<?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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.152118"
                        y3="1.137075"
                        z3="-0.340093"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.753915"
                        y3="0.954874"
                        z3="1.220308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.897052"
                        y3="-4.069967"
                        z3="0.081596"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.928308"
                        y3="-0.807182"
                        z3="-2.948312"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.966087"
                        y3="3.916947"
                        z3="1.869554"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.161497"
                        y3="3.915233"
                        z3="0.969563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.939456"
                        y3="3.113293"
                        z3="0.578476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.058224"
                        y3="3.227943"
                        z3="3.208523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.084703"
                        y3="5.142319"
                        z3="1.889724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.545259"
                        y3="5.090454"
                        z3="0.151034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.026252"
                        y3="1.643191"
                        z3="0.561731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.556348"
                        y3="5.917147"
                        z3="0.420566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.442241"
                        y3="5.780833"
                        z3="1.621184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.883033"
                        y3="7.067295"
                        z3="-0.4832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.116107"
                        y3="-0.261359"
                        z3="-0.521494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.282703"
                        y3="-0.806001"
                        z3="-0.324102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.574743"
                        y3="-0.550503"
                        z3="-1.885958"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.420763"
                        y3="-2.181958"
                        z3="-0.195619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.394812"
                        y3="0.019963"
                        z3="-0.301423"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.68581"
                        y3="-2.737597"
                        z3="-0.067496"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.651825"
                        y3="-0.547698"
                        z3="-0.142255"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.807465"
                        y3="-1.917111"
                        z3="-0.034275"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.045496"
                        y3="-4.979193"
                        z3="-0.483429"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.605446"
                        y3="-4.861347"
                        z3="-1.796227"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.679263"
                        y3="-6.070755"
                        z3="0.28907"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.783075"
                        y3="-5.843547"
                        z3="-2.325371"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.86771"
                        y3="-7.05303"
                        z3="-0.258244"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.411674"
                        y3="-6.941759"
                        z3="-1.562965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.984266"
                        y3="3.302191"
                        z3="1.325345"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.324127"
                        y3="3.5317"
                        z3="-0.210553"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.082349"
                        y3="2.855548"
                        z3="3.525395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.75277"
                        y3="2.39216"
                        z3="3.211789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.394324"
                        y3="3.944185"
                        z3="3.960271"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.008236"
                        y3="5.610856"
                        z3="0.910987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.918175"
                        y3="4.890186"
                        z3="2.23794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.496082"
                        y3="5.890832"
                        z3="2.568807"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.954227"
                        y3="5.27919"
                        z3="-0.740319"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.413198"
                        y3="6.693177"
                        z3="2.22268"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.165105"
                        y3="4.952318"
                        z3="2.270073"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.484411"
                        y3="5.640092"
                        z3="1.322218"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.900027"
                        y3="6.982117"
                        z3="-0.874018"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.204162"
                        y3="7.128846"
                        z3="-1.332785"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.835892"
                        y3="8.016764"
                        z3="0.055875"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.80368"
                        y3="-0.754696"
                        z3="0.173597"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.543093"
                        y3="-2.81806"
                        z3="-0.204387"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.293861"
                        y3="1.090306"
                        z3="-0.404862"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.526095"
                        y3="0.088887"
                        z3="-0.116808"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.788159"
                        y3="-2.360054"
                        z3="0.077277"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.897809"
                        y3="-4.013463"
