<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="80">O O O O O O O O O O O O N N N N N N N 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 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="80">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.471704"
                        y3="0.676766"
                        z3="-0.550701"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.762413"
                        y3="1.445253"
                        z3="-2.352419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.763059"
                        y3="0.138378"
                        z3="-0.033171"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.085884"
                        y3="0.400734"
                        z3="2.252973"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.611168"
                        y3="2.0066"
                        z3="-1.806566"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.183909"
                        y3="-0.259531"
                        z3="-3.325997"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.66723"
                        y3="-0.940698"
                        z3="0.924955"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.878645"
                        y3="-0.603077"
                        z3="-3.787453"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.917065"
                        y3="-3.185601"
                        z3="1.355174"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.520828"
                        y3="-3.10916"
                        z3="2.967161"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.107501"
                        y3="4.022101"
                        z3="0.596488"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.844353"
                        y3="-1.395608"
                        z3="4.443761"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.961012"
                        y3="-0.42705"
                        z3="1.493759"/>
                  <atom elementType="N"
                        id="a14"
                        x3="5.51467"
                        y3="-1.525941"
                        z3="-1.617331"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-5.39203"
                        y3="-0.971095"
                        z3="-0.334661"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.242981"
                        y3="1.102266"
                        z3="2.677574"/>
                  <atom elementType="N"
                        id="a17"
                        x3="1.666691"
                        y3="-0.165407"
                        z3="3.752578"/>
                  <atom elementType="N"
                        id="a18"
                        x3="6.687612"
                        y3="0.217366"
                        z3="-2.71505"/>
                  <atom elementType="N"
                        id="a19"
                        x3="7.72556"
                        y3="-1.758951"
                        z3="-2.169235"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.854255"
                        y3="1.170126"
                        z3="-0.288578"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.474012"
                        y3="-0.263034"
                        z3="-0.897667"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.466007"
                        y3="2.358229"
                        z3="-1.083856"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.753407"
                        y3="0.617307"
                        z3="-1.217057"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.541431"
                        y3="-0.144598"
                        z3="0.194155"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.094378"
                        y3="-0.000436"
                        z3="-2.278224"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.719632"
                        y3="-1.062743"
                        z3="-0.109389"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.264126"
                        y3="2.725606"
                        z3="-1.977378"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.303792"
                        y3="-0.898431"
                        z3="-2.534291"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.352461"
                        y3="-0.696638"
                        z3="-1.450638"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.69632"
                        y3="0.338872"
                        z3="0.992803"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.692915"
                        y3="-0.819475"
                        z3="0.925217"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.987071"
                        y3="-2.127191"
                        z3="1.284937"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.309305"
                        y3="-1.979824"
                        z3="2.636551"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.38001"
                        y3="-0.765738"
                        z3="2.647967"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.580534"
                        y3="3.542488"
                        z3="-3.202284"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-2.859029"
                        y3="3.516645"
                        z3="-0.199312"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.838747"
                        y3="-0.473269"
                        z3="4.044109"/>
                  <atom elementType="C"
                        id="a38"
                        x3="2.301515"
                        y3="0.159672"
                        z3="2.6376"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-6.405282"
                        y3="0.043207"
                        z3="-0.573203"/>
                  <atom elementType="C"
                        id="a40"
                        x3="6.564554"
                        y3="-1.033398"
                        z3="-2.179688"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.392033"
                        y3="1.544362"
                        z3="0.631025"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.05037"
                        y3="-1.278337"
                        z3="-0.888478"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.974282"
                        y3="-0.405108"
                        z3="-1.538893"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.892444"
                        y3="0.892491"
                        z3="0.190318"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.431644"
                        y3="1.045551"
                        z3="-2.304274"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.349848"
                        y3="-2.098245"
                        z3="-0.166014"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.519543"
                        y3="3.252279"
                        z3="-1.367554"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.970506"
                        y3="-1.947677"
                        z3="-2.506641"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.594349"
                        y3="0.378209"
                        z3="-1.407272"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.212847"
                        y3="1.299642"
                        z3="0.883564"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.446465"
                        y3="-0.621826"
                        z3="1.695944"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.218556"
                        y3="-2.346391"
                        z3="0.528454"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.088521"
                        y3="-1.820366"
                        z3="3.39595"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.529763"
                        y3="-0.948256"
                        z3="1.97471"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.671729"
                        y3="3.740799"
                        z3="-3.769996"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.293343"
                        y3="3.045618"
                        z3="-3.859107"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.999283"
                        y3="4.50501"
                        z3="-2.90716"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.890365"
                        y3="3.882647"
                        z3="-0.335947"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.412165"
                        y3="1.287444"
                        z3="-2.418677"/>
                  <atom elementType="H"
                        id="a60"
                        x3="0.602342"
                        y3="0.505062"
                        z3="-3.425368"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.719028"
                        y3="-0.952181"
                        z3="-1.092206"/>
                  <atom elementType="H"
                        id="a62"
