>
                           <bond atomRefs2="a38 a60" order="S"/>
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                        <formula concise="C23H22F7IN2O4S">
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                        </formula>
                        <property dictRef="cml:molmass">
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                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10,32-33H,11H2,1-4H3">
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                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
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                        id="a47"
                        x3="-3.044839"
                        y3="-1.125915"
                        z3="0.93867"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.451394"
                        y3="-2.107873"
                        z3="1.524509"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.182364"
                        y3="-3.177856"
                        z3="0.130969"/>
                  <atom elementType="H"
                        id="a50"
                        x3="2.007286"
                        y3="-1.407232"
                        z3="-0.049604"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.226445"
                        y3="0.837747"
                        z3="1.48816"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.032245"
                        y3="0.676029"
                        z3="-2.636259"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.740445"
                        y3="1.164963"
                        z3="-1.96782"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.53114"
                        y3="0.855076"
                        z3="1.172289"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-2.365859"
                        y3="4.322422"
                        z3="1.030506"/>
                  <atom elementType="H"
                        id="a56"
                        x3="1.275613"
                        y3="2.335303"
                        z3="2.690928"/>
                  <atom elementType="H"
                        id="a57"
                        x3="2.760638"
                        y3="1.506392"
                        z3="3.147594"/>
                  <atom elementType="H"
                        id="a58"
                        x3="1.265093"
                        y3="0.598379"
                        z3="2.957047"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.16472"
                        y3="2.375818"
                        z3="1.151474"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-4.762201"
                        y3="4.327814"
                        z3="1.653668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a54" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a59" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
               </bondArray>
               <formula concise="C23H22F7IN2O4S">
                  <atomArray count="23 22 7 1 2 4 1" elementType="C H F I N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">660.2153924000003</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10,32-33H,11H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,18,19,20,38,35,37,29,33,28,17,26,24,25,32,27,22,34,21,16,23,30,31,3,4,5,6,7,8,9,1,15,14,13,12,10,11,2/E:(2,3)(22,23)(25,26,27,28,29,30)(36,37)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,34.1,35.1,36.1,37.1/rA:60nISFFFFFFFO1O1O1O1NNCCCCCC3C3CC3C3C3C3C3C3CCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;;;;;s14;s2s16;s16;s16;s2;s12s14;s21;s3;s23;s22;;s15s26;s24s26;s24;s4s5s6s23;s7s8s9s23;s1s22;s27s29;s13s15s25;s25;s26;s32;s35s37;s17;s17;s18;s18;s18;s19