<?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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C 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="53">1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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="-3.36661"
                        y3="1.159885"
                        z3="0.799888"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.088109"
                        y3="-2.12675"
                        z3="-0.7782"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.875678"
                        y3="-0.537205"
                        z3="2.210056"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.999116"
                        y3="-0.542701"
                        z3="0.9056"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.24265"
                        y3="-1.92612"
                        z3="0.596635"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.505412"
                        y3="-0.398703"
                        z3="-3.079903"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.347322"
                        y3="-0.987922"
                        z3="-0.091052"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.560333"
                        y3="0.197873"
                        z3="-3.096234"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.899975"
                        y3="-0.345426"
                        z3="-4.344243"/>
                  <atom elementType="N"
                        id="a10"
                        x3="3.122224"
                        y3="0.009192"
                        z3="-4.339569"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.520107"
                        y3="1.988989"
                        z3="1.101958"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.311474"
                        y3="3.203942"
                        z3="0.206845"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.813036"
                        y3="1.277194"
                        z3="0.722084"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.515262"
                        y3="2.415538"
                        z3="2.565098"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.165689"
                        y3="-0.013044"
                        z3="1.391233"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.377103"
                        y3="-1.730314"
                        z3="1.258886"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.487563"
                        y3="-2.994992"
                        z3="0.856568"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.550549"
                        y3="0.023112"
                        z3="-0.837908"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.759063"
                        y3="1.325733"
                        z3="-0.177976"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.790928"
                        y3="-3.168772"
                        z3="0.112249"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.860087"
                        y3="-2.630908"
                        z3="2.206649"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.546463"
                        y3="-0.061684"
                        z3="-2.309471"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.103452"
                        y3="-3.950205"
                        z3="1.787061"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.092662"
                        y3="-3.754204"
                        z3="2.455284"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.248973"
                        y3="1.530627"
                        z3="1.106206"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.43749"
                        y3="2.364945"
                        z3="-0.811472"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.418976"
                        y3="2.747393"
                        z3="1.740669"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.606372"
                        y3="3.581881"
                        z3="-0.168375"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.097764"
                        y3="3.778993"
                        z3="1.105187"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.14916"
                        y3="-0.75749"
                        z3="-2.744879"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.287357"
                        y3="2.922704"
                        z3="-0.846555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.379179"
                        y3="3.717883"
                        z3="0.444244"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.128209"
                        y3="3.9122"
                        z3="0.344752"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.025713"
                        y3="0.429552"
                        z3="1.368566"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.645976"
                        y3="1.976639"
                        z3="0.803167"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.777689"
                        y3="0.929063"
                        z3="-0.31123"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.297643"
                        y3="3.158516"
                        z3="2.725314"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.564305"