                        x3="5.485911"
                        y3="-1.316145"
                        z3="0.567658"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.188904"
                        y3="-0.682228"
                        z3="-4.456331"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-1.377102"
                        y3="0.516387"
                        z3="4.048256"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.666577"
                        y3="-0.450618"
                        z3="4.763803"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-5.487203"
                        y3="-3.086964"
                        z3="0.580942"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-3.100975"
                        y3="-3.809621"
                        z3="3.283667"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-6.868587"
                        y3="-0.129581"
                        z3="-1.543786"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-6.039275"
                        y3="1.075067"
                        z3="-0.563839"/>
                  <atom elementType="H"
                        id="a70"
                        x3="-7.189599"
                        y3="-0.033599"
                        z3="0.180246"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-1.175884"
                        y3="-2.284268"
                        z3="4.252705"/>
                  <atom elementType="H"
                        id="a72"
                        x3="3.484384"
                        y3="1.498579"
                        z3="3.572898"/>
                  <atom elementType="H"
                        id="a73"
                        x3="3.974432"
                        y3="1.110844"
                        z3="1.985421"/>
                  <atom elementType="H"
                        id="a74"
                        x3="0.817225"
                        y3="-0.72739"
                        z3="3.768479"/>
                  <atom elementType="H"
                        id="a75"
                        x3="1.957266"
                        y3="0.24818"
                        z3="4.624387"/>
                  <atom elementType="H"
                        id="a76"
                        x3="5.857575"
                        y3="0.630468"
                        z3="-3.105046"/>
                  <atom elementType="H"
                        id="a77"
                        x3="7.519069"
                        y3="0.408209"
                        z3="-3.251472"/>
                  <atom elementType="H"
                        id="a78"
                        x3="8.348874"
                        y3="-1.632177"
                        z3="-2.951823"/>
                  <atom elementType="H"
                        id="a79"
                        x3="7.614004"
                        y3="-2.72198"
                        z3="-1.897326"/>
                  <atom elementType="H"
                        id="a80"
                        x3="1.29364"
                        y3="-1.185305"
                        z3="1.549533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a60" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a62" order="S"/>
                  <bond atomRefs2="a8 a63" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a66" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a67" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a71" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a80" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a73" order="S"/>
                  <bond atomRefs2="a16 a72" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a75" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a74" order="S"/>
                  <bond atomRefs2="a18 a77" order="S"/>
                  <bond atomRefs2="a18 a76" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a78" order="S"/>
                  <bond atomRefs2="a19 a79" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a39 a70" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
               </bondArray>
               <formula concise="C21H40N7O12">
                  <atomArray count="21 40 7 12" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">542.2643999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H40N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,28-29,31-36H,3,22-25H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,39,37,36,27,34,29,24,31,33,26,28,32,25,21,20,30,23,40,38,22,18,19,16,17,15,14,13,12,11,10,7,8,9,6,5,2,4,1,3/E:(22,23)(24,25)/CRV:4.3,19.3,20.3,27.2,30.1/rA:80nOOOOOOOOOOO1ONN2NNNNNCCCCCCCCCCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s3;s1;s5s20;s1s2s20;s13s21;s6s21;s7s24;s2s22;s8s25;s14s26s28;s3s4;s15s30;s9s31;s10s32;s4s33;s27;s11s22;s12s34;s13s16s17;s15;s14s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s5;s6;s15;s7;s8;s37;s37;s9;s10;s39;s39;s39;s12;s16;s16;s17;s17;s18;s18;s19;s19;s13;/rC:.4717,.6768,-.5507;-.7624,1.4453,-2.3524;-2.7631,.1384,-.0332;-3.0859,.4007,2.253;-3.6112,2.0066,-1.8066;1.1839,-.2595,-3.326;4.6672,-.9407,.925;3.8786,-.6031,-3.7875;-4.9171,-3.1856,1.3552;-2.5208,-3.1092,2.9672;-2.1075,4.0221,.5965;-.8444,-1.3956,4.4438;1.961,-.427,1.4938;5.5147,-1.5259,-1.6173;-5.392,-.9711,-.3347;3.243,1.1023,2.6776;1.6667,-.1654,3.7526;6.6876,.2174,-2.7151;7.7256,-1.759,-2.1692;-1.8543,1.1701,-.2886;1.474,-.263,-.8977;-2.466,2.3582,-1.0839;-.7534,.6173,-1.2171;2.5414,-.1446,.1942;2.0944,-.0004,-2.2782;3.7196,-1.0627,-.1094;-1.2641,2.7256,-1.9774;3.3038,-.8984,-2.5343;4.3525,-.6966,-1.4506;-3.6963,.3389,.9928;-4.6929,-.8195,.9252;-3.9871,-2.1272,1.2849;-3.3093,-1.9798,2.6366;-2.38,-.7657,2.648;-1.5805,3.5425,-3.2023;-2.859,3.5166,-.1993;-1.8387,-.4733,4.0441;2.3015,.1597,2.6376;-6.4053,.0432,-.5732;6.5646,-1.0334,-2.1797;-1.392,1.5444,.631;1.0504,-1.2783,-.8885;-.9743,-.4051,-1.5389;2.8924,.8925,.1903;2.4316,1.0456,-2.3043;3.3498,-2.0982,-.166;-.5195,3.2523,-1.3676;2.9705,-1.9477,-2.5066;4.5943,.3782,-1.4073;-4.2128,1.2996,.8836;-5.4465,-.6218,1.6959;-3.2186,-2.3464,.5285;-4.0885,-1.8204,3.396;-1.5298,-.9483,1.9747;-.6717,3.7408,-3.77;-2.2933,3.0456,-3.8591;-1.9993,4.505,-2.9072;-3.8904,3.8826,-.3359;-3.4122,1.2874,-2.4187;.6023,.5051,-3.4254;-4.719,-.9522,-1.0922;5.4859,-1.3161,.5677;3.1889,-.6822,-4.4563;-1.3771,.5164,4.0483;-2.6666,-.4506,4.7638;-5.4872,-3.087,.5809;-3.101,-3.8096,3.2837;-6.8686,-.1296,-1.5438;-6.0393,1.0751,-.5638;-7.1896,-.0336,.1802;-1.1759,-2.2843,4.2527;3.4844,1.4986,3.5729;3.9744,1.1108,1.9854;.8172,-.7274,3.7685;1.9573,.2482,4.6244;5.8576,.6305,-3.105;7.5191,.4082,-3.2515;8.3489,-1.6322,-2.9518;7.614,-2.722,-1.8973;1.2936,-1.1853,1.5495;</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">2400</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">1</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">1800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5473.4840547916 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">8.465e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.460 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">1.152 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.649 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.47170396"
                                 y3="0.67676628"
                                 z3="-0.55070065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.76241325"
                                 y3="1.44525285"
                                 z3="-2.35241898">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.76305908"
                                 y3="0.1383783"
                                 z3="-0.03317105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.08588444"
                                 y3="0.40073428"
                                 z3="2.25297293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.61116756"
                                 y3="2.00660003"
                                 z3="-1.8065658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.18390912"
                                 y3="-0.2595309"
                                 z3="-3.32599671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.66722988"
                                 y3="-0.94069792"
                                 z3="0.92495504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.87864489"
                                 y3="-0.60307712"
                                 z3="-3.78745343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.91706451"
                                 y3="-3.18560077"
                                 z3="1.35517392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.52082841"
                                 y3="-3.10915984"
                                 z3="2.96716077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.10750132"
                                 y3="4.02210145"
                                 z3="0.59648766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-0.84435255"
                                 y3="-1.39560791"