;s19;s19;s14;s20;s20;s20;s28;s29;s33;s15;s35;s36;s36;s36;s37;s38;/rC:-5.8872,-.3121,-.1953;.1602,-2.3999,1.0976;5.2741,.3009,-2.4331;4.6529,-1.9471,-1.1119;6.7507,-1.495,-1.068;5.561,-1.228,.7041;7.4324,1.1632,-1.2174;5.838,2.5887,-1.0307;6.4442,1.4124,.6728;-.2557,-1.1534,1.7438;.006,-3.6437,1.8352;-1.9104,.1538,-1.6833;-.578,3.2713,-.86;-2.6604,-1.159,.0088;-.1464,1.5053,.501;-2.203,-2.4624,-.4553;-.6645,-2.5291,-.4985;-2.7068,-2.7499,-1.8744;-2.8042,-3.5024,.4897;1.8706,-2.2553,.6155;-2.5225,.0091,-.6451;-3.1818,1.1814,.0331;5.2092,.3316,-1.0624;3.8085,.7019,-.6247;-2.4077,2.3183,.2897;2.1789,1.2034,1.104;1.1866,1.2805,.1231;3.4776,.903,.7119;2.8137,.8151,-1.5885;5.5636,-1.1055,-.6219;6.2559,1.39,-.6469;-4.5426,1.2281,.3344;1.5134,1.1013,-1.2148;-.9603,2.4092,-.1083;-2.9778,3.4474,.8577;1.8541,1.422,2.5505;-5.1087,2.3505,.9223;-4.3185,3.4536,1.1968;-.2772,-1.7255,-1.1284;-.3444,-3.4833,-.9225;-2.2555,-2.0983,-2.618;-3.7877,-2.6158,-1.917;-2.4856,-3.7839,-2.1417;-3.8888,-3.5106,.3772;-2.5711,-3.312,1.5367;-2.432,-4.4978,.2538;-3.0448,-1.1259,.9387;2.4514,-2.1079,1.5245;2.1824,-3.1779,.131;2.0073,-1.4072,-.0496;4.2264,.8377,1.4882;3.0322,.676,-2.6363;.7404,1.165,-1.9678;-.5311,.8551,1.1723;-2.3659,4.3224,1.0305;1.2756,2.3353,2.6909;2.7606,1.5064,3.1476;1.2651,.5984,2.957;-6.1647,2.3758,1.1515;-4.7622,4.3278,1.6537;</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">-2695.29863037</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5460.81722544</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-8156.11585581</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-14692.59160304</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6536.47574723</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5197.95010405</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2502.65147369</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.07697722</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">155.000243193762</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">155.000243193762</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">310.000486387525</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-212.374689671380</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1516">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 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98.3182 98.3839 98.4547 98.5658 98.8295 98.8577 98.9731 99.1150 99.2067 99.3504 99.4916 99.6180 99.7491 99.8125 99.9018 100.1446 100.1929 100.3290 100.4648 100.5659 100.6815 100.7310 100.8257 100.9500 101.2436 101.2687 101.5897 101.9258 101.9755 102.1462 102.3057 102.4400 102.6139 102.8066 102.8515 103.0482 103.1737 103.4323 103.5031 103.5519 103.7425 103.8998 103.9329 104.1370 104.2630 104.2982 104.4091 104.5843 104.6366 104.7371 104.8390 104.9863 105.1028 105.3853 105.4272 105.5791 105.6686 105.7981 105.9154 106.0512 106.3559 106.5057 106.5733 106.8325 106.8950 107.0208 107.1998 107.3409 107.4606 107.4878 107.5468 107.7235 108.0845 108.1428 108.2950 108.3277 108.5442 108.6895 108.7681 108.8636 109.0203 109.2274 109.3467 109.4809 109.6790 109.7398 109.9081 110.0426 110.1688 110.3284 110.4434 110.5672 110.6294 110.9764 111.1519 111.1986 111.3677 111.5363 111.5401 111.6664 111.7389 111.8063 111.9292 112.1698 112.2025 112.3802 112.4394 112.5924 112.7526 112.8843 113.0208 113.0310 113.2000 113.3219 113.4384 113.6055 113.8524 113.9586 114.0257 114.2070 114.3637 114.4380 114.5613 114.8031 114.9008 115.1365 115.1976 115.2852 115.5044 115.5978 115.6885 115.8037 115.8830 116.0332 116.1451 116.1740 116.3533 116.5008 116.6078 116.6374 116.7562 116.8710 117.0688 117.1038 117.2943 117.3747 117.4300 117.5843 117.6838 117.7132 117.8991 117.9514 118.0796 118.1249 118.3898 118.4596 118.5617 118.7189 118.9361 118.9627 