                        y3="2.878601"
                        z3="2.833643"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.701591"
                        y3="1.584935"
                        z3="3.241587"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.475644"
                        y3="0.011918"
                        z3="0.246074"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.604945"
                        y3="-3.303216"
                        z3="0.833182"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.749132"
                        y3="-4.068288"
                        z3="-0.50561"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.785949"
                        y3="-2.458102"
                        z3="2.728576"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.722111"
                        y3="-4.815935"
                        z3="1.984119"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.431671"
                        y3="-4.476178"
                        z3="3.186487"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.709285"
                        y3="0.732629"
                        z3="1.598351"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.85464"
                        y3="2.219928"
                        z3="-1.798486"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.012388"
                        y3="2.895152"
                        z3="2.732507"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.14117"
                        y3="4.377911"
                        z3="-0.669142"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.225522"
                        y3="4.732378"
                        z3="1.600651"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.033927"
                        y3="-0.797138"
                        z3="-1.666137"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.53723"
                        y3="-0.026864"
                        z3="-3.167222"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.078603"
                        y3="-1.740203"
                        z3="-3.150301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-3.3666,1.1599,.7999;2.0881,-2.1267,-.7782;-3.8757,-.5372,2.2101;-1.9991,-.5427,.9056;-.2427,-1.9261,.5966;1.5054,-.3987,-3.0799;2.3473,-.9879,-.0911;3.5603,.1979,-3.0962;1.9,-.3454,-4.3442;3.1222,.0092,-4.3396;-4.5201,1.989,1.102;-4.3115,3.2039,.2068;-5.813,1.2772,.7221;-4.5153,2.4155,2.5651;-3.1657,-.013,1.3912;-1.3771,-1.7303,1.2589;.4876,-2.995,.8566;2.5505,.0231,-.8379;2.7591,1.3257,-.178;1.7909,-3.1688,.1122;-1.8601,-2.6309,2.2066;2.5465,-.0617,-2.3095;.1035,-3.9502,1.7871;-1.0927,-3.7542,2.4553;2.249,1.5306,1.1062;3.4375,2.3649,-.8115;2.419,2.7474,1.7407;3.6064,3.5819,-.1684;3.0978,3.779,1.1052;.1492,-.7575,-2.7449;-4.2874,2.9227,-.8466;-3.3792,3.7179,.4442;-5.1282,3.9122,.3448;-6.0257,.4296,1.3686;-6.646,1.9766,.8032;-5.7777,.9291,-.3112;-5.2976,3.1585,2.7253;-3.5643,2.8786,2.8336;-4.7016,1.5849,3.2416;-1.4756,.0119,.2461;2.6049,-3.3032,.8332;1.7491,-4.0683,-.5056;-2.7859,-2.4581,2.7286;.7221,-4.8159,1.9841;-1.4317,-4.4762,3.1865;1.7093,.7326,1.5984;3.8546,2.2199,-1.7985;2.0124,2.8952,2.7325;4.1412,4.3779,-.6691;3.2255,4.7324,1.6007;.0339,-.7971,-1.6661;-.5372,-.0269,-3.1672;-.0786,-1.7402,-3.1503;</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">1723</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">216</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2900.6787526912 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">7.574e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.545 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">0.272 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.824 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="-3.36660997"
                                 y3="1.15988482"
                                 z3="0.79988791">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.08810866"
                                 y3="-2.12674956"
                                 z3="-0.77819968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.87567808"
                                 y3="-0.53720461"
                                 z3="2.21005586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.99911569"
                                 y3="-0.54270069"
                                 z3="0.90560027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.24265016"
                                 y3="-1.92612008"
                                 z3="0.59663535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.50541171"
                                 y3="-0.3987032"
                                 z3="-3.07990292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.34732223"
                                 y3="-0.98792177"
                                 z3="-0.09105195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.56033344"
                                 y3="0.19787288"
                                 z3="-3.09623402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.89997465"
                                 y3="-0.34542567"
                                 z3="-4.34424298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="3.12222425"
                                 y3="0.00919237"
                                 z3="-4.3395688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.5201068"