                                 z3="4.44376059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.96101188"
                                 y3="-0.42704955"
                                 z3="1.49375851">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="5.51466962"
                                 y3="-1.52594081"
                                 z3="-1.61733105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-5.39203021"
                                 y3="-0.97109516"
                                 z3="-0.33466079">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="3.24298061"
                                 y3="1.10226612"
                                 z3="2.67757403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="1.6666911"
                                 y3="-0.16540725"
                                 z3="3.75257804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="6.68761238"
                                 y3="0.21736598"
                                 z3="-2.71504952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="7.72555999"
                                 y3="-1.75895149"
                                 z3="-2.16923512">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.85425527"
                                 y3="1.1701263"
                                 z3="-0.28857784">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.47401182"
                                 y3="-0.2630344"
                                 z3="-0.89766714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.46600684"
                                 y3="2.35822872"
                                 z3="-1.08385614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.75340692"
                                 y3="0.61730726"
                                 z3="-1.21705722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.54143122"
                                 y3="-0.14459812"
                                 z3="0.19415493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.09437797"
                                 y3="-0.00043594"
                                 z3="-2.27822429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.71963194"
                                 y3="-1.06274251"
                                 z3="-0.10938872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.26412551"
                                 y3="2.72560558"
                                 z3="-1.97737845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.30379159"
                                 y3="-0.89843088"
                                 z3="-2.5342905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.35246116"
                                 y3="-0.69663847"
                                 z3="-1.45063822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.69631986"
                                 y3="0.33887159"
                                 z3="0.99280265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.69291542"
                                 y3="-0.81947464"
                                 z3="0.92521674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.98707109"
                                 y3="-2.12719072"
                                 z3="1.28493709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-3.30930462"
                                 y3="-1.97982444"
                                 z3="2.63655088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.38001043"
                                 y3="-0.7657375"
                                 z3="2.64796687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.58053401"
                                 y3="3.54248808"
                                 z3="-3.20228442">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-2.85902865"
                                 y3="3.51664514"
                                 z3="-0.19931219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-1.83874699"
                                 y3="-0.47326866"
                                 z3="4.04410911">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="2.30151455"
                                 y3="0.15967217"
                                 z3="2.63760047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-6.40528156"
                                 y3="0.04320692"
                                 z3="-0.57320327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="6.564554"
                                 y3="-1.03339775"
                                 z3="-2.17968752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.39203288"
                                 y3="1.54436238"
                                 z3="0.63102489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.05036962"
                                 y3="-1.27833722"
                                 z3="-0.88847789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.97428226"
                                 y3="-0.40510794"
                                 z3="-1.53889341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.89244414"
                                 y3="0.89249094"
                                 z3="0.19031785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.43164384"
                                 y3="1.04555088"
                                 z3="-2.30427419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.34984837"
                                 y3="-2.09824523"
                                 z3="-0.16601383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.51954324"
                                 y3="3.25227927"
                                 z3="-1.36755436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.97050553"
                                 y3="-1.94767745"
                                 z3="-2.50664066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.59434881"
                                 y3="0.37820862"
                                 z3="-1.4072716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.21284662"
                                 y3="1.2996416"
                                 z3="0.88356401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.44646527"
                                 y3="-0.62182559"
                                 z3="1.69594392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.21855631"
                                 y3="-2.34639102"
                                 z3="0.52845375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.08852089"
                                 y3="-1.82036609"
                                 z3="3.39595041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-1.52976256"
                                 y3="-0.94825644"
                                 z3="1.97471003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.67172922"
                                 y3="3.74079862"
                                 z3="-3.76999639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-2.29334328"
                                 y3="3.04561789"
                                 z3="-3.85910735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.99928304"
                                 y3="4.50501013"
                                 z3="-2.90716003">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-3.89036534"
                                 y3="3.88264749"
                                 z3="-0.33594656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-3.41216543"
                                 y3="1.2874438"
                                 z3="-2.41867656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="0.60234158"
                                 y3="0.50506245"
                                 z3="-3.42536764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-4.71902772"
                                 y3="-0.95218081"
                                 z3="-1.09220572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a62"
                                 x3="5.48591134"
                                 y3="-1.31614504"
                                 z3="0.56765785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="3.1889043"
                                 y3="-0.68222832"
                                 z3="-4.45633077">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a64"
                                 x3="-1.3771023"
                                 y3="0.51638656"
                                 z3="4.04825617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a65"
                                 x3="-2.66657652"
                                 y3="-0.45061802"
                                 z3="4.76380324">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="-5.4872034"
                                 y3="-3.08696427"
                                 z3="0.58094215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a67"
                                 x3="-3.10097527"
                                 y3="-3.80962143"
