<?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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O O O O O O O O N N N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="59">1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.847301"
                        y3="2.423021"
                        z3="0.51628"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.135033"
                        y3="4.787463"
                        z3="-1.384219"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.572632"
                        y3="3.89308"
                        z3="-1.086094"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.148905"
                        y3="-0.84288"
                        z3="-1.330756"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.28395"
                        y3="0.503776"
                        z3="-2.364452"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.895677"
                        y3="1.998329"
                        z3="0.660654"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.368186"
                        y3="1.565396"
                        z3="-1.777359"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.270214"
                        y3="-0.913669"
                        z3="1.311178"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.466803"
                        y3="-1.345283"
                        z3="1.74969"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.445111"
                        y3="-2.432264"
                        z3="1.465436"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.202847"
                        y3="-2.040608"
                        z3="1.042963"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.48358"
                        y3="-3.956799"
                        z3="0.499918"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-2.101354"
                        y3="-3.743937"
                        z3="-1.714736"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.788795"
                        y3="1.160282"
                        z3="0.811057"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-1.632373"
                        y3="1.209614"
                        z3="-0.369839"/>
                  <atom elementType="N"
                        id="a16"
                        x3="4.621196"
                        y3="-0.206105"
                        z3="1.107264"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-5.116495"
                        y3="1.604688"
                        z3="0.449739"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-0.740139"
                        y3="-4.984498"
                        z3="-0.390029"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.207898"
                        y3="2.728617"
                        z3="-0.729229"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.278134"
                        y3="3.399389"
                        z3="-1.585807"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.603812"
                        y3="2.88669"
                        z3="-1.005362"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.229455"
                        y3="2.486975"
                        z3="0.440854"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.56229"
                        y3="1.525023"
                        z3="-1.28781"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.275081"
                        y3="0.282882"
                        z3="-1.681766"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.990933"
                        y3="0.074351"
                        z3="1.012835"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.149987"
                        y3="1.048997"
                        z3="0.847429"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.935086"
                        y3="1.237304"
                        z3="-0.678663"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.885367"
                        y3="0.837069"
                        z3="0.448438"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.284457"
                        y3="-0.649816"
                        z3="0.344011"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.457238"
                        y3="-1.170937"
                        z3="1.209681"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.112597"
                        y3="-1.603543"
                        z3="0.522799"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.883646"
                        y3="-1.36693"
                        z3="1.272822"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.541137"
                        y3="-2.361757"
                        z3="1.31307"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-3.58566"
                        y3="-3.049751"
                        z3="0.444155"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.791412"
                        y3="-4.179355"
                        z3="-0.624037"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.555643"
                        y3="3.479894"
                        z3="-0.509616"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.185644"
                        y3="3.141549"
                        z3="-2.644933"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.906457"
                        y3="1.99304"