                                 y3="1.98898943"
                                 z3="1.10195768">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.31147418"
                                 y3="3.20394197"
                                 z3="0.20684505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.81303582"
                                 y3="1.27719355"
                                 z3="0.72208409">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.51526217"
                                 y3="2.4155377"
                                 z3="2.56509821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.16568886"
                                 y3="-0.01304375"
                                 z3="1.39123292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.37710307"
                                 y3="-1.73031391"
                                 z3="1.25888554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.48756303"
                                 y3="-2.99499248"
                                 z3="0.85656819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.55054871"
                                 y3="0.02311203"
                                 z3="-0.83790816">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.75906305"
                                 y3="1.32573328"
                                 z3="-0.17797581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.79092757"
                                 y3="-3.16877193"
                                 z3="0.11224905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.86008734"
                                 y3="-2.63090847"
                                 z3="2.20664871">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.54646315"
                                 y3="-0.06168371"
                                 z3="-2.30947097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.10345153"
                                 y3="-3.95020528"
                                 z3="1.78706069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.09266246"
                                 y3="-3.75420371"
                                 z3="2.4552843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.24897335"
                                 y3="1.53062739"
                                 z3="1.10620562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.43748951"
                                 y3="2.36494466"
                                 z3="-0.81147238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.41897615"
                                 y3="2.74739273"
                                 z3="1.74066884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.60637207"
                                 y3="3.58188127"
                                 z3="-0.16837538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.09776393"
                                 y3="3.77899301"
                                 z3="1.10518723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.14915959"
                                 y3="-0.75748987"
                                 z3="-2.74487944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.28735725"
                                 y3="2.92270353"
                                 z3="-0.84655519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.3791788"
                                 y3="3.71788264"
                                 z3="0.44424424">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.12820908"
                                 y3="3.91219987"
                                 z3="0.34475202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.02571282"
                                 y3="0.42955178"
                                 z3="1.36856619">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.64597595"
                                 y3="1.97663903"
                                 z3="0.80316733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.77768895"
                                 y3="0.92906301"
                                 z3="-0.3112302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.29764344"
                                 y3="3.15851622"
                                 z3="2.72531445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.56430499"
                                 y3="2.87860144"
                                 z3="2.83364347">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.70159112"
                                 y3="1.58493536"
                                 z3="3.24158659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.47564446"
                                 y3="0.01191754"
                                 z3="0.24607423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.60494532"
                                 y3="-3.30321611"
                                 z3="0.83318153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.74913246"
                                 y3="-4.06828792"
                                 z3="-0.50560979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.7859491"
                                 y3="-2.45810171"
                                 z3="2.72857644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.72211093"
                                 y3="-4.81593543"