                                 z3="3.2836675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a68"
                                 x3="-6.86858713"
                                 y3="-0.12958116"
                                 z3="-1.54378624">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a69"
                                 x3="-6.03927478"
                                 y3="1.07506718"
                                 z3="-0.56383946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a70"
                                 x3="-7.18959942"
                                 y3="-0.03359911"
                                 z3="0.18024555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a71"
                                 x3="-1.17588366"
                                 y3="-2.2842684"
                                 z3="4.25270528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="3.48438353"
                                 y3="1.49857941"
                                 z3="3.57289844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="3.97443208"
                                 y3="1.11084436"
                                 z3="1.98542088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a74"
                                 x3="0.81722549"
                                 y3="-0.72738986"
                                 z3="3.76847931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="1.95726619"
                                 y3="0.24818041"
                                 z3="4.62438716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="5.85757548"
                                 y3="0.6304679"
                                 z3="-3.10504622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a77"
                                 x3="7.51906889"
                                 y3="0.40820905"
                                 z3="-3.25147202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a78"
                                 x3="8.3488736"
                                 y3="-1.63217689"
                                 z3="-2.95182295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a79"
                                 x3="7.61400431"
                                 y3="-2.72198036"
                                 z3="-1.89732552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a80"
                                 x3="1.29363968"
                                 y3="-1.18530451"
                                 z3="1.54953262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a59" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a60" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a62" order="S"/>
                           <bond atomRefs2="a8 a63" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a66" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a67" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a71" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a80" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a61" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a73" order="S"/>
                           <bond atomRefs2="a16 a72" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a75" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a74" order="S"/>
                           <bond atomRefs2="a18 a77" order="S"/>
                           <bond atomRefs2="a18 a76" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a78" order="S"/>
                           <bond atomRefs2="a19 a79" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a51" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a34 a37" order="S"/>
                           <bond atomRefs2="a35 a57" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a55" order="S"/>
                           <bond atomRefs2="a36 a58" order="S"/>
                           <bond atomRefs2="a37 a65" order="S"/>
                           <bond atomRefs2="a37 a64" order="S"/>
                           <bond atomRefs2="a39 a70" order="S"/>
                           <bond atomRefs2="a39 a69" order="S"/>
                           <bond atomRefs2="a39 a68" order="S"/>
                        </bondArray>
                        <formula concise="C21H40N7O12">
                           <atomArray count="21 40 7 12" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">542.2643999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C21H40N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,28-29,31-36H,3,22-25H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,39,37,36,27,34,29,24,31,33,26,28,32,25,21,20,30,23,40,38,22,18,19,16,17,15,14,13,12,11,10,7,8,9,6,5,2,4,1,3/E:(22,23)(24,25)/CRV:4.3,19.3,20.3,27.2,30.1/rA:80nOOOOOOOOOOO1ONN2NNNNNCCCCCCCCCCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s3;s1;s5s20;s1s2s20;s13s21;s6s21;s7s24;s2s22;s8s25;s14s26s28;s3s4;s15s30;s9s31;s10s32;s4s33;s27;s11s22;s12s34;s13s16s17;s15;s14s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s5;s6;s15;s7;s8;s37;s37;s9;s10;s39;s39;s39;s12;s16;s16;s17;s17;s18;s18;s19;s19;s13;/rC:.4717,.6768,-.5507;-.7624,1.4453,-2.3524;-2.7631,.1384,-.0332;-3.0859,.4007,2.253;-3.6112,2.0066,-1.8066;1.1839,-.2595,-3.326;4.6672,-.9407,.925;3.8786,-.6031,-3.7875;-4.9171,-3.1856,1.3552;-2.5208,-3.1092,2.9672;-2.1075,4.0221,.5965;-.8444,-1.3956,4.4438;1.961,-.427,1.4938;5.5147,-1.5259,-1.6173;-5.392,-.9711,-.3347;3.243,1.1023,2.6776;1.6667,-.1654,3.7526;6.6876,.2174,-2.715;7.7256,-1.759,-2.1692;-1.8543,1.1701,-.2886;1.474,-.263,-.8977;-2.466,2.3582,-1.0839;-.7534,.6173,-1.2171;2.5414,-.1446,.1942;2.0944,-.0004,-2.2782;3.7196,-1.0627,-.1094;-1.2641,2.7256,-1.9774;3.3038,-.8984,-2.5343;4.3525,-.6966,-1.4506;-3.6963,.3389,.9928;-4.6929,-.8195,.9252;-3.9871,-2.1272,1.2849;-3.3093,-1.9798,2.6366;-2.38,-.7657,2.648;-1.5805,3.5425,-3.2023;-2.859,3.5166,-.1993;-1.8387,-.4733,4.0441;2.3015,.1597,2.6376;-6.4053,.0432,-.5732;6.5646,-1.0334,-2.1797;-1.392,1.5444,.631;1.0504,-1.2783,-.8885;-.9743,-.4051,-1.5389;2.8924,.8925,.1903;2.4316,1.0456,-2.3043;3.3498,-2.0982,-.166;-.5195,3.2523,-1.3676;2.9705,-1.9477,-2.5066;4.5943,.3782,-1.4073;-4.2128,1.2996,.8836;-5.4465,-.6218,1.6959;-3.2186,-2.3464,.5285;-4.0885,-1.8204,3.396;-1.5298,-.9483,1.9747;-.6717,3.7408,-3.77;-2.2933,3.0456,-3.8591;-1.9993,4.505,-2.9072;-3.8904,3.8826,-.3359;-3.4122,1.2874,-2.4187;.6023,.5051,-3.4254;-4.719,-.9522,-1.0922;5.4859,-1.3161,.5677;3.1889,-.6822,-4.4563;-1.3771,.5164,4.0483;-2.6666,-.4506,4.7638;-5.4872,-3.087,.5809;-3.101,-3.8096,3.2837;-6.8686,-.1296,-1.5438;-6.0393,1.0751,-.5638;-7.1896,-.0336,.1802;-1.1759,-2.2843,4.2527;3.4844,1.4986,3.5729;3.9744,1.1108,1.9854;.8172,-.7274,3.7685;1.9573,.2482,4.6244;5.8576,.6305,-3.105;7.5191,.4082,-3.2515;8.3489,-1.6322,-2.9518;7.614,-2.722,-1.8973;1.2936,-1.1853,1.5495;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.471704"
                        y3="0.676766"
                        z3="-0.550701"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.762413"
                        y3="1.445253"
                        z3="-2.352419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.763059"
                        y3="0.138378"
                        z3="-0.033171"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.085884"
                        y3="0.400734"
                        z3="2.252973"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.611168"
                        y3="2.0066"
                        z3="-1.806566"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.183909"
                        y3="-0.259531"
                        z3="-3.325997"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.66723"
                        y3="-0.940698"
                        z3="0.924955"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.878645"
                        y3="-0.603077"
                        z3="-3.787453"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.917065"
                        y3="-3.185601"
                        z3="1.355174"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.520828"
                        y3="-3.10916"
                        z3="2.967161"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.107501"
                        y3="4.022101"
                        z3="0.596488"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-0.844353"
                        y3="-1.395608"
                        z3="4.443761"/>
                  <atom elementType="N"
                        id="a13"
                        x3="1.961012"
                        y3="-0.42705"
                        z3="1.493759"/>
                  <atom elementType="N"
                        id="a14"
                        x3="5.51467"
                        y3="-1.525941"
                        z3="-1.617331"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-5.39203"
                        y3="-0.971095"
                        z3="-0.334661"/>
                  <atom elementType="N"
                        id="a16"
                        x3="3.242981"