                        z3="-2.402482"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.03554"
                        y3="-6.147694"
                        z3="1.307973"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.435867"
                        y3="-5.748054"
                        z3="-3.345551"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.585584"
                        y3="-7.905936"
                        z3="0.344741"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.227162"
                        y3="-7.705684"
                        z3="-1.984633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.1521,1.1371,-.3401;1.7539,.9549,1.2203;-2.8971,-4.07,.0816;.9283,-.8072,-2.9483;.9661,3.9169,1.8696;2.1615,3.9152,.9696;.9395,3.1133,.5785;1.0582,3.2279,3.2085;.0847,5.1423,1.8897;2.5453,5.0905,.151;1.0263,1.6432,.5617;3.5563,5.9171,.4206;4.4422,5.7808,1.6212;3.883,7.0673,-.4832;.1161,-.2614,-.5215;-1.2827,-.806,-.3241;.5747,-.5505,-1.886;-1.4208,-2.182,-.1956;-2.3948,.02,-.3014;-2.6858,-2.7376,-.0675;-3.6518,-.5477,-.1423;-3.8075,-1.9171,-.0343;-2.0455,-4.9792,-.4834;-1.6054,-4.8613,-1.7962;-1.6793,-6.0708,.2891;-.7831,-5.8435,-2.3254;-.8677,-7.053,-.2582;-.4117,-6.9418,-1.563;2.9843,3.3022,1.3253;.3241,3.5317,-.2106;.0823,2.8555,3.5254;1.7528,2.3922,3.2118;1.3943,3.9442,3.9603;-.0082,5.6109,.911;-.9182,4.8902,2.2379;.4961,5.8908,2.5688;1.9542,5.2792,-.7403;4.4132,6.6932,2.2227;4.1651,4.9523,2.2701;5.4844,5.6401,1.3222;4.9,6.9821,-.874;3.2042,7.1288,-1.3328;3.8359,8.0168,.0559;.8037,-.7547,.1736;-.5431,-2.8181,-.2044;-2.2939,1.0903,-.4049;-4.5261,.0889,-.1168;-4.7882,-2.3601,.0773;-1.8978,-4.0135,-2.4025;-2.0355,-6.1477,1.308;-.4359,-5.7481,-3.3456;-.5856,-7.9059,.3447;.2272,-7.7057,-1.9846;</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">1647</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1218</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2381.7873654588 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">1</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">7.091e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.342 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">0.271 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.629 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.15211799"
                                 y3="1.1370747"
                                 z3="-0.34009261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.75391536"
                                 y3="0.95487418"
                                 z3="1.22030847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.89705156"
                                 y3="-4.06996708"
                                 z3="0.08159551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.92830847"
                                 y3="-0.80718212"
                                 z3="-2.94831199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.96608692"
                                 y3="3.91694657"
                                 z3="1.86955357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.16149723"
                                 y3="3.91523291"
                                 z3="0.96956344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.93945553"
                                 y3="3.11329306"
                                 z3="0.57847591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.05822362"
                                 y3="3.22794293"
                                 z3="3.20852325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.08470256"
                                 y3="5.14231883"
                                 z3="1.88972378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.54525904"
                                 y3="5.09045409"
                                 z3="0.15103369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.02625241"
                                 y3="1.64319129"
                                 z3="0.56173113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.55634827"
                                 y3="5.91714702"
                                 z3="0.42056557">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.4422407"
                                 y3="5.78083267"
                                 z3="1.62118427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.88303265"
                                 y3="7.06729524"
                                 z3="-0.48319992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.1161065"
                                 y3="-0.26135893"
                                 z3="-0.5214936">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.28270343"
                                 y3="-0.80600053"
                                 z3="-0.32410202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.57474265"
                                 y3="-0.5505031"
                                 z3="-1.88595823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.42076314"
                                 y3="-2.18195818"
                                 z3="-0.1956195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.39481216"
                                 y3="0.01996281"
                                 z3="-0.30142295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.68580987"
                                 y3="-2.7375969"
                                 z3="-0.06749597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.65182544"
                                 y3="-0.54769821"
                                 z3="-0.14225463">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.80746455"
                                 y3="-1.91711127"
                                 z3="-0.03427502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.04549638"
                                 y3="-4.97919289"
                                 z3="-0.48342877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.60544642"
                                 y3="-4.86134748"
                                 z3="-1.79622735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.67926296"
                                 y3="-6.07075453"
                                 z3="0.2890702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.78307522"
                                 y3="-5.84354659"
                                 z3="-2.32537113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.8677097"
                                 y3="-7.05303034"
                                 z3="-0.25824351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.41167435"
                                 y3="-6.94175912"
                                 z3="-1.56296536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.98426624"