                                 z3="1.98411854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.4316712"
                                 y3="-4.47617835"
                                 z3="3.18648661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.70928483"
                                 y3="0.73262871"
                                 z3="1.59835089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.85463979"
                                 y3="2.21992801"
                                 z3="-1.79848632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.01238766"
                                 y3="2.89515182"
                                 z3="2.732507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.14116965"
                                 y3="4.37791135"
                                 z3="-0.6691421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.22552179"
                                 y3="4.73237761"
                                 z3="1.60065064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.03392688"
                                 y3="-0.79713766"
                                 z3="-1.66613732">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.53723"
                                 y3="-0.02686413"
                                 z3="-3.16722158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.07860254"
                                 y3="-1.74020264"
                                 z3="-3.15030085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C20H23N7O3">
                           <atomArray count="20 23 7 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">386.2590999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-3.3666,1.1599,.7999;2.0881,-2.1267,-.7782;-3.8757,-.5372,2.2101;-1.9991,-.5427,.9056;-.2427,-1.9261,.5966;1.5054,-.3987,-3.0799;2.3473,-.9879,-.0911;3.5603,.1979,-3.0962;1.9,-.3454,-4.3442;3.1222,.0092,-4.3396;-4.5201,1.989,1.102;-4.3115,3.2039,.2068;-5.813,1.2772,.7221;-4.5153,2.4155,2.5651;-3.1657,-.013,1.3912;-1.3771,-1.7303,1.2589;.4876,-2.995,.8566;2.5505,.0231,-.8379;2.7591,1.3257,-.178;1.7909,-3.1688,.1122;-1.8601,-2.6309,2.2066;2.5465,-.0617,-2.3095;.1035,-3.9502,1.7871;-1.0927,-3.7542,2.4553;2.249,1.5306,1.1062;3.4375,2.3649,-.8115;2.419,2.7474,1.7407;3.6064,3.5819,-.1684;3.0978,3.779,1.1052;.1492,-.7575,-2.7449;-4.2874,2.9227,-.8466;-3.3792,3.7179,.4442;-5.1282,3.9122,.3448;-6.0257,.4296,1.3686;-6.646,1.9766,.8032;-5.7777,.9291,-.3112;-5.2976,3.1585,2.7253;-3.5643,2.8786,2.8336;-4.7016,1.5849,3.2416;-1.4756,.0119,.2461;2.6049,-3.3032,.8332;1.7491,-4.0683,-.5056;-2.7859,-2.4581,2.7286;.7221,-4.8159,1.9841;-1.4317,-4.4762,3.1865;1.7093,.7326,1.5984;3.8546,2.2199,-1.7985;2.0124,2.8952,2.7325;4.1412,4.3779,-.6691;3.2255,4.7324,1.6007;.0339,-.7971,-1.6661;-.5372,-.0269,-3.1672;-.0786,-1.7402,-3.1503;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="-3.36661"
                        y3="1.159885"
                        z3="0.799888"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.088109"
                        y3="-2.12675"
                        z3="-0.7782"/>
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                        id="a3"
                        x3="-3.875678"
                        y3="-0.537205"
                        z3="2.210056"/>
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                        id="a4"
                        x3="-1.999116"
                        y3="-0.542701"
                        z3="0.9056"/>
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                        id="a5"
                        x3="-0.24265"
                        y3="-1.92612"
                        z3="0.596635"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.505412"
                        y3="-0.398703"
                        z3="-3.079903"/>
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                        id="a7"
                        x3="2.347322"
                        y3="-0.987922"
                        z3="-0.091052"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.560333"
                        y3="0.197873"
                        z3="-3.096234"/>
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                        id="a9"
                        x3="1.899975"
                        y3="-0.345426"
                        z3="-4.344243"/>
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                        id="a10"
                        x3="3.122224"
                        y3="0.009192"
                        z3="-4.339569"/>
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                        id="a11"
                        x3="-4.520107"
                        y3="1.988989"
                        z3="1.101958"/>
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                        id="a12"
                        x3="-4.311474"
                        y3="3.203942"
                        z3="0.206845"/>
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                        id="a13"
                        x3="-5.813036"
                        y3="1.277194"
                        z3="0.722084"/>
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                        id="a14"
                        x3="-4.515262"
                        y3="2.415538"
                        z3="2.565098"/>