                        z3="-1.555114"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.608346"
                        y3="3.212206"
                        z3="1.167338"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.028265"
                        y3="1.879877"
                        z3="-2.212075"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.37699"
                        y3="0.860983"
                        z3="0.542625"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.93368"
                        y3="5.223523"
                        z3="-1.7016"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.38554"
                        y3="3.540959"
                        z3="-0.702996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.933316"
                        y3="0.273693"
                        z3="1.018607"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.399369"
                        y3="0.994382"
                        z3="1.414012"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.679941"
                        y3="-0.816594"
                        z3="-0.671765"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.630826"
                        y3="-0.297211"
                        z3="1.138751"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.436835"
                        y3="-1.421754"
                        z3="-0.319738"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.957588"
                        y3="2.533328"
                        z3="0.81836"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.4580"
                        y3="1.716932"
                        z3="-0.49846"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.581445"
                        y3="-2.789195"
                        z3="2.318373"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.906638"
                        y3="-3.141453"
                        z3="0.632377"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.197367"
                        y3="-3.304204"
                        z3="1.309126"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.183355"
                        y3="-3.217726"
                        z3="-0.454382"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.803163"
                        y3="-0.101022"
                        z3="1.343006"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-1.542697"
                        y3="-1.630138"
                        z3="1.67815"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.125985"
                        y3="-1.672066"
                        z3="0.13218"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.431827"
                        y3="-5.168671"
                        z3="0.550705"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.067884"
                        y3="-5.115026"
                        z3="-1.127293"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
               </bondArray>
               <formula concise="C17H24N5O13">
                  <atomArray count="17 24 5 13" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">482.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,20-21,23-27H,2-3,18-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/E:(30,31)/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:59nOOOO1O1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:.8473,2.423,.5163;1.135,4.7875,-1.3842;3.5726,3.8931,-1.0861;-.1489,-.8429,-1.3308;1.2839,.5038,-2.3645;4.8957,1.9983,.6607;-3.3682,1.5654,-1.7774;-5.2702,-.9137,1.3112;-2.4668,-1.3453,1.7497;4.4451,-2.4323,1.4654;.2028,-2.0406,1.043;-2.4836,-3.9568,.4999;-2.1014,-3.7439,-1.7147;2.7888,1.1603,.8111;-1.6324,1.2096,-.3698;4.6212,-.2061,1.1073;-5.1165,1.6047,.4497;-.7401,-4.9845,-.39;.2079,2.7286,-.7292;1.2781,3.3994,-1.5858;2.6038,2.8867,-1.0054;2.2295,2.487,.4409;-.5623,1.525,-1.2878;.2751,.2829,-1.6818;1.9909,.0744,1.0128;4.15,1.049,.8474;-2.9351,1.2373,-.6787;-3.8854,.8371,.4484;-4.2845,-.6498,.344;2.4572,-1.1709,1.2097;-3.1126,-1.6035,.5228;3.8836,-1.3669,1.2728;1.5411,-2.3618,1.3131;-3.5857,-3.0498,.4442;-1.7914,-4.1794,-.624;-.5556,3.4799,-.5096;1.1856,3.1415,-2.6449;2.9065,1.993,-1.5551;2.6083,3.2122,1.1673;-1.0283,1.8799,-2.2121;-1.377,.861,.5426;1.9337,5.2235,-1.7016;4.3855,3.541,-.703;.9333,.2737,1.0186;-3.3994,.9944,1.414;-4.6799,-.8166,-.6718;5.6308,-.2972,1.1388;-2.4368,-1.4218,-.3197;-4.9576,2.5333,.8184;-5.458,1.7169,-.4985;1.5814,-2.7892,2.3184;1.9066,-3.1415,.6324;-4.1974,-3.3042,1.3091;-4.1834,-3.2177,-.4544;-5.8032,-.101,1.343;-1.5427,-1.6301,1.6782;.126,-1.6721,.1322;-.4318,-5.1687,.5507;-.0679,-5.115,-1.1273;</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">1979</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">266</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1421</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4340.8661790164 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">1.480e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.766 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.792 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.664 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="0.84730051"
                                 y3="2.42302087"
                                 z3="0.51627989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.13503295"
                                 y3="4.78746326"