                        y3="1.102266"
                        z3="2.677574"/>
                  <atom elementType="N"
                        id="a17"
                        x3="1.666691"
                        y3="-0.165407"
                        z3="3.752578"/>
                  <atom elementType="N"
                        id="a18"
                        x3="6.687612"
                        y3="0.217366"
                        z3="-2.71505"/>
                  <atom elementType="N"
                        id="a19"
                        x3="7.72556"
                        y3="-1.758951"
                        z3="-2.169235"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.854255"
                        y3="1.170126"
                        z3="-0.288578"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.474012"
                        y3="-0.263034"
                        z3="-0.897667"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.466007"
                        y3="2.358229"
                        z3="-1.083856"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.753407"
                        y3="0.617307"
                        z3="-1.217057"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.541431"
                        y3="-0.144598"
                        z3="0.194155"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.094378"
                        y3="-0.000436"
                        z3="-2.278224"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.719632"
                        y3="-1.062743"
                        z3="-0.109389"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.264126"
                        y3="2.725606"
                        z3="-1.977378"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.303792"
                        y3="-0.898431"
                        z3="-2.534291"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.352461"
                        y3="-0.696638"
                        z3="-1.450638"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.69632"
                        y3="0.338872"
                        z3="0.992803"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.692915"
                        y3="-0.819475"
                        z3="0.925217"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.987071"
                        y3="-2.127191"
                        z3="1.284937"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-3.309305"
                        y3="-1.979824"
                        z3="2.636551"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.38001"
                        y3="-0.765738"
                        z3="2.647967"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.580534"
                        y3="3.542488"
                        z3="-3.202284"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-2.859029"
                        y3="3.516645"
                        z3="-0.199312"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.838747"
                        y3="-0.473269"
                        z3="4.044109"/>
                  <atom elementType="C"
                        id="a38"
                        x3="2.301515"
                        y3="0.159672"
                        z3="2.6376"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-6.405282"
                        y3="0.043207"
                        z3="-0.573203"/>
                  <atom elementType="C"
                        id="a40"
                        x3="6.564554"
                        y3="-1.033398"
                        z3="-2.179688"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.392033"
                        y3="1.544362"
                        z3="0.631025"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.05037"
                        y3="-1.278337"
                        z3="-0.888478"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.974282"
                        y3="-0.405108"
                        z3="-1.538893"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.892444"
                        y3="0.892491"
                        z3="0.190318"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.431644"
                        y3="1.045551"
                        z3="-2.304274"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.349848"
                        y3="-2.098245"
                        z3="-0.166014"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.519543"
                        y3="3.252279"
                        z3="-1.367554"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.970506"
                        y3="-1.947677"
                        z3="-2.506641"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.594349"
                        y3="0.378209"
                        z3="-1.407272"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.212847"
                        y3="1.299642"
                        z3="0.883564"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.446465"
                        y3="-0.621826"
                        z3="1.695944"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.218556"
                        y3="-2.346391"
                        z3="0.528454"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.088521"
                        y3="-1.820366"
                        z3="3.39595"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-1.529763"
                        y3="-0.948256"
                        z3="1.97471"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.671729"
                        y3="3.740799"
                        z3="-3.769996"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-2.293343"
                        y3="3.045618"
                        z3="-3.859107"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.999283"
                        y3="4.50501"
                        z3="-2.90716"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-3.890365"
                        y3="3.882647"
                        z3="-0.335947"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.412165"
                        y3="1.287444"
                        z3="-2.418677"/>
                  <atom elementType="H"
                        id="a60"
                        x3="0.602342"
                        y3="0.505062"
                        z3="-3.425368"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.719028"
                        y3="-0.952181"
                        z3="-1.092206"/>
                  <atom elementType="H"
                        id="a62"
                        x3="5.485911"
                        y3="-1.316145"
                        z3="0.567658"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.188904"
                        y3="-0.682228"
                        z3="-4.456331"/>
                  <atom elementType="H"
                        id="a64"
                        x3="-1.377102"
                        y3="0.516387"
                        z3="4.048256"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.666577"
                        y3="-0.450618"
                        z3="4.763803"/>
                  <atom elementType="H"
                        id="a66"
                        x3="-5.487203"
                        y3="-3.086964"
                        z3="0.580942"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-3.100975"
                        y3="-3.809621"
                        z3="3.283667"/>
                  <atom elementType="H"
                        id="a68"
                        x3="-6.868587"
                        y3="-0.129581"
                        z3="-1.543786"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-6.039275"
                        y3="1.075067"
                        z3="-0.563839"/>
                  <atom elementType="H"
                        id="a70"
                        x3="-7.189599"
                        y3="-0.033599"
                        z3="0.180246"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-1.175884"
                        y3="-2.284268"
                        z3="4.252705"/>
                  <atom elementType="H"
                        id="a72"
                        x3="3.484384"
                        y3="1.498579"
                        z3="3.572898"/>
                  <atom elementType="H"
                        id="a73"
                        x3="3.974432"
                        y3="1.110844"
                        z3="1.985421"/>
                  <atom elementType="H"
                        id="a74"
                        x3="0.817225"
                        y3="-0.72739"
                        z3="3.768479"/>
                  <atom elementType="H"
                        id="a75"
                        x3="1.957266"
                        y3="0.24818"
                        z3="4.624387"/>
                  <atom elementType="H"
                        id="a76"