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                        id="a15"
                        x3="-3.165689"
                        y3="-0.013044"
                        z3="1.391233"/>
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                        id="a16"
                        x3="-1.377103"
                        y3="-1.730314"
                        z3="1.258886"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.487563"
                        y3="-2.994992"
                        z3="0.856568"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.550549"
                        y3="0.023112"
                        z3="-0.837908"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.759063"
                        y3="1.325733"
                        z3="-0.177976"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.790928"
                        y3="-3.168772"
                        z3="0.112249"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.860087"
                        y3="-2.630908"
                        z3="2.206649"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.546463"
                        y3="-0.061684"
                        z3="-2.309471"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.103452"
                        y3="-3.950205"
                        z3="1.787061"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.092662"
                        y3="-3.754204"
                        z3="2.455284"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.248973"
                        y3="1.530627"
                        z3="1.106206"/>
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                        id="a26"
                        x3="3.43749"
                        y3="2.364945"
                        z3="-0.811472"/>
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                        id="a27"
                        x3="2.418976"
                        y3="2.747393"
                        z3="1.740669"/>
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                        id="a28"
                        x3="3.606372"
                        y3="3.581881"
                        z3="-0.168375"/>
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                        id="a29"
                        x3="3.097764"
                        y3="3.778993"
                        z3="1.105187"/>
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                        id="a30"
                        x3="0.14916"
                        y3="-0.75749"
                        z3="-2.744879"/>
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                        id="a31"
                        x3="-4.287357"
                        y3="2.922704"
                        z3="-0.846555"/>
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                        id="a32"
                        x3="-3.379179"
                        y3="3.717883"
                        z3="0.444244"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.128209"
                        y3="3.9122"
                        z3="0.344752"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.025713"
                        y3="0.429552"
                        z3="1.368566"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.645976"
                        y3="1.976639"
                        z3="0.803167"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.777689"
                        y3="0.929063"
                        z3="-0.31123"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.297643"
                        y3="3.158516"
                        z3="2.725314"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.564305"
                        y3="2.878601"
                        z3="2.833643"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.701591"
                        y3="1.584935"
                        z3="3.241587"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.475644"
                        y3="0.011918"
                        z3="0.246074"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.604945"
                        y3="-3.303216"
                        z3="0.833182"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.749132"
                        y3="-4.068288"
                        z3="-0.50561"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.785949"
                        y3="-2.458102"
                        z3="2.728576"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.722111"
                        y3="-4.815935"
                        z3="1.984119"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.431671"
                        y3="-4.476178"
                        z3="3.186487"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.709285"
                        y3="0.732629"
                        z3="1.598351"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.85464"
                        y3="2.219928"
                        z3="-1.798486"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.012388"
                        y3="2.895152"
                        z3="2.732507"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.14117"
                        y3="4.377911"