                                 z3="-1.38421935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.57263176"
                                 y3="3.89307951"
                                 z3="-1.08609369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.14890459"
                                 y3="-0.84287958"
                                 z3="-1.33075605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.28394988"
                                 y3="0.50377623"
                                 z3="-2.36445199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.89567714"
                                 y3="1.99832939"
                                 z3="0.66065437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.36818627"
                                 y3="1.56539608"
                                 z3="-1.77735918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.27021409"
                                 y3="-0.91366907"
                                 z3="1.31117818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.46680263"
                                 y3="-1.34528285"
                                 z3="1.74968982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.44511127"
                                 y3="-2.4322638"
                                 z3="1.46543578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.20284684"
                                 y3="-2.04060764"
                                 z3="1.04296295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-2.48358015"
                                 y3="-3.95679853"
                                 z3="0.49991827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-2.10135388"
                                 y3="-3.74393683"
                                 z3="-1.71473572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.78879492"
                                 y3="1.16028249"
                                 z3="0.81105689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="-1.63237271"
                                 y3="1.20961424"
                                 z3="-0.36983934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="4.62119568"
                                 y3="-0.20610496"
                                 z3="1.10726449">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-5.116495"
                                 y3="1.60468838"
                                 z3="0.44973872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-0.74013881"
                                 y3="-4.98449825"
                                 z3="-0.3900287">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.20789769"
                                 y3="2.72861727"
                                 z3="-0.72922872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.27813387"
                                 y3="3.39938872"
                                 z3="-1.58580746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.60381189"
                                 y3="2.88669046"
                                 z3="-1.00536177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.22945487"
                                 y3="2.48697514"
                                 z3="0.4408544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.56229035"
                                 y3="1.52502305"
                                 z3="-1.28781019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.27508052"
                                 y3="0.28288151"
                                 z3="-1.68176625">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.99093258"
                                 y3="0.07435103"
                                 z3="1.01283493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.1499867"
                                 y3="1.04899716"
                                 z3="0.84742884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.93508588"
                                 y3="1.23730387"
                                 z3="-0.67866257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.88536691"
                                 y3="0.83706912"
                                 z3="0.4484382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.2844573"
                                 y3="-0.64981598"
                                 z3="0.34401139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.45723838"
                                 y3="-1.17093748"
                                 z3="1.20968098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.11259652"
                                 y3="-1.60354258"
                                 z3="0.52279918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.88364597"
                                 y3="-1.36693043"
                                 z3="1.27282227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.54113685"
                                 y3="-2.36175656"
                                 z3="1.31306979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-3.58566002"
                                 y3="-3.04975136"
                                 z3="0.44415501">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.79141202"
                                 y3="-4.17935549"
                                 z3="-0.62403729">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.55564263"