                                 y3="3.30219095"
                                 z3="1.32534453">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.3241271"
                                 y3="3.53169997"
                                 z3="-0.21055276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.08234935"
                                 y3="2.85554825"
                                 z3="3.52539493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.75277009"
                                 y3="2.39215987"
                                 z3="3.21178928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.39432426"
                                 y3="3.94418509"
                                 z3="3.96027095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.00823614"
                                 y3="5.61085569"
                                 z3="0.91098677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.91817473"
                                 y3="4.89018601"
                                 z3="2.23793972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.49608161"
                                 y3="5.89083213"
                                 z3="2.56880663">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.95422702"
                                 y3="5.2791901"
                                 z3="-0.74031877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.41319805"
                                 y3="6.69317685"
                                 z3="2.22267994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.16510463"
                                 y3="4.95231827"
                                 z3="2.27007338">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.48441092"
                                 y3="5.64009162"
                                 z3="1.32221811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.90002676"
                                 y3="6.98211703"
                                 z3="-0.87401772">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.204162"
                                 y3="7.12884576"
                                 z3="-1.33278484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.83589234"
                                 y3="8.01676407"
                                 z3="0.05587487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.80368035"
                                 y3="-0.75469633"
                                 z3="0.17359658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.54309308"
                                 y3="-2.8180596"
                                 z3="-0.2043872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.293861"
                                 y3="1.09030553"
                                 z3="-0.40486205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.52609469"
                                 y3="0.08888744"
                                 z3="-0.11680819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.78815893"
                                 y3="-2.36005375"
                                 z3="0.07727724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.89780851"
                                 y3="-4.01346313"
                                 z3="-2.40248239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.03554037"
                                 y3="-6.14769413"
                                 z3="1.30797315">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.43586709"
                                 y3="-5.7480539"
                                 z3="-3.34555144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.58558395"
                                 y3="-7.90593552"
                                 z3="0.34474052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.22716175"
                                 y3="-7.70568364"
                                 z3="-1.98463277">
                              <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 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO3">
                           <atomArray count="24 25 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26169999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.1521,1.1371,-.3401;1.7539,.9549,1.2203;-2.8971,-4.07,.0816;.9283,-.8072,-2.9483;.9661,3.9169,1.8696;2.1615,3.9152,.9696;.9395,3.1133,.5785;1.0582,3.2279,3.2085;.0847,5.1423,1.8897;2.5453,5.0905,.151;1.0263,1.6432,.5617;3.5563,5.9171,.4206;4.4422,5.7808,1.6212;3.883,7.0673,-.4832;.1161,-.2614,-.5215;-1.2827,-.806,-.3241;.5747,-.5505,-1.886;-1.4208,-2.182,-.1956;-2.3948,.02,-.3014;-2.6858,-2.7376,-.0675;-3.6518,-.5477,-.1423;-3.8075,-1.9171,-.0343;-2.0455,-4.9792,-.4834;-1.6054,-4.8613,-1.7962;-1.6793,-6.0708,.2891;-.7831,-5.8435,-2.3254;-.8677,-7.053,-.2582;-.4117,-6.9418,-1.563;2.9843,3.3022,1.3253;.3241,3.5317,-.2106;.0823,2.8555,3.5254;1.7528,2.3922,3.2118;1.3943,3.9442,3.9603;-.0082,5.6109,.911;-.9182,4.8902,2.2379;.4961,5.8908,2.5688;1.9542,5.2792,-.7403;4.4132,6.6932,2.2227;4.1651,4.9523,2.2701;5.4844,5.6401,1.3222;4.9,6.9821,-.874;3.2042,7.1288,-1.3328;3.8359,8.0168,.0559;.8037,-.7547,.1736;-.5431,-2.8181,-.2044;-2.2939,1.0903,-.4049;-4.5261,.0889,-.1168;-4.7882,-2.3601,.0773;-1.8978,-4.0135,-2.4025;-2.0355,-6.1477,1.308;-.4359,-5.7481,-3.3456;-.5856,-7.9059,.3447;.2272,-7.7057,-1.9846;</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>
                  <atom elementType="O"
                        id="a1"
                        x3="0.152118"
                        y3="1.137075"
                        z3="-0.340093"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.753915"
                        y3="0.954874"
                        z3="1.220308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.897052"
                        y3="-4.069967"
                        z3="0.081596"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.928308"
                        y3="-0.807182"
                        z3="-2.948312"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.966087"
                        y3="3.916947"
                        z3="1.869554"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.161497"
                        y3="3.915233"
                        z3="0.969563"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.939456"
                        y3="3.113293"
                        z3="0.578476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.058224"
                        y3="3.227943"
                        z3="3.208523"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.084703"
                        y3="5.142319"
                        z3="1.889724"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.545259"