                        z3="-0.669142"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.225522"
                        y3="4.732378"
                        z3="1.600651"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.033927"
                        y3="-0.797138"
                        z3="-1.666137"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.53723"
                        y3="-0.026864"
                        z3="-3.167222"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.078603"
                        y3="-1.740203"
                        z3="-3.150301"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C20H23N7O3">
                  <atomArray count="20 23 7 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">386.2590999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12,22H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-3.3666,1.1599,.7999;2.0881,-2.1267,-.7782;-3.8757,-.5372,2.2101;-1.9991,-.5427,.9056;-.2427,-1.9261,.5966;1.5054,-.3987,-3.0799;2.3473,-.9879,-.0911;3.5603,.1979,-3.0962;1.9,-.3454,-4.3442;3.1222,.0092,-4.3396;-4.5201,1.989,1.102;-4.3115,3.2039,.2068;-5.813,1.2772,.7221;-4.5153,2.4155,2.5651;-3.1657,-.013,1.3912;-1.3771,-1.7303,1.2589;.4876,-2.995,.8566;2.5505,.0231,-.8379;2.7591,1.3257,-.178;1.7909,-3.1688,.1122;-1.8601,-2.6309,2.2066;2.5465,-.0617,-2.3095;.1035,-3.9502,1.7871;-1.0927,-3.7542,2.4553;2.249,1.5306,1.1062;3.4375,2.3649,-.8115;2.419,2.7474,1.7407;3.6064,3.5819,-.1684;3.0978,3.779,1.1052;.1492,-.7575,-2.7449;-4.2874,2.9227,-.8466;-3.3792,3.7179,.4442;-5.1282,3.9122,.3448;-6.0257,.4296,1.3686;-6.646,1.9766,.8032;-5.7777,.9291,-.3112;-5.2976,3.1585,2.7253;-3.5643,2.8786,2.8336;-4.7016,1.5849,3.2416;-1.4756,.0119,.2461;2.6049,-3.3032,.8332;1.7491,-4.0683,-.5056;-2.7859,-2.4581,2.7286;.7221,-4.8159,1.9841;-1.4317,-4.4762,3.1865;1.7093,.7326,1.5984;3.8546,2.2199,-1.7985;2.0124,2.8952,2.7325;4.1412,4.3779,-.6691;3.2255,4.7324,1.6007;.0339,-.7971,-1.6661;-.5372,-.0269,-3.1672;-.0786,-1.7402,-3.1503;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1384.96935288</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2900.67875269</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4285.64810557</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7650.00128719</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3364.35318162</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2764.26694207</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1379.29758919</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00411207</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">108.000130318096</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">108.000130318096</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">216.000260636192</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-132.294370227109</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1252"
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-10.5221 -10.3996 -10.2789 -10.0768 -9.4818 -8.9393 -8.8255 0.3162 0.9623 1.2169 1.5402 1.9399 2.4679 2.6830 3.0682 3.1975 3.3684 3.4591 3.6087 3.7556 3.9419 3.9850 4.0820 4.2256 4.4430 4.4486 4.6761 4.7588 4.7861 4.9631 5.0193 5.1674 5.2449 5.3384 5.4410 5.5463 5.6541 5.8171 5.8490 5.9627 6.0365 6.1235 6.1366 6.1927 6.3406 6.4539 6.4804 6.5815 6.7603 6.8405 6.8969 6.9216 7.1916 7.3326 7.3860 7.5355 7.5770 7.7023 7.7702 7.8422 7.9847 8.0883 8.1865 8.2895 8.3918 8.6316 8.7045 8.8410 8.8845 9.0660 9.0988 9.1924 9.3629 9.4663 9.4905 9.6434 9.7241 9.8347 9.8919 9.9683 10.1017 10.1804 10.2835 10.3790 10.4326 10.5942 10.6725 10.7541 10.8164 10.9665 11.1428 11.2001 11.2400 11.2773 11.3988 11.4830 11.5876 11.6675 11.7681 11.8526 11.9538 12.0846 12.1184 12.1435 12.2327 12.4621 12.5183 12.5407 12.6112 12.7970 12.8878 12.9526 13.0445 13.1711 13.3028 13.3540 13.4522 13.5652 13.6209 13.6987 13.7444 13.7802 13.8861 13.9678 14.0393 14.1307 14.1872 14.2166 14.3221 14.3967 14.4272 14.5347 14.5563 14.6878 14.7747 14.8174 14.8886 14.9934 15.0341 15.1100 15.1810 15.2648 15.3173 15.4087 15.5052 15.6251 15.7834 15.8057 15.9741 16.0153 16.0888 16.1549 16.3398 16.5744 16.5919 16.7628 16.9991 17.2367 17.3415 17.3903 17.4769 17.5975 17.7019 17.8688 17.9284 18.1323 18.2928 18.3596 18.4576 18.6842 18.8578 18.9129 19.0063 19.0676 19.3282 19.4045 19.5202 19.6159 19.8002 19.8772 20.0022 20.0401 20.2279 20.3392 20.4386 20.5139 20.6760 20.7312 20.9256 20.9966 21.0806 21.1315 21.2736 21.2991 21.3895 21.6169 21.6704 21.8135 21.8514 22.0026 22.0736 22.1105 22.3116 22.4737 22.5924 22.7160 22.9346 23.0208 23.1849 23.2424 23.3475 23.3709 23.5687 23.6195 23.7686 23.8418 23.9747 24.1606 24.3219 24.5150 24.6623 24.7033 24.8683 24.9448 25.0250 25.1253 25.1511 25.2305 25.6311 25.7382 25.8907 25.9959 26.0551 26.4000 26.5716 26.6485 26.7700 26.7939 27.0492 27.2204 27.2929 27.3733 27.5356 27.5908 27.7785 27.8982 28.0210 28.3574 28.5241 28.5409 28.6089 28.6581 28.8345 29.0092 29.0282 29.1696 29.2217 29.4042 29.5083 29.5533 29.7201 29.7885 29.8347 30.0102 30.1776 30.2433 30.4776 30.5847 30.6964 30.8957 30.9048 31.0258 31.1645 31.2767 31.4251 31.5088 31.6652 31.8788 31.9878 32.0288 32.2038 32.2661 32.3805 32.4731 32.7691 32.8938 32.9474 33.1379 33.2041 33.3514 33.4987 33.5597 33.7205 33.9466 34.0278 34.1641 34.2283 34.2547 34.5195 34.6853 34.7451 34.8751 35.0219 35.4149 35.4566 35.4891 35.8592 35.9268 36.0419 36.2925 36.3234 36.6439 36.7834 36.9146 36.9679 37.1107 37.1443 37.3697 37.4758 37.6130 37.8346 37.8808 38.0246 