                                 y3="3.4798939"
                                 z3="-0.50961619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.18564417"
                                 y3="3.14154883"
                                 z3="-2.64493327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.90645689"
                                 y3="1.99304011"
                                 z3="-1.55511374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.60834628"
                                 y3="3.21220578"
                                 z3="1.16733828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.02826522"
                                 y3="1.87987731"
                                 z3="-2.21207535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.37699031"
                                 y3="0.86098333"
                                 z3="0.54262453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.93367987"
                                 y3="5.22352336"
                                 z3="-1.70160017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.38553998"
                                 y3="3.54095894"
                                 z3="-0.70299583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.9333156"
                                 y3="0.27369313"
                                 z3="1.01860692">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.39936896"
                                 y3="0.9943818"
                                 z3="1.41401229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.6799413"
                                 y3="-0.81659379"
                                 z3="-0.67176528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.63082578"
                                 y3="-0.29721117"
                                 z3="1.13875109">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.43683523"
                                 y3="-1.42175426"
                                 z3="-0.31973838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.95758838"
                                 y3="2.53332792"
                                 z3="0.81835961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.45800011"
                                 y3="1.71693233"
                                 z3="-0.4984596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.5814447"
                                 y3="-2.78919475"
                                 z3="2.31837333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.90663772"
                                 y3="-3.14145308"
                                 z3="0.63237698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.19736674"
                                 y3="-3.30420377"
                                 z3="1.30912612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.18335482"
                                 y3="-3.21772562"
                                 z3="-0.45438201">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.80316255"
                                 y3="-0.10102196"
                                 z3="1.34300563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-1.54269683"
                                 y3="-1.63013832"
                                 z3="1.67814992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.12598462"
                                 y3="-1.67206632"
                                 z3="0.13217955">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.43182665"
                                 y3="-5.16867125"
                                 z3="0.55070523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-0.0678842"
                                 y3="-5.1150264"
                                 z3="-1.12729348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a55" order="S"/>
                           <bond atomRefs2="a9 a56" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a57" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a49" order="S"/>
                           <bond atomRefs2="a17 a50" order="S"/>
                           <bond atomRefs2="a18 a59" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a58" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a30" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a34" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a34 a54" order="S"/>
                           <bond atomRefs2="a34 a53" order="S"/>
                        </bondArray>
                        <formula concise="C17H24N5O13">
                           <atomArray count="17 24 5 13" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">482.