119.0132 119.1560 119.5054 119.7018 119.7795 119.8526 119.9300 120.2494 120.3264 120.4802 120.5191 120.5848 120.7169 120.9344 121.2058 121.3319 121.4157 121.5470 121.6291 121.9344 122.3879 122.5140 122.6800 122.7906 123.1638 123.3640 123.6964 123.8327 123.9501 124.1200 124.5035 124.6241 124.7376 124.7844 125.1721 125.3741 125.4836 125.7778 126.1080 126.3538 126.6985 126.7558 126.9307 127.1632 127.3703 127.4222 127.6120 127.7591 128.0127 128.1808 128.6126 128.9377 129.1653 129.3448 129.4444 129.7444 129.8324 129.9980 130.2472 130.4398 130.5676 130.7952 130.9726 131.1283 131.3108 131.5579 131.7214 131.9487 132.1163 132.4524 132.6305 132.6902 132.9449 133.0722 133.3170 133.6599 133.9346 133.9570 134.2846 134.3787 134.4945 134.6548 134.9352 135.1406 135.2875 135.5023 135.7209 136.3766 136.7030 136.9098 136.9724 137.2894 137.5784 138.0371 138.2713 139.0867 139.3666 139.6169 139.6539 139.7758 140.0409 140.3916 140.5736 141.1181 141.2766 141.4812 141.7956 141.9737 142.2864 142.4287 142.6505 142.7046 142.7862 142.8224 142.9342 143.0740 143.3475 143.4550 143.6837 143.7173 144.1201 144.2159 144.3759 144.6555 144.8150 144.9080 145.0910 145.2745 145.3803 145.6665 145.9044 146.0551 146.1410 146.4786 146.5217 146.6477 146.8150 146.9654 147.2523 147.4112 147.7353 147.8540 148.0084 148.0237 148.1816 148.4465 148.5592 148.7918 148.8682 149.2677 149.3324 149.5854 149.6591 149.7868 150.0394 150.4501 150.5795 150.6326 150.8576 150.9784 151.0170 151.3103 151.6336 151.8078 151.9210 152.4078 152.4735 152.7883 153.0288 153.1660 153.2456 153.4838 153.5885 153.8353 153.9677 154.1951 154.4795 154.4986 154.9800 155.3136 155.5940 155.8206 156.2661 156.5351 156.8016 156.9933 157.1943 157.2324 157.5369 157.7633 158.2795 158.5153 158.6607 158.8877 159.0086 159.1900 159.4122 159.7314 160.3162 160.5153 160.9139 161.8874 162.4971 163.1419 164.1050 164.6864 165.5802 166.8626 167.3866 168.1875 169.6342 172.2920 172.8149 173.2826 174.0281 175.4871 176.4910 176.7137 177.8605 178.4050 178.5174 178.8108 179.1414 179.9657 180.3993 181.5336 181.9538 184.2209 185.3431 185.3955 185.8324 186.8991 187.0347 187.1906 187.7475 188.0128 188.0839 188.1188 188.1542 188.2077 188.2265 188.2616 188.3060 188.3914 188.4244 188.4724 188.5682 188.7017 188.8357 188.8666 189.0912 189.1810 189.7300 190.0650 190.1690 190.2611 191.0019 191.5518 191.5897 191.7217 192.0365 192.3055 192.4570 192.5486 192.6393 193.1478 193.6599 193.7562 194.3617 194.5660 194.6435 195.2163 195.8499 196.2292 196.4499 196.8474 197.3144 199.0936 199.3324 199.8534 200.0714 200.8377 201.1690 202.3844 202.8126 203.1436 203.2028 203.7693 204.2618 207.1039 207.5454 209.0421 209.8718 210.2820 210.5353 211.7659 214.3449 227.3346 227.9201 228.2121 228.5878 228.7853 229.2851 229.8469 232.2610 232.9103 233.2766 233.3097 234.4472 235.0020 236.5044 238.8332 239.1848 240.3575 240.7065 241.2770 241.8359 243.8370 244.5304 245.3315 245.4162 245.5110 245.9555 246.8748 247.2682 247.5568 247.7410 248.0471 250.3805 250.8176 251.0966 252.2353 262.3179 264.4315 274.8060 609.3212 611.5861 620.7023 624.3410 624.5304 625.5422 626.2674 627.7051 630.7927 632.2262 634.9426 635.1555 635.8842 637.1192 638.1456 638.8290 643.9887 645.0426 646.2714 647.4575 648.3349 650.6037 654.0766 657.3515 903.9635 906.3718 946.6317 950.4794 957.2676 1171.3699 1195.1474 1200.9325 1202.3366 1203.4614 1559.9876 1560.2168 1561.4415 1561.7402 1564.2918 1565.8267 1569.9177 3255.1566</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">I S F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">0.057597 0.817655 -0.189624 -0.163722 -0.144348 -0.161407 -0.146917 -0.146355 -0.159286 -0.532308 -0.476738 -0.401547 -0.351417 -0.191952 -0.163476 0.166290 -0.272218 -0.283322 -0.280286 -0.261227 0.270577 -0.068204 0.201743 -0.104489 0.002851 -0.169979 0.227401 -0.062042 -0.044495 0.458459 0.471550 -0.080325 -0.233877 0.310106 -0.101789 -0.268040 -0.104392 -0.134175 0.141476 0.139625 0.126420 0.097298 0.094432 0.112973 0.103077 0.098933 0.162637 0.133284 0.151525 0.086617 0.113884 0.128700 0.132165 0.198988 0.130540 0.107490 0.086669 0.109585 0.125077 0.132330</array>