38.1264 38.2529 38.3449 38.5391 38.5692 38.7549 38.8299 38.9215 39.0295 39.1503 39.2435 39.5050 39.6356 39.7209 39.8014 39.9577 40.0256 40.1414 40.3014 40.5081 40.6960 40.7790 40.8033 41.0485 41.2162 41.3257 41.4846 41.5231 41.7291 41.8381 41.8886 42.0227 42.2062 42.2682 42.3771 42.4687 42.6018 42.6902 42.7286 42.7682 42.9079 43.0093 43.1956 43.3526 43.4363 43.6644 43.7424 43.7566 43.8820 43.9806 44.0611 44.2012 44.2500 44.5246 44.6432 44.8333 44.9165 44.9969 45.1350 45.2645 45.3676 45.4813 45.7765 45.9357 46.0821 46.1161 46.3446 46.3485 46.4342 46.6167 46.7746 46.8116 47.1841 47.2075 47.3247 47.4642 47.5258 47.6739 47.7741 47.9792 48.1038 48.2964 48.3884 48.6431 48.7462 48.9301 49.0582 49.1130 49.1860 49.4931 49.6002 49.6402 49.9019 49.9772 50.0297 50.3116 50.4678 50.7279 50.7440 50.8835 50.9195 51.3648 51.5064 51.6790 51.8343 52.1107 52.2756 52.4554 52.5960 52.9813 53.3135 53.7598 54.2390 54.4289 54.5805 54.7917 55.0287 55.3563 55.4193 55.5214 55.9586 56.1364 56.5727 56.7133 56.7393 57.0052 57.2304 57.5300 57.5907 57.7174 57.8115 57.8769 58.0369 58.1029 58.1903 58.4201 58.7232 58.8237 59.1086 59.1860 59.2813 59.6140 59.6391 59.8558 59.9359 60.3916 60.6083 60.7476 61.1789 61.2667 61.3671 61.6841 61.7581 62.0210 62.3529 62.5460 62.6745 62.9372 63.3762 63.5587 63.6649 63.8332 64.2196 64.4225 64.6441 64.7929 64.9023 65.2614 65.3254 65.5710 65.7802 65.9650 66.2769 66.5910 66.9043 67.3176 67.3298 67.5134 67.8254 67.8701 67.9883 68.1781 68.2796 68.5375 68.5757 68.8790 69.0488 69.2107 69.4660 69.7381 70.4111 70.5488 70.6058 70.7247 70.8230 71.1245 71.3819 71.5557 71.7881 72.0789 72.3811 72.5671 72.6736 72.8080 72.9606 73.2190 73.4369 73.4612 73.6865 74.3602 74.4254 74.5401 74.5975 74.7425 75.2692 75.3606 75.5753 75.7297 75.8197 76.0765 76.1825 76.2902 76.4221 76.6352 76.8534 76.9448 77.1229 77.1580 77.3547 77.5998 77.6756 77.7980 77.9571 78.0850 78.2278 78.4343 78.6520 78.7950 78.8420 78.8708 78.9651 79.1673 79.2076 79.2552 79.6258 79.6797 79.7605 79.8157 80.0607 80.1870 80.2256 80.3380 80.6012 80.6644 80.7699 80.8235 81.0444 81.1606 81.3869 81.4732 81.6229 81.9472 82.0586 82.1689 82.3818 82.4378 82.5322 82.7385 82.9973 83.1244 83.2293 83.3832 83.4833 83.5587 83.6782 83.8476 84.0410 84.2328 84.2937 84.3671 84.4419 84.5692 84.6173 84.7494 84.8523 84.8708 85.0295 85.0851 85.3437 85.3641 85.4630 85.7440 85.8473 85.9428 86.0383 86.1858 86.3074 86.4672 86.5486 86.6387 86.7855 86.8724 86.9138 87.0251 87.1569 87.4340 87.5193 87.7549 87.8626 87.9634 88.1800 88.2824 88.2998 88.4652 88.5517 88.6646 88.7823 88.7945 88.9475 89.0857 89.1308 89.2622 89.3753 89.6064 89.6771 89.8193 89.8656 89.9153 90.0001 90.2845 90.6327 90.8157 90.9333 91.1012 91.1628 91.2669 91.3847 91.4825 91.5257 91.6096 91.7441 91.8330 92.0283 92.1405 92.2677 92.3393 92.4409 92.5488 92.6168 92.8541 92.8637 92.9148 93.1466 93.4218 93.4653 93.6383 93.6656 93.8914 94.0015 94.0482 94.2038 94.3559 94.5897 94.6532 94.7345 94.7638 94.8383 95.0503 95.4055 95.4362 95.5714 95.5869 95.6709 95.8083 95.8517 95.9969 96.1329 96.3504 96.3721 96.7015 96.9356 97.0338 97.0664 97.3096 97.3297 97.5164 97.6239 97.7699 97.9209 97.9836 98.0617 98.2311 98.2894 98.5131 98.6557 98.6714 98.8528 99.0497 99.1110 99.4378 99.5210 99.6834 99.7350 99.7923 99.9446 100.0557 100.2423 100.4687 100.6069 100.8199 100.8880 101.0766 101.2529 101.4352 101.6297 101.6351 101.8047 102.1726 102.2912 102.4632 102.6283 102.7318 102.9679 103.1256 103.1844 103.2765 103.3642 103.5471 103.5683 103.8969 104.0732 104.2539 104.2948 104.3957 104.6572 104.8363 104.9892 105.1533 105.3887 105.4557 105.5467 105.6167 105.6820 105.8219 105.9691 106.1012 106.2559 106.3180 106.4333 106.5484 106.5817 106.7570 106.9475 107.1353 107.2716 107.3566 107.5196 107.6490 107.7491 107.8370 108.1253 108.1989 108.2682 108.4461 108.7311 108.7941 108.8886 109.0394 109.2346 109.2784 109.4702 109.5782 109.9293 110.1290 110.1707 110.4167 110.5926 110.7280 110.8063 110.8990 110.9204 111.0336 111.1267 111.1941 111.2911 111.4696 111.8307 111.8969 112.0811 112.3177 112.3424 112.6936 112.7382 112.8785 113.0131 113.2802 113.3578 113.8457 114.0592 114.1731 114.2720 114.2849 114.4054 114.5723 114.6205 114.8136 114.9259 114.9814 115.1802 115.4293 115.4784 115.5166 115.5623 115.7884 115.9189 115.9801 116.0924 116.1686 116.2293 116.3769 116.6436 116.6923 116.9482 117.1438 117.3390 117.4078 117.4230 117.5384 117.6537 117.7896 118.0015 118.0670 118.3679 118.6058 118.7510 118.9215 118.9886 119.0589 119.1612 119.2623 119.5648 119.7858 120.0373 120.1750 120.5016 120.6011 120.8035 120.9457 121.2048 121.4013 121.7462 121.8587 121.9342 122.1342 122.2543 122.4603 122.5560 122.8574 122.9156 123.1050 123.2689 123.3966 123.9856 124.3823 124.6913 125.0596 125.1443 125.4173 125.8846 125.9823 126.3148 126.3766 126.5167 126.8713 127.0745 127.4345 127.6765 127.9335 128.1181 128.1510 128.5075 128.7029 128.7083 128.8879 128.9443 129.0550 129.2500 129.3261 129.6380 129.7237 129.8192 130.0369 130.1016 130.2368 130.4520 130.6525 130.7404 130.8515 131.1012 131.1783 131.4241 131.4881 131.7095 131.8521 132.0380 132.1570 132.3663 132.3761 132.6006 132.9092 133.0314 133.2617 133.3913 133.4613 133.5400 133.8924 133.9546 134.0142 134.2611 134.4768 134.5762 134.7631 134.9956 135.2590 135.3748 135.5407 135.6649 135.9859 136.1682 136.6240 136.9930 137.1330 137.4655 137.6236 137.7291 137.8806 138.3424 138.4155 138.7158 139.0210 139.2145 139.4457 139.6183 139.8583 140.1264 140.1363 