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H24N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,20-21,23-27H,2-3,18-19H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/E:(30,31)/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:59nOOOO1O1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:.8473,2.423,.5163;1.135,4.7875,-1.3842;3.5726,3.8931,-1.0861;-.1489,-.8429,-1.3308;1.2839,.5038,-2.3645;4.8957,1.9983,.6607;-3.3682,1.5654,-1.7774;-5.2702,-.9137,1.3112;-2.4668,-1.3453,1.7497;4.4451,-2.4323,1.4654;.2028,-2.0406,1.043;-2.4836,-3.9568,.4999;-2.1014,-3.7439,-1.7147;2.7888,1.1603,.8111;-1.6324,1.2096,-.3698;4.6212,-.2061,1.1073;-5.1165,1.6047,.4497;-.7401,-4.9845,-.39;.2079,2.7286,-.7292;1.2781,3.3994,-1.5858;2.6038,2.8867,-1.0054;2.2295,2.487,.4409;-.5623,1.525,-1.2878;.2751,.2829,-1.6818;1.9909,.0744,1.0128;4.15,1.049,.8474;-2.9351,1.2373,-.6787;-3.8854,.8371,.4484;-4.2845,-.6498,.344;2.4572,-1.1709,1.2097;-3.1126,-1.6035,.5228;3.8836,-1.3669,1.2728;1.5411,-2.3618,1.3131;-3.5857,-3.0498,.4442;-1.7914,-4.1794,-.624;-.5556,3.4799,-.5096;1.1856,3.1415,-2.6449;2.9065,1.993,-1.5551;2.6083,3.2122,1.1673;-1.0283,1.8799,-2.2121;-1.377,.861,.5426;1.9337,5.2235,-1.7016;4.3855,3.541,-.703;.9333,.2737,1.0186;-3.3994,.9944,1.414;-4.6799,-.8166,-.6718;5.6308,-.2972,1.1388;-2.4368,-1.4218,-.3197;-4.9576,2.5333,.8184;-5.458,1.7169,-.4985;1.5814,-2.7892,2.3184;1.9066,-3.1415,.6324;-4.1974,-3.3042,1.3091;-4.1834,-3.2177,-.4544;-5.8032,-.101,1.343;-1.5427,-1.6301,1.6781;.126,-1.6721,.1322;-.4318,-5.1687,.5507;-.0679,-5.115,-1.1273;</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 "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        z3="-1.384219"/>
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                        x3="3.572632"
                        y3="3.89308"
                        z3="-1.086094"/>
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                        y3="-0.84288"
                        z3="-1.330756"/>
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                        id="a5"
                        x3="1.28395"
                        y3="0.503776"
                        z3="-2.364452"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.895677"
                        y3="1.998329"
                        z3="0.660654"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.368186"
                        y3="1.565396"
                        z3="-1.777359"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.270214"
                        y3="-0.913669"
                        z3="1.311178"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.466803"
                        y3="-1.345283"
                        z3="1.74969"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.445111"
                        y3="-2.432264"
                        z3="1.465436"/>
                  <atom elementType="O"
                        id="a11"
                        x3="0.202847"
                        y3="-2.040608"
                        z3="1.042963"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-2.48358"
                        y3="-3.956799"
                        z3="0.499918"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-2.101354"
                        y3="-3.743937"
                        z3="-1.714736"/>
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                        id="a14"
                        x3="2.788795"
                        y3="1.160282"
                        z3="0.811057"/>
                  <atom elementType="N"
                        id="a15"
                        x3="-1.632373"
                        y3="1.209614"
                        z3="-0.369839"/>
                  <atom elementType="N"
                        id="a16"
                        x3="4.621196"
                        y3="-0.206105"
                        z3="1.107264"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-5.116495"
                        y3="1.604688"
                        z3="0.449739"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-0.740139"
                        y3="-4.984498"
                        z3="-0.390029"/>
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                        id="a19"
                        x3="0.207898"
                        y3="2.728617"
                        z3="-0.729229"/>
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                        id="a20"
                        x3="1.278134"
                        y3="3.399389"
                        z3="-1.585807"/>
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                        id="a21"
                        x3="2.603812"
                        y3="2.88669"
                        z3="-1.005362"/>
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                        id="a22"
                        x3="2.229455"
                        y3="2.486975"
                        z3="0.440854"/>
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                        id="a23"
                        x3="-0.56229"
                        y3="1.525023"
                        z3="-1.28781"/>
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                        id="a24"
                        x3="0.275081"
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                        z3="-1.681766"/>
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                        id="a25"
                        x3="1.990933"
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                        id="a26"
                        x3="4.149987"
                        y3="1.048997"
                        z3="0.847429"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.935086"
                        y3="1.237304"
                        z3="-0.678663"/>
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                        id="a28"
                        x3="-3.885367"
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                        z3="0.448438"/>