                        x3="5.857575"
                        y3="0.630468"
                        z3="-3.105046"/>
                  <atom elementType="H"
                        id="a77"
                        x3="7.519069"
                        y3="0.408209"
                        z3="-3.251472"/>
                  <atom elementType="H"
                        id="a78"
                        x3="8.348874"
                        y3="-1.632177"
                        z3="-2.951823"/>
                  <atom elementType="H"
                        id="a79"
                        x3="7.614004"
                        y3="-2.72198"
                        z3="-1.897326"/>
                  <atom elementType="H"
                        id="a80"
                        x3="1.29364"
                        y3="-1.185305"
                        z3="1.549533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a60" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a62" order="S"/>
                  <bond atomRefs2="a8 a63" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a66" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a67" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a71" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a80" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a61" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a73" order="S"/>
                  <bond atomRefs2="a16 a72" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a75" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a74" order="S"/>
                  <bond atomRefs2="a18 a77" order="S"/>
                  <bond atomRefs2="a18 a76" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a78" order="S"/>
                  <bond atomRefs2="a19 a79" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a51" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a35 a57" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a55" order="S"/>
                  <bond atomRefs2="a36 a58" order="S"/>
                  <bond atomRefs2="a37 a65" order="S"/>
                  <bond atomRefs2="a37 a64" order="S"/>
                  <bond atomRefs2="a39 a70" order="S"/>
                  <bond atomRefs2="a39 a69" order="S"/>
                  <bond atomRefs2="a39 a68" order="S"/>
               </bondArray>
               <formula concise="C21H40N7O12">
                  <atomArray count="21 40 7 12" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">542.2643999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C21H40N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,28-29,31-36H,3,22-25H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,39,37,36,27,34,29,24,31,33,26,28,32,25,21,20,30,23,40,38,22,18,19,16,17,15,14,13,12,11,10,7,8,9,6,5,2,4,1,3/E:(22,23)(24,25)/CRV:4.3,19.3,20.3,27.2,30.1/rA:80nOOOOOOOOOOO1ONN2NNNNNCCCCCCCCCCCCCCCCC3CC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;s3;s1;s5s20;s1s2s20;s13s21;s6s21;s7s24;s2s22;s8s25;s14s26s28;s3s4;s15s30;s9s31;s10s32;s4s33;s27;s11s22;s12s34;s13s16s17;s15;s14s18s19;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s35;s35;s36;s5;s6;s15;s7;s8;s37;s37;s9;s10;s39;s39;s39;s12;s16;s16;s17;s17;s18;s18;s19;s19;s13;/rC:.4717,.6768,-.5507;-.7624,1.4453,-2.3524;-2.7631,.1384,-.0332;-3.0859,.4007,2.253;-3.6112,2.0066,-1.8066;1.1839,-.2595,-3.326;4.6672,-.9407,.925;3.8786,-.6031,-3.7875;-4.9171,-3.1856,1.3552;-2.5208,-3.1092,2.9672;-2.1075,4.0221,.5965;-.8444,-1.3956,4.4438;1.961,-.427,1.4938;5.5147,-1.5259,-1.6173;-5.392,-.9711,-.3347;3.243,1.1023,2.6776;1.6667,-.1654,3.7526;6.6876,.2174,-2.7151;7.7256,-1.759,-2.1692;-1.8543,1.1701,-.2886;1.474,-.263,-.8977;-2.466,2.3582,-1.0839;-.7534,.6173,-1.2171;2.5414,-.1446,.1942;2.0944,-.0004,-2.2782;3.7196,-1.0627,-.1094;-1.2641,2.7256,-1.9774;3.3038,-.8984,-2.5343;4.3525,-.6966,-1.4506;-3.6963,.3389,.9928;-4.6929,-.8195,.9252;-3.9871,-2.1272,1.2849;-3.3093,-1.9798,2.6366;-2.38,-.7657,2.648;-1.5805,3.5425,-3.2023;-2.859,3.5166,-.1993;-1.8387,-.4733,4.0441;2.3015,.1597,2.6376;-6.4053,.0432,-.5732;6.5646,-1.0334,-2.1797;-1.392,1.5444,.631;1.0504,-1.2783,-.8885;-.9743,-.4051,-1.5389;2.8924,.8925,.1903;2.4316,1.0456,-2.3043;3.3498,-2.0982,-.166;-.5195,3.2523,-1.3676;2.9705,-1.9477,-2.5066;4.5943,.3782,-1.4073;-4.2128,1.2996,.8836;-5.4465,-.6218,1.6959;-3.2186,-2.3464,.5285;-4.0885,-1.8204,3.396;-1.5298,-.9483,1.9747;-.6717,3.7408,-3.77;-2.2933,3.0456,-3.8591;-1.9993,4.505,-2.9072;-3.8904,3.8826,-.3359;-3.4122,1.2874,-2.4187;.6023,.5051,-3.4254;-4.719,-.9522,-1.0922;5.4859,-1.3161,.5677;3.1889,-.6822,-4.4563;-1.3771,.5164,4.0483;-2.6666,-.4506,4.7638;-5.4872,-3.087,.5809;-3.101,-3.8096,3.2837;-6.8686,-.1296,-1.5438;-6.0393,1.0751,-.5638;-7.1896,-.0336,.1802;-1.1759,-2.2843,4.2527;3.4844,1.4986,3.5729;3.9744,1.1108,1.9854;.8172,-.7274,3.7685;1.9573,.2482,4.6244;5.8576,.6305,-3.105;7.5191,.4082,-3.2515;8.3489,-1.6322,-2.9518;7.614,-2.722,-1.8973;1.2936,-1.1853,1.5495;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4501</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3568.1656</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2024.9635</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  2.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2110.49757829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5473.48405479</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7583.98163308</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-13755.96916166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6171.98752858</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.16431524</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4211.88613389</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2101.38855560</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00433476</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">155.000353904368</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">155.000353904368</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">310.000707808736</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-194.559590813815</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1800">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794 1795 1796 1797 1798 1799</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1800">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1800"
                            units="nonsi:electronvolt">-524.1683 -524.1001 -524.0767 -524.0177 -523.8972 -523.8635 -523.7433 -523.5875 -523.5188 -523.5164 -523.5074 -523.4216 -393.7409 -393.3771 -393.2518 -392.5846 -392.4493 -392.2000 -391.3317 -283.8875 -282.6658 -282.5266 -282.5116 -282.4296 -281.7429 -281.5687 -281.5026 -281.4433 -281.2103 -281.2061 -281.1524 -281.1354 -281.1099 -281.0407 -280.9631 -280.8911 -280.4695 -280.3744 -279.8267 -279.3582 -33.3861 -33.0064 -32.4268 -31.9611 -31.7651 -31.6787 -31.5988 -31.3998 -31.3435 -31.2071 -31.1974 -31.0312 -30.9561 -29.9580 -28.5085 -28.0245 -27.7830 -27.0134 -26.8166 -25.6362 -25.0557 -24.6796 -24.5787 -23.9296 -23.3967 -22.9923 -22.3231 -21.9073 -21.2417 -20.9298 -20.9134 -20.5695 -20.2988 -20.0238 -19.8257 -19.5466 -19.5065 -19.1270 -18.8410 -18.7164 -18.5155 -18.4057 -17.9483 -17.8710 -17.6856 -17.5466 -17.4775 -17.4231 -17.1622 -17.1264 -16.9776 -16.7875 -16.6938 -16.5246 -16.4780 -16.4599 -16.2871 -16.1633 -15.9781 -15.7208 -15.6225 -15.5766 -15.5292 -15.3664 -15.3387 -15.2367 -15.1553 -14.9984 -14.8403 -14.7537 -14.4914 -14.4179 -14.2286 -14.1450 -14.0333 -13.9787 -13.8972 -13.8190 -13.6522 -13.4302 -13.3714 -13.3234 -13.2530 -13.0859 -12.9579 -12.8527 -12.7843 -12.7459 -12.5658 -12.4689 -12.3457 -12.3237 -12.0938 -11.8443 -11.7988 -11.7608 -11.6021 -11.3056 -11.1291 -10.9391 -10.7303 -10.7073 -10.5956 -10.5447 -10.4337 -10.4119 -10.2270 -10.1503 -10.0998 -10.0436 -9.9252 -9.7777 -9.5475 -8.8579 -8.7311 0.8960 2.5588 2.8672 2.9720 3.0487 3.1793 3.2215 3.3721 3.4942 3.5617 3.7380 3.9687 3.9973 4.0632 4.1342 4.1518 4.2849 4.3359 4.3758 4.6635 4.6919 4.7806 4.8533 4.9865 4.9897 5.1195 5.1555 5.3168 5.4086 5.4825 5.5382 5.6254 5.6924 5.7289 5.8289 5.9045 5.9577 5.9990 6.0753 6.1769 6.2068 6.3399 6.3833 6.5021 6.6396 6.7094 6.7342 6.8576 6.9079 7.0372 7.0972 7.2006 7.2559 7.3219 7.3564 7.4098 7.4461 7.5349 7.7012 7.7408 7.9453 8.0375 8.0633 8.1510 8.2556 8.3007 8.3779 8.4512 8.5593 8.6239 8.6932 8.8388 8.9333 9.0014 9.1151 9.1947 9.2175 9.2701 9.4147 9.5563 9.5655 9.6065 9.6575 9.6906 9.8262 9.8638 10.0375 10.0779 10.1273 10.2489 10.3031 10.3979 10.4780 10.5071 10.5984 10.6884 10.7739 10.8337 10.8497 10.8818 11.0207 11.1504 11.1720 11.2373 11.2754 11.3366 11.4073 11.4329 11.4692 11.6379 11.7228 11.7585 11.8738 11.9543 12.0017 12.0522 12.0900 12.2586 12.2841 12.3545 12.3938 12.4589 12.5272 12.6006 12.6523 12.7134 12.7262 12.8258 12.9465 12.9859 13.0560 13.1089 13.1325 13.1631 13.2304 13.2671 13.3175 13.3948 13.4393 13.5172 13.6037 13.6521 13.7445 13.7923 13.8278 13.8484 13.9316 14.0230 14.0735 14.1371 14.2018 14.2548 14.2884 14.3697 14.4282 14.4609 14.5790 14.6415 14.6715 14.7402 14.7544 14.8282 14.9287 14.9891 15.0521 15.1585 15.2625 15.3126 15.3774 15.3982 