140.2830 140.4543 140.8442 141.5053 141.6456 141.8663 142.0783 142.2043 142.3268 142.3512 142.6018 142.6696 143.0273 143.2682 143.4718 143.5502 144.1490 144.4210 144.5314 144.5829 144.6901 144.8071 144.9950 145.2788 145.3233 145.5695 145.6426 145.8203 145.9176 146.0524 146.1194 146.1923 146.6350 146.7548 146.8255 146.9525 147.5651 147.8858 147.9403 148.1195 148.2597 148.3580 148.4091 148.4456 148.5367 148.5861 148.8144 148.8879 149.1436 149.3073 149.3224 149.4370 149.4704 149.6414 150.2836 150.3817 150.5696 150.6842 150.8203 151.0579 151.2428 151.4261 151.6010 151.6325 152.0746 152.2811 152.4459 152.8807 153.0010 153.2465 153.5024 154.2965 154.4999 154.6658 154.8644 155.0294 155.4366 155.6176 155.7854 155.9607 156.2446 156.3247 156.7332 157.3170 157.3437 157.6158 157.7162 157.9175 157.9303 158.0787 158.3370 158.5786 158.6475 158.7855 159.2850 159.5459 159.7179 160.3724 160.9951 161.0248 161.1708 161.4429 161.9939 162.1856 163.0862 163.6922 164.3426 164.4469 165.1665 165.3968 167.2539 167.9714 168.2918 168.6539 168.9952 169.2131 170.2638 170.8855 171.3206 172.0215 172.8220 173.2211 173.3418 174.9134 177.3890 177.8019 178.8096 179.8918 179.9796 181.2794 182.0768 183.7133 185.6538 185.8469 186.4302 186.9808 188.0418 188.1739 188.6839 189.0898 191.9970 192.6053 193.4218 195.9495 196.9794 197.5510 197.7124 200.8299 203.8231 207.6855 208.8586 216.2433 621.4008 622.3821 626.0772 632.1749 632.5265 633.4087 633.8448 635.1498 637.1279 637.8900 638.4573 640.4161 640.5734 646.1110 646.1537 648.1387 648.2094 648.7314 651.4653 659.2592 872.7999 873.5901 882.9523 884.9105 895.7343 900.1819 904.9569 1198.8918 1210.6212 1214.9397</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C 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="53">-0.324504 -0.200303 -0.427256 -0.178721 -0.400636 0.075447 -0.090885 -0.203685 -0.144590 -0.083018 0.238515 -0.250938 -0.302249 -0.303425 0.492788 0.309206 0.180765 0.166688 0.006549 -0.008521 -0.201192 0.116797 -0.186044 -0.081916 -0.182222 -0.176434 -0.123650 -0.118565 -0.117050 -0.109743 0.095161 0.098065 0.080891 0.118142 0.089381 0.093507 0.088808 0.094606 0.117840 0.157644 0.110022 0.111823 0.152396 0.120106 0.130185 0.126359 0.157231 0.125285 0.128698 0.126899 0.055189 0.127079 0.123477</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N N N N N N N C C C C C C C C C C C C C C C C C C C C 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="53">8.3245 8.2003 8.4273 7.1787 7.4006 6.9246 7.0909 7.2037 7.1446 7.0830 5.7615 6.2509 6.3022 6.3034 5.5072 5.6908 5.8192 5.8333 5.9935 6.0085 6.2012 5.8832 6.1860 6.0819 6.1822 6.1764 6.1237 6.1186 6.1170 6.1097 0.9048 0.9019 0.9191 0.8819 0.9106 0.9065 0.9112 0.9054 0.8822 0.8424 0.8900 0.8882 0.8476 0.8799 0.8698 0.8736 0.8428 0.8747 0.8713 0.8731 0.9448 0.8729 0.8765</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="53">-0.3245 -0.2003 -0.4273 -0.1787 -0.4006 0.0754 -0.0909 -0.2037 -0.1446 -0.0830 0.2385 -0.2509 -0.3022 -0.3034 0.4928 0.3092 0.1808 0.1667 0.0065 -0.0085 -0.2012 0.1168 -0.1860 -0.0819 -0.1822 -0.1764 -0.1237 -0.1186 -0.1170 -0.1097 0.0952 0.0981 0.0809 0.1181 0.0894 0.0935 0.0888 0.0946 0.1178 0.1576 0.1100 0.1118 0.1524 0.1201 0.1302 0.1264 0.1572 0.1253 0.1287 0.1269 0.0552 0.1271 0.1235</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1077 2.0182 2.0742 3.2064 2.9993 3.3483 2.9019 2.9038 2.7721 2.8498 3.8774 3.9102 3.9075 3.9074 4.2689 3.9967 3.8093 3.8843 3.7486 3.9809 3.9955 4.0780 3.9650 3.9796 4.0135 3.9720 3.9596 3.9602 3.9601 3.8537 1.0110 1.0105 1.0103 1.0189 1.0062 1.0092 1.0062 1.0088 1.0189 1.0433 1.0047 0.9933 1.0294 1.0043 1.0011 1.0251 1.0318 1.0024 1.0029 0.9994 1.0303 1.0002 1.0023</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1077 2.0182 2.0742 3.2064 2.9993 3.3483 2.9019 2.9038 2.7721 2.8498 3.8774 3.9102 3.9075 3.9074 4.2689 3.9967 3.8093 3.8843 3.7486 3.9809 3.9955 4.0780 3.9650 3.9796 4.0135 3.9720 3.9596 3.9602 3.9601 3.8537 1.0110 1.0105 1.0103 1.0189 1.0062 1.0092 1.0062 1.0088 1.0189 1.0433 1.0047 0.9933 1.0294 1.0043 1.0011 1.0251 1.0318 1.0024 1.0029 0.9994 1.0303 1.0002 1.0023</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -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="56">0.8657 1.1788 0.8960 0.9830 1.8742 1.1659 1.0579 0.9574 1.3876 1.4294 1.0632 1.2746 0.9033 1.8628 1.1705 1.5760 1.4677 0.1141 0.9546 0.9678 0.9669 0.9890 0.9891 0.9873 0.9879 0.9804 0.9873 0.9803 0.9875 0.9877 1.4161 0.9140 1.4103 0.9626 0.9732 1.3676 1.4077 1.0193 0.9759 1.4578 0.9477 1.4276 0.9736 0.9758 1.4856 0.9608 1.4669 0.9229 1.4125 0.9783 1.4341 0.9752 0.9752 0.9622 0.9797 0.9825</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 10 0 14 1 6 1 19 2 14 3 14 3 15 3 39 4 15 4 16 5 8 5 21 5 29 6 17 7 9 7 21 8 9 8 21 10 11 10 12 10 13 11 30 11 31 11 32 12 33 12 34 12 35 13 36 13 37 13 38 15 20 16 19 16 22 17 18 17 21 18 24 18 25 19 40 19 41 20 23 20 42 22 23 22 43 23 44 24 26 24 45 25 27 25 46 26 28 26 47 27 28 27 48 28 49 29 50 29 51 29 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026602937</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1384.995955817997</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-29.77093 27.92414 -1.84679 13.98942 -14.04369 -0.05427 13.56689 -11.84544 1.72145</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.52526</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.41871</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