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                        id="a29"
                        x3="-4.284457"
                        y3="-0.649816"
                        z3="0.344011"/>
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                        id="a30"
                        x3="2.457238"
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                        x3="-3.112597"
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                        id="a32"
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                        x3="1.541137"
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                        id="a34"
                        x3="-3.58566"
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                        z3="-0.624037"/>
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                        x3="-0.555643"
                        y3="3.479894"
                        z3="-0.509616"/>
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                        id="a37"
                        x3="1.185644"
                        y3="3.141549"
                        z3="-2.644933"/>
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                        id="a38"
                        x3="2.906457"
                        y3="1.99304"
                        z3="-1.555114"/>
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                        id="a39"
                        x3="2.608346"
                        y3="3.212206"
                        z3="1.167338"/>
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                        x3="-1.028265"
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                        z3="-2.212075"/>
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                        id="a41"
                        x3="-1.37699"
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                        id="a42"
                        x3="1.93368"
                        y3="5.223523"
                        z3="-1.7016"/>
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                        id="a43"
                        x3="4.38554"
                        y3="3.540959"
                        z3="-0.702996"/>
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                        id="a44"
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                        z3="1.018607"/>
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                        z3="1.414012"/>
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                        id="a51"
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                        id="a53"
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                        id="a57"
                        x3="0.125985"
                        y3="-1.672066"
                        z3="0.13218"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.431827"
                        y3="-5.168671"
                        z3="0.550705"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-0.067884"
                        y3="-5.115026"
                        z3="-1.127293"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a57" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a18 a59" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a58" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a54" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
               </bondArray>
               <formula concise="C17H24N5O13">
                  <atomArray count="17 24 5 13" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">482.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,20-21,23-27H,2-3,18-19H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/E:(30,31)/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:59nOOOO1O1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:.8473,2.423,.5163;1.135,4.7875,-1.3842;3.5726,3.8931,-1.0861;-.1489,-.8429,-1.3308;1.2839,.5038,-2.3645;4.8957,1.9983,.6607;-3.3682,1.5654,-1.7774;-5.2702,-.9137,1.3112;-2.4668,-1.3453,1.7497;4.4451,-2.4323,1.4654;.2028,-2.0406,1.043;-2.4836,-3.9568,.4999;-2.1014,-3.7439,-1.7147;2.7888,1.1603,.8111;-1.6324,1.2096,-.3698;4.6212,-.2061,1.1073;-5.1165,1.6047,.4497;-.7401,-4.9845,-.39;.2079,2.7286,-.7292;1.2781,3.3994,-1.5858;2.6038,2.8867,-1.0054;2.2295,2.487,.4409;-.5623,1.525,-1.2878;.2751,.2829,-1.6818;1.9909,.0744,1.0128;4.15,1.049,.8474;-2.9351,1.2373,-.6787;-3.8854,.8371,.4484;-4.2845,-.6498,.344;2.4572,-1.1709,1.2097;-3.1126,-1.6035,.5228;3.8836,-1.3669,1.2728;1.5411,-2.3618,1.3131;-3.5857,-3.0498,.4442;-1.7914,-4.1794,-.624;-.5556,3.4799,-.5096;1.1856,3.1415,-2.6449;2.9065,1.993,-1.5551;2.6083,3.2122,1.1673;-1.0283,1.8799,-2.2121;-1.377,.861,.5426;1.9337,5.2235,-1.7016;4.3855,3.541,-.703;.9333,.2737,1.0186;-3.3994,.9944,1.414;-4.6799,-.8166,-.6718;5.6308,-.2972,1.1388;-2.4368,-1.4218,-.3197;-4.9576,2.5333,.8184;-5.458,1.7169,-.4985;1.5814,-2.7892,2.3184;1.9066,-3.1415,.6324;-4.1974,-3.3042,1.3091;-4.1834,-3.2177,-.4544;-5.8032,-.101,1.343;-1.5427,-1.6301,1.6782;.126,-1.6721,.1322;-.4318,-5.1687,.5507;-.0679,-5.115,-1.1273;</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">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</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">1.6280 