                  </module>
               </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">I S F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">24.9424 15.1823 9.1896 9.1637 9.1443 9.1614 9.1469 9.1464 9.1593 8.5323 8.4767 8.4015 8.3514 7.1920 7.1635 5.8337 6.2722 6.2833 6.2803 6.2612 5.7294 6.0682 5.7983 6.1045 5.9971 6.1700 5.7726 6.0620 6.0445 5.5415 5.5284 6.0803 6.2339 5.6899 6.1018 6.2680 6.1044 6.1342 0.8585 0.8604 0.8736 0.9027 0.9056 0.8870 0.8969 0.9011 0.8374 0.8667 0.8485 0.9134 0.8861 0.8713 0.8678 0.8010 0.8695 0.8925 0.9133 0.8904 0.8749 0.8677</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">25.0000 16.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="60">0.0576 0.8177 -0.1896 -0.1637 -0.1443 -0.1614 -0.1469 -0.1464 -0.1593 -0.5323 -0.4767 -0.4015 -0.3514 -0.1920 -0.1635 0.1663 -0.2722 -0.2833 -0.2803 -0.2612 0.2706 -0.0682 0.2017 -0.1045 0.0029 -0.1700 0.2274 -0.0620 -0.0445 0.4585 0.4716 -0.0803 -0.2339 0.3101 -0.1018 -0.2680 -0.1044 -0.1342 0.1415 0.1396 0.1264 0.0973 0.0944 0.1130 0.1031 0.0989 0.1626 0.1333 0.1515 0.0866 0.1139 0.1287 0.1322 0.1990 0.1305 0.1075 0.0867 0.1096 0.1251 0.1323</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">1.2465 5.5164 1.1117 1.1479 1.1841 1.1499 1.1792 1.1749 1.1539 1.9053 2.0147 2.0991 2.1655 3.1543 3.0845 4.0419 3.8568 3.8804 3.9336 3.9051 4.0796 3.6338 4.0487 3.6963 3.7438 3.9204 3.5818 3.9041 3.9265 4.4806 4.4812 4.1178 4.0091 4.1666 3.9795 3.9113 3.9231 3.9815 1.0222 1.0187 1.0196 1.0141 1.0064 1.0010 1.0230 1.0127 1.0226 1.0160 1.0153 1.0176 1.0367 1.0209 1.0355 1.0128 1.0137 1.0010 1.0093 1.0080 1.0037 1.0003</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">1.2465 5.5164 1.1117 1.1479 1.1841 1.1499 1.1792 1.1749 1.1539 1.9053 2.0147 2.0991 2.1655 3.1543 3.0845 4.0419 3.8568 3.8804 3.9336 3.9051 4.0796 3.6338 4.0487 3.6963 3.7438 3.9204 3.5818 3.9041 3.9265 4.4806 4.4812 4.1178 4.0091 4.1666 3.9795 3.9113 3.9231 3.9815 1.0222 1.0187 1.0196 1.0141 1.0064 1.0010 1.0230 1.0127 1.0226 1.0160 1.0153 1.0176 1.0367 1.0209 1.0355 1.0128 1.0137 1.0010 1.0093 1.0080 1.0037 1.0003</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">1.1642 1.7089 1.8640 0.8793 0.9098 1.0291 1.1159 1.1731 1.1114 1.1643 1.1512 1.1144 1.9227 2.0728 0.9184 1.2654 0.9698 0.9016 1.1862 0.9432 0.9288 0.9607 0.9953 0.9620 0.9717 0.9799 0.9833 0.9858 0.9872 0.9648 0.9877 0.9589 0.9718 0.9537 0.8318 1.3973 1.4295 0.9293 0.9814 0.9719 1.3772 1.3748 0.8721 1.4532 1.3142 1.4524 0.9848 1.3868 0.9353 1.4485 0.9703 1.4354 0.9787 1.4397 0.9594 0.9917 0.9964 0.9758 1.4345 0.9636 0.9696</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 31 1 9 1 10 1 16 1 19 2 22 3 29 4 29 5 29 6 30 7 30 8 30 11 20 12 33 13 15 13 20 13 46 14 26 14 33 14 53 15 16 15 17 15 18 16 38 16 39 17 40 17 41 17 42 18 43 18 44 18 45 19 47 19 48 19 49 20 21 21 24 21 31 22 23 22 29 22 30 23 27 23 28 24 33 24 34 25 26 25 27 25 35 26 32 27 50 28 32 28 51 31 36 32 52 34 37 34 54 35 55 35 56 35 57 36 37 36 58 37 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.046829825</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2695.345460193555</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">371.82136 -372.93628 -1.11492 8.87758 -9.80761 -0.93003 19.96401 -19.13359 0.83042</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.67260</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.25142</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