15.4946 15.5763 15.7032 15.7149 15.7370 15.8190 15.8943 15.9426 15.9779 16.0425 16.0893 16.1385 16.2837 16.3494 16.3850 16.5505 16.5764 16.7121 16.7815 16.8508 16.9252 17.0770 17.1200 17.1942 17.2334 17.3744 17.3783 17.5517 17.5714 17.6117 17.7579 17.8452 17.8819 18.0483 18.0723 18.0985 18.1527 18.2822 18.3200 18.3965 18.4371 18.5603 18.7021 18.7563 18.8999 18.9578 19.0199 19.1224 19.2099 19.2815 19.4074 19.4775 19.5520 19.5852 19.6634 19.7045 19.8514 19.9165 19.9754 20.0650 20.3094 20.3359 20.3721 20.5545 20.6519 20.6937 20.8174 21.0774 21.2029 21.2640 21.4517 21.4655 21.6051 21.7074 21.7762 21.8696 22.1202 22.2445 22.3773 22.4575 22.5572 22.6134 22.6872 22.6900 22.9038 22.9576 23.0396 23.0886 23.1949 23.2988 23.4422 23.5561 23.6055 23.7916 23.8861 24.0321 24.1308 24.1582 24.2549 24.3980 24.5117 24.6069 24.6640 24.7233 24.9137 24.9443 25.0081 25.1847 25.3442 25.3518 25.4683 25.6486 25.7638 25.8522 25.8683 25.8972 25.9472 26.0651 26.1712 26.2500 26.3208 26.4202 26.5095 26.5903 26.7015 26.7363 26.8425 27.0184 27.0789 27.1329 27.2217 27.3375 27.5010 27.5883 27.7514 27.7746 27.9074 27.9414 28.0982 28.1475 28.2430 28.3329 28.3922 28.4348 28.7314 28.8384 28.9058 28.9472 29.0740 29.1430 29.1764 29.2898 29.4863 29.5308 29.5908 29.6364 29.7793 29.8235 29.9799 30.0292 30.1294 30.1490 30.3603 30.4608 30.5272 30.6909 30.7972 30.8979 30.9898 31.0392 31.1115 31.1470 31.3272 31.3620 31.4931 31.5370 31.5401 31.7220 31.7478 31.8074 31.8729 31.9454 32.0804 32.1299 32.2405 32.2552 32.3315 32.4145 32.6172 32.6543 32.7714 32.7845 32.8631 33.0233 33.0930 33.1264 33.2342 33.2960 33.4084 33.4321 33.6157 33.7289 33.8306 33.9524 34.0403 34.2077 34.2754 34.3471 34.4268 34.5879 34.6618 34.7902 34.8754 34.9895 35.1248 35.1577 35.2297 35.3941 35.6524 35.6932 35.7684 35.7901 35.8233 36.0460 36.1322 36.2740 36.3468 36.4447 36.5745 36.6460 36.6721 36.8053 36.8950 36.9987 37.1178 37.1957 37.2576 37.3327 37.4840 37.5501 37.6588 37.7202 37.7910 37.8883 37.9445 37.9700 38.0614 38.1441 38.2299 38.3185 38.4564 38.4782 38.6053 38.7360 38.7488 38.8426 39.0191 39.0522 39.1763 39.3706 39.4255 39.5197 39.5755 39.6105 39.7709 39.9016 40.0027 40.1018 40.1408 40.2384 40.5361 40.6157 40.6602 40.6913 40.7752 40.8597 40.9875 41.0224 41.1143 41.1796 41.2856 41.3651 41.4386 41.5448 41.5861 41.7366 41.7698 41.8304 41.9492 41.9980 42.1239 42.2902 42.3191 42.4554 42.4976 42.6115 42.7667 42.7807 42.8724 42.9249 42.9638 43.0564 43.1635 43.2119 43.2949 43.4198 43.5493 43.7250 43.8011 43.8507 43.9729 44.0439 44.1829 44.2558 44.3032 44.3854 44.4692 44.5646 44.6605 44.7850 44.8399 44.9672 45.0572 45.1858 45.3014 45.3132 45.4262 45.5260 45.6767 45.7057 45.7861 45.9481 46.0347 46.1156 46.2035 46.4833 46.5166 46.6934 46.9410 46.9663 47.1491 47.1726 47.2819 47.4679 47.5218 47.6838 47.8231 47.9063 48.0423 48.1280 48.3420 48.4287 48.4633 48.5998 48.7137 48.7757 48.9359 49.1508 49.2402 49.3623 49.4467 49.5177 49.6233 49.6818 49.9385 49.9656 50.1295 50.2900 50.3111 50.6541 50.7450 50.9053 51.0763 51.1932 51.2882 51.4242 51.5236 52.0055 52.1168 52.1855 52.3201 52.4437 52.5382 52.6153 52.7025 52.9390 53.0485 53.1180 53.3575 53.4173 53.5250 53.6240 53.9236 54.0452 54.1660 54.3024 54.3549 54.6580 54.8620 55.0141 55.0831 55.2447 55.4538 55.5232 55.6746 55.8525 55.9698 56.0850 56.1335 56.3122 56.4406 56.5732 56.6983 56.8360 56.9959 57.1798 57.2305 57.4104 57.4345 57.5592 57.8136 57.8644 57.8922 57.9931 58.0851 58.2142 58.3643 58.4676 58.5257 58.7526 58.7943 58.8900 58.9133 59.1877 59.2490 59.3203 59.4061 59.5543 59.6802 59.8192 59.9582 59.9813 60.1666 60.3067 60.4009 60.4668 60.5371 60.7478 60.8630 61.0027 61.0035 61.1436 61.2796 61.3810 61.4297 61.5657 61.6397 61.8189 61.8589 62.0723 62.1341 62.2732 62.4993 62.5879 63.0629 63.1887 63.2674 63.2988 63.4834 63.6472 63.7911 63.8387 63.9297 64.1269 64.2694 64.5467 64.6171 64.7377 64.9155 64.9665 65.2017 65.3685 65.4719 65.8357 65.9904 66.0513 66.2829 66.3949 66.5996 66.7002 66.7626 67.0275 67.1817 67.2826 67.6388 67.6945 67.7577 68.1169 68.3222 68.3834 68.5083 68.7221 68.9766 68.9923 69.1442 69.2490 69.5323 69.5674 69.9125 70.0104 70.2264 70.3382 70.8034 71.0847 71.2077 71.2540 71.4998 71.6677 72.0112 72.1286 72.1738 72.3151 72.4324 72.6869 72.7655 72.8349 72.9811 73.0610 73.1100 73.2384 73.5140 73.7505 73.8507 74.0179 74.1826 74.3591 74.4073 74.5831 74.7979 74.8764 75.1219 75.2147 75.2870 75.4365 75.5628 75.7718 75.8276 76.0004 76.1175 76.2029 76.2994 76.3915 76.4881 76.8774 77.0200 77.1217 77.2464 77.3447 77.4004 77.5981 77.7558 78.0111 78.1585 78.2076 78.3590 78.5668 78.5903 78.6929 78.7982 78.9653 78.9852 79.1073 79.1801 79.2968 79.3345 79.4427 79.5366 79.6999 79.7784 79.7846 79.9043 80.0722 80.1513 80.2326 80.5284 80.5674 80.6347 80.7414 80.7842 80.8020 80.9725 81.0291 81.2148 81.3884 81.4607 81.6408 81.7965 81.8649 81.9191 82.0654 82.1634 82.2556 82.3921 82.4446 82.5728 82.6764 82.7830 82.8589 83.0109 83.0842 83.2313 83.3108 83.3840 83.5824 83.6622 83.7317 83.8826 83.8870 84.0013 84.1795 84.2505 84.3095 84.3974 84.4993 84.5834 84.6782 84.7359 84.7604 84.9452 85.0063 85.0663 85.2061 85.2810 85.3646 85.4009 85.5118 85.6910 85.8687 85.9242 85.9710 86.0228 86.2512 86.2930 86.3448 86.4288 86.4624 86.6094 86.6434 86.7083 86.8083 86.9887 87.0919 87.2417 87.2825 87.4928 87.5304 87.5490 87.6878 87.7597 87.8716 88.0544 88.1457 88.2269 88.3228 88.3630 88.4358 88.5514 88.6414 88.8350 89.0358 89.0687 89.1926 89.1988 89.3239 89.4367 89.4696 89.5693 89.6777 89.7365 89.7955 89.8753 89.9545 90.1542 90.2165 90.2946 90.4947 90.5497 90.5860 90.6445 90.7643 90.8203 90.9619 91.0218 91.0442 91.0783 91.1859 91.3533 91.4262 91.4416 91.5784 91.7157 91.7393 91.9053 91.9340 92.0681 92.1749 92.3146 92.3616 92.4456 92.5417 92.5876 92.6733 92.8030 92.8534 92.9642 93.0445 93.1446 93.2601 93.3734 93.4266 93.5016 93.5623 93.6820 93.7369 93.7591 93.8735 93.9735 94.0820 94.1528 94.2889 94.3584 94.3735 94.4830 94.5921 94.7352 94.8549 94.9164 95.0543 95.0793 95.1170 95.2621 95.3817 95.3868 95.5538 95.5885 95.6556 95.7242 95.8727 95.9221 96.0188 96.0973 96.1647 96.2689 96.4165 96.4309 96.5327 96.5556 96.6604 96.8221 96.8828 96.9444 97.0068 97.0881 97.1548 97.4028 97.4705 97.5515 97.6038 97.8089 97.9806 98.0295 98.0866 98.2512 98.3076 98.4004 98.4579 98.5242 98.6585 98.7386 98.7998 98.9630 98.9845 99.0890 99.1822 99.2994 99.4220 99.5265 99.6611 99.7108 99.8244 99.9959 100.0985 100.2033 100.2996 100.3159 100.4345 100.5315 100.5693 100.7604 100.8607 100.8916 101.0861 101.1099 101.1454 101.3819 101.5015 101.5613 101.6625 101.8138 101.9093 102.0369 102.0668 102.1204 102.2597 102.3511 102.3904 102.6370 102.6882 102.7770 102.9196 102.9623 103.0683 103.1055 103.3299 103.4003 103.4598 103.5468 103.6453 103.6991 104.0119 104.1092 104.2888 104.4200 104.4759 104.5908 104.6350 104.7188 104.8082 105.0311 105.1201 105.2011 105.3414 105.4195 105.5179 105.6111 105.7552 105.9022 105.9746 106.0824 106.1708 106.2814 106.3793 106.4751 106.5650 106.6535 106.7059 106.8200 106.9007 107.0034 107.0771 107.1690 107.2748 107.3312 107.4328 107.5929 107.6524 107.7359 107.7920 107.9546 108.0887 108.1049 108.2354 108.3691 108.4332 108.4559 108.5441 108.7722 108.8971 108.9202 109.1127 109.2390 109.3065 109.4197 109.4757 109.6064 109.8779 109.9383 110.0530 110.1404 110.2247 110.3389 110.3584 110.3737 110.4360 110.5153 110.7239 110.8450 110.8916 110.9926 111.1015 111.1237 111.1922 111.3607 111.4327 111.5518 111.6268 111.7007 111.8103 111.8587 112.0613 112.1414 112.1669 112.2851 112.3512 112.5215 112.6207 112.7034 112.8608 112.9627 113.0664 113.1166 113.2395 113.3811 113.4289 113.4782 113.5739 113.6672 113.7440 113.8190 113.8469 113.9024 114.0180 114.0414 114.0865 114.1853 114.2818 114.4547 114.5578 114.6093 114.6881 114.7926 114.8392 114.9034 114.9933 115.0420 115.1610 115.3035 115.4315 115.4605 115.6981 115.7828 115.8830 116.0310 116.0892 116.1544 116.2091 116.3822 116.4287 116.5792 116.6610 116.8026 116.8630 117.0921 117.2339 117.4124 117.4541 117.5861 117.6084 117.6692 117.8157 117.9787 118.0762 118.1924 118.3229 118.3949 118.4815 118.5850 118.6421 118.7854 118.8293 118.8978 119.0750 119.3678 119.4598 119.4735 119.5872 119.7050 119.9018 119.9133 120.1544 120.1924 120.4079 120.4391 120.5788 120.6195 120.7258 120.9224 121.0256 121.0922 121.1533 121.2708 121.4481 121.5214 121.6084 121.7505 121.8187 121.9562 122.0837 122.2139 122.2925 122.4330 122.6301 122.7007 122.8374 122.9085 123.0211 123.1460 123.3543 123.4875 123.6223 123.7656 123.9419 124.0851 124.2203 124.3543 124.5473 124.6240 124.6724 124.8194 124.9631 125.0508 125.2072 125.3308 125.3765 125.4377 125.5869 125.6658 125.7580 125.9268 126.0475 126.2634 126.4265 126.5936 126.8060 126.9387 127.1456 127.3464 127.3920 127.5080 127.7307 127.8142 127.9640 128.2110 128.2749 128.4044 128.4686 128.6375 128.8599 128.9434 129.0910 129.2000 129.3107 129.5432 129.6852 129.7405 129.8257 129.9546 130.0824 130.2285 130.3108 130.4514 130.5688 130.6524 130.7438 130.8788 131.0810 131.2039 131.3627 131.6037 131.6506 131.8218 132.0041 132.0339 132.1561 132.2133 132.3247 132.5530 132.6408 132.6448 132.7093 132.9578 133.0770 133.2692 133.2987 133.3227 133.4477 133.6716 