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">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</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">3352</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2977.6546</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1613.1400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1914.48900391</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4340.86617902</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6255.35518293</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11294.83740235</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5039.48221942</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.13949783</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3821.30913179</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1906.82012787</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00402181</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">133.000180444611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">133.000180444611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">266.000360889223</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-172.826162912701</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1421">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 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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 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96.4226 96.4957 96.5310 96.6165 96.7374 96.8933 96.9090 97.0548 97.0858 97.2196 97.3437 97.5932 97.6535 97.9258 97.9861 98.0505 98.1806 98.3984 98.5840 98.6801 98.7170 98.7833 98.8549 99.0766 99.3473 99.3785 99.4661 99.4920 99.6467 99.7338 99.8919 99.9810 100.1304 100.2586 100.3216 100.3767 100.5324 100.6664 100.8199 100.8694 101.2061 101.2607 101.2796 101.4094 101.4482 101.7262 101.8315 101.9647 102.1030 102.2490 102.3808 102.5624 102.7355 102.7916 103.0373 103.1238 103.3845 103.4864 103.5141 103.7343 103.9448 104.2037 104.3943 104.5288 104.6216 104.9283 104.9698 105.1096 105.1658 105.2426 105.4140 105.7096 105.7581 105.8451 106.0191 106.0819 106.2812 106.3895 106.5568 106.7160 106.9849 107.1563 107.2183 107.3764 107.6207 107.8229 107.9788 108.0473 108.1759 108.3677 108.5500 108.7277 108.8426 108.9032 108.9516 109.1017 109.1946 109.3877 109.5117 109.5829 110.0663 110.0747 110.1600 110.3434 110.5576 110.7038 110.8791 110.9514 110.9736 111.1336 111.3399 111.4403 111.5755 111.6981 111.8946 111.9445 112.0696 112.2555 112.3930 112.4741 112.5406 112.8117 112.8853 112.9641 113.0368 113.1885 113.3139 113.3977 113.4410 113.7534 113.9076 114.1076 114.1956 114.4446 114.4835 114.7039 114.8098 115.0106 115.2638 115.2998 115.4161 115.4981 115.6355 115.7831 116.1318 116.2280 116.3269 116.4541 116.5236 116.7428 116.8991 116.9997 117.1295 117.1959 117.4341 117.4738 117.7787 117.9232 118.0146 118.0629 118.1003 118.2244 118.2872 118.5342 118.7210 118.7642 118.8975 119.1303 119.2283 119.4582 119.6006 119.7531 119.9526 120.1048 120.2891 120.3323 120.7342 120.9709 121.0049 121.1405 121.4140 121.6671 121.8385 122.2986 122.3693 122.4740 122.6581 122.7131 123.1549 123.3585 123.7532 123.8939 123.9845 124.0272 124.1468 124.1847 124.4550 124.6186 124.7503 124.9372 125.0536 125.2242 125.4786 125.5200 125.6963 125.7969 125.8148 126.0328 126.4230 126.5629 126.7230 126.8171 127.0658 127.3823 127.4824 127.5909 127.7568 128.1571 128.3131 128.4528 128.6555 128.8533 129.1797 129.4539 129.9260 130.0688 130.2865 130.5520 130.7867 130.9281 131.1401 131.2912 131.4607 131.6241 131.6934 131.7568 131.9281 132.1711 132.2552 132.5251 132.7875 133.0361 133.1933 133.2801 133.5102 133.6599 133.8948 134.1508 134.3147 134.5445 134.7646 134.8997 135.1516 135.3348 135.4041 135.6387 135.8229 135.9583 136.4367 136.4960 136.7673 136.8030 137.1234 137.2269 137.4992 137.6241 137.8371 137.9864 138.0363 138.4518 138.4908 138.6576 138.7569 138.8716 139.0241 139.1749 139.4506 139.5590 139.6207 139.9275 140.2044 140.2371 140.3467 140.4400 140.7479 140.9078 141.0236 141.2650 141.4365 141.5202 141.7860 141.8336 142.0419 142.2568 142.5166 142.7546 142.8792 143.0048 143.1931 143.4466 143.7280 143.9388 144.0376 144.2539 144.3131 144.3714 144.5816 144.7520 144.9144 145.0711 145.2222 145.3257 145.4482 145.5593 145.6548 145.8846 146.1300 146.3740 146.5904 146.7054 147.0933 147.2608 147.5818 147.7668 147.8896 147.9873 148.6876 148.7883 149.0548 149.2060 149.4739 149.6485 149.8404 149.8582 150.1214 150.4329 150.6882 150.7391 150.7703 151.0098 151.7376 151.9459 152.0659 152.3884 152.5293 153.1263 153.2463 153.5621 153.6455 153.7173 153.8887 153.9348 154.4562 154.6077 154.8730 155.0227 155.2878 155.3454 155.6081 155.7892 156.0219 156.0941 156.2639 156.2987 156.4719 156.5330 156.6584 156.7586 156.8716 156.9843 157.2664 157.3330 157.4464 157.5036 157.7107 158.0244 158.5317 158.5979 158.6844 158.9736 159.8557 159.9956 160.2121 160.4652 160.7136 160.7376 160.7894 161.0725 161.3748 161.4545 161.6564 162.2605 162.5353 162.9316 163.1502 163.3394 163.5417 164.2942 164.6841 164.9152 164.9943 165.5358 165.7428 165.7990 166.3553 166.6785 166.7344 167.6253 167.8725 167.9920 168.5616 169.1147 169.2465 169.5801 169.9866 170.1090 170.6258 170.7007 170.7419 170.8770 171.4668 171.6934 171.9718 172.0158 172.2698 172.7066 173.3666 173.6980 173.9876 174.1930 174.5838 174.8712 176.6092 176.8714 177.1868 177.5488 177.6904 177.8349 178.0841 178.7692 179.0196 179.0896 179.4401 179.6693 179.7294 179.8169 180.1107 180.6166 180.7273 180.9894 181.1140 181.4084 181.5266 182.2213 182.4059 182.6648 183.0192 183.3876 184.3047 184.3667 184.5546 185.1169 185.4974 185.5585 185.7839 185.9597 186.0991 186.3889 186.6515 186.8284 186.9987 187.0666 187.1705 187.3437 187.4737 187.5948 188.4168 188.4715 188.6031 189.0928 189.1856 189.2988 189.4676 189.8513 189.9997 190.2426 190.7732 190.8955 191.3846 192.2255 192.2405 192.7955 192.9661 193.3093 194.0004 194.4632 195.2757 195.4024 195.7327 195.8847 196.3402 196.3834 196.4407 196.6615 197.3998 197.4734 198.0813 198.4932 199.0534 199.5420 199.9382 200.0807 200.4182 201.4219 201.9671 202.5729 203.5067 204.0351 204.0968 204.3870 205.3426 206.6994 206.9305 207.3935 207.5208 207.8070 209.2411 209.4903 210.7119 213.7170 629.1054 630.0296 632.4812 632.8443 633.5549 634.8692 635.5350 636.2436 638.1012 639.1025 639.2926 640.9605 644.4179 645.1642 646.9933 647.8620 652.4788 894.3243 895.5383 898.8289 906.2147 907.6102 1198.2263 1199.1424 1199.9890 1200.5923 1202.0858 1205.5473 1205.7552 1206.5866 1207.7574 1208.9711 1209.4210 1210.3593 1214.8591</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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O O O O O O O O N N N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="59">-0.373778 -0.420863 -0.427373 -0.579093 -0.556207 -0.523840 -0.534335 -0.449396 -0.465340 -0.487700 -0.463540 -0.315546 -0.510197 -0.048115 -0.178702 -0.122706 -0.390543 -0.286195 0.158364 0.155543 0.031826 0.149610 0.017998 0.314221 -0.023805 0.407771 0.226037 0.129375 0.141685 -0.096801 0.144067 0.281699 0.064554 -0.029345 0.455844 0.087600 0.096530 0.116102 0.121387 0.091467 0.175316 0.228842 0.246914 0.154972 0.093918 0.097216 0.183332 0.068757 0.142893 0.152010 0.097381 0.092147 0.111371 0.110039 0.228813 0.242662 0.269744 0.198060 0.197351</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O O O O O O O O O O O O N N N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="59">8.3738 8.4209 8.4274 8.5791 8.5562 8.5238 8.5343 8.4494 8.4653 8.4877 8.4635 8.3155 8.5102 7.0481 7.1787 7.1227 7.3905 7.2862 5.8416 5.8445 5.9682 5.8504 5.9820 5.6858 6.0238 5.5922 5.7740 5.8706 5.8583 6.0968 5.8559 5.7183 5.9354 6.0293 5.5442 0.9124 0.9035 0.8839 0.8786 0.9085 0.8247 0.7712 0.7531 0.8450 0.9061 0.9028 0.8167 0.9312 0.8571 0.8480 0.9026 0.9079 0.8886 0.8900 0.7712 0.7573 0.7303 0.8019 0.8026</array>
                     <array dataType="xsd:double" dictRef="o:za" size="59">8.0000 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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="59">-0.3738 -0.4209 -0.4274 -0.5791 -0.5562 -0.5238 -0.5343 -0.4494 -0.4653 -0.4877 -0.4635 -0.3155 -0.5102 -0.0481 -0.1787 -0.1227 -0.3905 -0.2862 0.1584 0.1555 0.0318 0.1496 0.0180 0.3142 -0.0238 0.4078 0.2260 0.1294 0.1417 -0.0968 0.1441 0.2817 0.0646 -0.0293 0.4558 0.0876 0.0965 0.1161 0.1214 0.0915 0.1753 0.2288 0.2469 0.1550 0.0939 0.0972 0.1833 0.0688 0.1429 0.1520 0.0974 0.0921 0.1114 0.1100 0.2288 0.2427 0.2697 0.1981 0.1974</array>
                     <array dataType="xsd:double" dictRef="o:va" size="59">2.0229 2.0147 2.0010 1.8450 1.9008 1.9830 1.9800 1.9868 1.9618 2.0457 1.9686 2.0651 1.9924 3.2356 3.2020 3.2158 3.0519 3.2089 3.8754 3.9686 3.9463 3.8648 3.6233 4.4913 4.0172 4.3202 4.2863 3.8987 3.8547 3.5059 3.7590 4.3702 3.9558 3.9586 4.4180 1.0324 1.0333 1.0439 1.0164 1.0593 1.0240 1.0221 1.0205 1.0209 1.0490 1.0108 1.0190 1.0415 1.0211 1.0343 0.9909 0.9895 1.0236 1.0200 1.0486 1.0595 1.0181 1.0049 1.0039</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="59">2.0229 2.0147 2.0010 1.8450 1.9008 1.9830 1.9800 1.9868 1.9618 2.0457 1.9686 2.0651 1.9924 3.2356 3.2020 3.2158 3.0519 3.2089 3.8754 3.9686 3.9463 3.8648 3.6233 4.4913 4.0172 4.3202 4.2863 3.8987 3.8547 3.5059 3.7590 4.3702 3.9558 3.9586 4.4180 1.0324 1.0333 1.0439 1.0164 1.0593 1.0240 1.0221 1.0205 1.0209 1.0490 1.0108 1.0190 1.0415 1.0211 1.0343 0.9909 0.9895 1.0236 1.0200 1.0486 1.0595 1.0181 1.0049 1.0039</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="59">-0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -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="62">0.9249 1.0486 1.0191 0.9652 1.0484 0.9541 1.6884 0.1181 1.8359 1.8385 1.8334 1.0017 0.9279 0.9466 0.9395 2.0210 0.9756 0.8618 0.8913 1.1584 1.8992 0.8431 1.1751 1.1734 0.8313 1.3040 0.9517 1.1999 1.1456 0.9232 0.9682 0.9971 0.9783 0.1008 1.2812 0.9568 0.9567 0.9432 0.9246 0.9795 0.9343 1.0500 0.8702 1.0610 0.9823 0.8819 0.9845 1.6199 0.9784 0.9670 0.9466 0.9897 0.9136 0.9822 1.0625 0.9542 0.9594 0.9543 0.9658 1.0009 0.9753 1.0333</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 18 0 21 1 19 1 41 2 20 2 42 3 23 3 56 4 23 5 25 6 26 7 28 7 54 8 30 8 55 9 31 10 32 10 56 11 33 11 34 12 34 13 21 13 24 13 25 14 22 14 26 14 40 15 25 15 31 15 46 16 27 16 48 16 49 16 54 17 34 17 57 17 58 18 19 18 22 18 35 19 20 19 36 20 21 20 37 21 38 22 23 22 39 24 29 24 43 26 27 27 28 27 44 28 30 28 45 29 31 29 32 30 33 30 47 32 50 32 51 33 52 33 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.042602869</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1914.531606781973</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-15.69056 16.56577 0.87521 -0.15805 1.52819 1.37014 2.03927 0.73394 2.77321</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.21465</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.17099</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