133.7327 133.7904 133.9415 134.0226 134.2065 134.2923 134.4419 134.5053 134.5729 134.9270 134.9605 135.1248 135.1516 135.3697 135.6403 135.8672 135.9519 136.2540 136.4466 136.6136 136.6761 136.7657 136.8303 137.1177 137.1910 137.2512 137.4230 137.5972 137.6843 137.8502 138.0406 138.0739 138.3949 138.4715 138.6995 138.7112 138.8332 139.0136 139.0936 139.2475 139.2721 139.5608 139.7298 139.8162 139.9807 140.0570 140.1521 140.2353 140.2522 140.5782 140.6523 140.6972 140.8856 141.0654 141.1656 141.4037 141.7138 141.8182 141.9641 142.0014 142.0705 142.2010 142.3561 142.4442 142.6167 142.7299 142.9591 143.0281 143.2050 143.2256 143.2937 143.4015 143.5166 143.5921 143.7910 144.0919 144.1278 144.2219 144.2840 144.4262 144.5320 144.6401 144.7153 144.7500 144.9512 145.1574 145.2360 145.4625 145.6028 145.8003 145.8432 146.1592 146.2865 146.5024 146.5298 146.5579 146.9804 147.0324 147.3327 147.4429 147.5760 147.6964 147.7849 147.9870 148.0013 148.2395 148.4213 148.4780 148.6950 148.9035 149.0385 149.2455 149.3332 149.7361 149.7613 150.3055 150.3562 150.6667 150.7127 150.7974 150.9318 151.1275 151.2744 151.4627 151.5545 151.7569 151.9112 152.0294 152.4353 152.5528 152.6322 152.8087 153.0416 153.1325 153.3285 153.4065 153.5214 154.1172 154.3710 154.4377 154.5459 154.7742 154.8836 154.9403 155.2538 155.3264 155.4343 155.5738 155.7508 155.8359 155.9134 156.0156 156.1475 156.2270 156.3769 156.5711 156.6727 156.7417 156.8973 157.0287 157.2490 157.3587 157.3663 157.4512 157.6407 157.7265 157.9955 158.0706 158.1964 158.3087 158.3922 158.5258 158.7048 158.7493 158.8909 159.0762 159.1683 159.2487 159.5706 159.6821 160.0045 160.2955 160.5385 160.5995 160.7922 160.8758 161.0497 161.0887 161.2098 161.4844 161.6263 161.8889 162.2419 162.7078 162.9284 162.9580 163.6984 163.7384 163.8229 163.9009 164.0033 164.5306 164.6706 164.7161 165.1546 165.2460 165.5989 165.7159 166.2199 166.5738 166.8947 167.1977 167.5219 167.5900 167.6332 167.9794 168.1945 168.4281 168.6754 169.2403 169.5890 169.7642 169.8865 170.2859 170.7148 170.8900 171.0487 171.1593 171.4536 171.9566 172.7051 173.1751 173.4795 174.1840 174.5905 175.0839 175.5027 176.0004 176.4025 176.9431 177.2253 177.3248 177.5788 177.9924 178.2138 179.2402 179.5189 179.6049 179.7760 180.0706 180.1262 180.3213 180.4313 181.0537 181.0848 181.3124 182.9864 183.4811 183.9411 184.1601 184.4382 184.4923 184.6416 184.9222 184.9949 185.1691 185.3987 185.5027 185.7711 186.0165 186.1379 186.2603 186.5043 186.6412 186.9185 187.0044 187.2246 187.4748 187.4990 187.6446 187.7944 188.1341 188.1497 188.3069 188.4021 188.6484 188.7909 188.8337 189.0860 189.2837 189.4162 190.1283 190.3012 191.3001 191.3254 191.6124 192.0414 192.3612 192.4781 192.7060 193.0702 193.7501 194.4534 194.4695 194.7364 195.1427 195.4793 195.9461 196.3530 196.8069 196.9131 196.9550 197.4356 197.7906 198.6658 199.4893 203.4187 203.5316 203.9261 204.1262 204.2006 204.4836 204.6567 204.8827 205.5258 205.9424 206.1202 206.5297 206.8990 207.5913 207.7212 207.8963 208.6565 209.1411 209.3173 209.4346 210.5137 211.1623 625.5289 630.2887 632.3192 632.7465 633.0022 633.9689 634.5731 635.1686 635.4590 636.0157 636.1456 636.7612 637.4792 637.7420 638.0695 639.2702 639.3150 641.3060 643.0878 646.4397 648.0244 890.6221 891.7118 892.6350 896.4316 897.8809 903.0818 911.1275 1198.9107 1201.8542 1205.5176 1206.2799 1207.8866 1208.1403 1208.7718 1211.2549 1214.5491 1216.3617 1218.5760 1221.4471</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="80">O O O O O O O O O O O O N N N N N N N 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 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="80">-0.349011 -0.381225 -0.382691 -0.404932 -0.432181 -0.446887 -0.444122 -0.419880 -0.449582 -0.428654 -0.403132 -0.442296 -0.162670 -0.529459 -0.339094 -0.243519 -0.292222 -0.312146 -0.300876 0.057365 0.062770 0.340103 0.209189 0.033552 0.071136 0.124548 0.110936 0.125235 0.114130 0.256405 0.076651 0.086417 0.133462 0.105639 -0.304060 0.187459 0.038297 0.413208 -0.187942 0.314805 0.099044 0.106068 0.108037 0.119918 0.091154 0.093635 0.095426 0.094291 0.082255 0.137153 0.088626 0.085894 0.093010 0.059707 0.108322 0.087483 0.101229 0.121531 0.241724 0.250973 0.137853 0.235809 0.222661 0.096267 0.106164 0.238094 0.243666 0.108329 0.078191 0.096877 0.245042 0.193640 0.204731 0.234566 0.200733 0.190095 0.168963 0.176848 0.174231 0.177034</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="80">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="80">O O O O O O O O O O O O N N N N N N N 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 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="80">8.3490 8.3812 8.3827 8.4049 8.4322 8.4469 8.4441 8.4199 8.4496 8.4287 8.4031 8.4423 7.1627 7.5295 7.3391 7.2435 7.2922 7.3121 7.3009 5.9426 5.9372 5.6599 5.7908 5.9664 5.9289 5.8755 5.8891 5.8748 5.8859 5.7436 5.9233 5.9136 5.8665 5.8944 6.3041 5.8125 5.9617 5.5868 6.1879 5.6852 0.9010 0.8939 0.8920 0.8801 0.9088 0.9064 0.9046 0.9057 0.9177 0.8628 0.9114 0.9141 0.9070 0.9403 0.8917 0.9125 0.8988 0.8785 0.7583 0.7490 0.8621 0.7642 0.7773 0.9037 0.8938 0.7619 0.7563 0.8917 0.9218 0.9031 0.7550 0.8064 0.7953 0.7654 0.7993 0.8099 0.8310 0.8232 0.8258 0.8230</array>
                     <array dataType="xsd:double" dictRef="o:za" size="80">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 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 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 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="80">-0.3490 -0.3812 -0.3827 -0.4049 -0.4322 -0.4469 -0.4441 -0.4199 -0.4496 -0.4287 -0.4031 -0.4423 -0.1627 -0.5295 -0.3391 -0.2435 -0.2922 -0.3121 -0.3009 0.0574 0.0628 0.3401 0.2092 0.0336 0.0711 0.1245 0.1109 0.1252 0.1141 0.2564 0.0767 0.0864 0.1335 0.1056 -0.3041 0.1875 0.0383 0.4132 -0.1879 0.3148 0.0990 0.1061 0.1080 0.1199 0.0912 0.0936 0.0954 0.0943 0.0823 0.1372 0.0886 0.0859 0.0930 0.0597 0.1083 0.0875 0.1012 0.1215 0.2417 0.2510 0.1379 0.2358 0.2227 0.0963 0.1062 0.2381 0.2437 0.1083 0.0782 0.0969 0.2450 0.1936 0.2047 0.2346 0.2007 0.1901 0.1690 0.1768 0.1742 0.1770</array>
                     <array dataType="xsd:double" dictRef="o:va" size="80">1.9950 1.9591 1.9923 2.0137 2.0263 1.9839 1.9958 2.0066 1.9826 2.0105 2.0637 1.9691 3.2842 2.8840 2.9635 3.2942 3.2952 3.1640 3.1259 3.9546 3.9169 3.7077 4.0594 3.8411 4.0212 4.0292 3.9276 3.8944 3.7664 4.0014 3.8839 4.0087 3.8190 3.8573 3.9893 3.9617 3.8376 4.2090 3.9515 4.3332 1.0536 1.0206 1.0281 1.0282 1.0220 1.0316 1.0285 1.0294 1.0431 0.9758 1.0302 1.0363 1.0191 1.0391 1.0025 1.0157 1.0018 1.0052 1.0076 1.0224 1.0332 1.0309 1.0236 1.0065 0.9992 1.0276 0.9980 0.9944 0.9938 0.9951 1.0311 1.0032 1.0220 1.0431 1.0003 1.0248 1.0149 1.0080 1.0214 1.0145</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="80">1.9950 1.9591 1.9923 2.0137 2.0263 1.9839 1.9958 2.0066 1.9826 2.0105 2.0637 1.9691 3.2842 2.8840 2.9635 3.2942 3.2952 3.1640 3.1259 3.9546 3.9169 3.7077 4.0594 3.8411 4.0212 4.0292 3.9276 3.8944 3.7664 4.0014 3.8839 4.0087 3.8190 3.8573 3.9893 3.9617 3.8376 4.2090 3.9515 4.3332 1.0536 1.0206 1.0281 1.0282 1.0220 1.0316 1.0285 1.0294 1.0431 0.9758 1.0302 1.0363 1.0191 1.0391 1.0025 1.0157 1.0018 1.0052 1.0076 1.0224 1.0332 1.0309 1.0236 1.0065 0.9992 1.0276 0.9980 0.9944 0.9938 0.9951 1.0311 1.0032 1.0220 1.0431 1.0003 1.0248 1.0149 1.0080 1.0214 1.0145</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="80">0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 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="83">0.9700 0.9953 0.9884 0.8788 0.9425 0.9241 0.9920 0.9282 0.9469 0.9640 1.0446 0.9395 1.0106 0.9447 1.0083 0.9642 1.0436 0.9422 0.9648 0.9665 1.9952 0.8873 0.9374 0.1125 0.8767 1.3561 0.9526 0.9402 1.7951 0.9374 0.9557 0.9871 1.3192 0.9573 0.9407 1.3781 0.8941 0.9537 1.1929 0.9571 0.9690 1.1959 0.9659 0.9622 0.9701 0.9389 1.0071 0.9567 0.9248 0.9886 0.9749 0.8431 0.9779 0.9360 0.9858 0.9347 1.0236 0.9302 1.0292 0.9464 0.9954 0.9140 1.0027 0.9943 0.9555 0.9298 0.9507 0.9937 0.9423 1.0116 0.9047 1.0175 0.9403 0.9892 0.9973 0.9917 0.9775 1.0049 1.0189 0.9625 0.9860 0.9829 0.9872</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="83">0 20 0 22 1 22 1 26 2 19 2 29 3 29 3 33 4 21 4 58 5 24 5 59 6 25 6 61 7 27 7 62 8 31 8 65 9 32 9 66 10 35 11 36 11 70 11 73 12 23 12 37 12 79 13 28 13 39 14 30 14 38 14 60 15 37 15 71 15 72 16 37 16 73 16 74 17 39 17 75 17 76 18 39 18 77 18 78 19 21 19 22 19 40 20 23 20 24 20 41 21 26 21 35 22 42 23 25 23 43 24 27 24 44 25 28 25 45 26 34 26 46 27 28 27 47 28 48 29 30 29 49 30 31 30 50 31 32 31 51 32 33 32 52 33 36 33 53 34 54 34 55 34 56 35 57 36 63 36 64 38 67 38 68 38 69</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.052877078</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2110.550455365894</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-4.54212 7.39509 2.85297 1.06934 -0.44398 0.62536 -2.49729 3.33032 0.83303</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.03718</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.71990</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