                        y3="5.090454"
                        z3="0.151034"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.026252"
                        y3="1.643191"
                        z3="0.561731"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.556348"
                        y3="5.917147"
                        z3="0.420566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.442241"
                        y3="5.780833"
                        z3="1.621184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.883033"
                        y3="7.067295"
                        z3="-0.4832"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.116107"
                        y3="-0.261359"
                        z3="-0.521494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.282703"
                        y3="-0.806001"
                        z3="-0.324102"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.574743"
                        y3="-0.550503"
                        z3="-1.885958"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.420763"
                        y3="-2.181958"
                        z3="-0.195619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.394812"
                        y3="0.019963"
                        z3="-0.301423"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.68581"
                        y3="-2.737597"
                        z3="-0.067496"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.651825"
                        y3="-0.547698"
                        z3="-0.142255"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.807465"
                        y3="-1.917111"
                        z3="-0.034275"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.045496"
                        y3="-4.979193"
                        z3="-0.483429"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.605446"
                        y3="-4.861347"
                        z3="-1.796227"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.679263"
                        y3="-6.070755"
                        z3="0.28907"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.783075"
                        y3="-5.843547"
                        z3="-2.325371"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.86771"
                        y3="-7.05303"
                        z3="-0.258244"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.411674"
                        y3="-6.941759"
                        z3="-1.562965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.984266"
                        y3="3.302191"
                        z3="1.325345"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.324127"
                        y3="3.5317"
                        z3="-0.210553"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.082349"
                        y3="2.855548"
                        z3="3.525395"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.75277"
                        y3="2.39216"
                        z3="3.211789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.394324"
                        y3="3.944185"
                        z3="3.960271"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.008236"
                        y3="5.610856"
                        z3="0.910987"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.918175"
                        y3="4.890186"
                        z3="2.23794"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.496082"
                        y3="5.890832"
                        z3="2.568807"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.954227"
                        y3="5.27919"
                        z3="-0.740319"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.413198"
                        y3="6.693177"
                        z3="2.22268"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.165105"
                        y3="4.952318"
                        z3="2.270073"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.484411"
                        y3="5.640092"
                        z3="1.322218"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.900027"
                        y3="6.982117"
                        z3="-0.874018"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.204162"
                        y3="7.128846"
                        z3="-1.332785"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.835892"
                        y3="8.016764"
                        z3="0.055875"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.80368"
                        y3="-0.754696"
                        z3="0.173597"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.543093"
                        y3="-2.81806"
                        z3="-0.204387"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.293861"
                        y3="1.090306"
                        z3="-0.404862"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.526095"
                        y3="0.088887"
                        z3="-0.116808"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.788159"
                        y3="-2.360054"
                        z3="0.077277"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.897809"
                        y3="-4.013463"
                        z3="-2.402482"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.03554"
                        y3="-6.147694"
                        z3="1.307973"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.435867"
                        y3="-5.748054"
                        z3="-3.345551"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.585584"
                        y3="-7.905936"
                        z3="0.344741"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.227162"
                        y3="-7.705684"
                        z3="-1.984633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:.1521,1.1371,-.3401;1.7539,.9549,1.2203;-2.8971,-4.07,.0816;.9283,-.8072,-2.9483;.9661,3.9169,1.8696;2.1615,3.9152,.9696;.9395,3.1133,.5785;1.0582,3.2279,3.2085;.0847,5.1423,1.8897;2.5453,5.0905,.151;1.0263,1.6432,.5617;3.5563,5.9171,.4206;4.4422,5.7808,1.6212;3.883,7.0673,-.4832;.1161,-.2614,-.5215;-1.2827,-.806,-.3241;.5747,-.5505,-1.886;-1.4208,-2.182,-.1956;-2.3948,.02,-.3014;-2.6858,-2.7376,-.0675;-3.6518,-.5477,-.1423;-3.8075,-1.9171,-.0343;-2.0455,-4.9792,-.4834;-1.6054,-4.8613,-1.7962;-1.6793,-6.0708,.2891;-.7831,-5.8435,-2.3254;-.8677,-7.053,-.2582;-.4117,-6.9418,-1.563;2.9843,3.3022,1.3253;.3241,3.5317,-.2106;.0823,2.8555,3.5254;1.7528,2.3922,3.2118;1.3943,3.9442,3.9603;-.0082,5.6109,.911;-.9182,4.8902,2.2379;.4961,5.8908,2.5688;1.9542,5.2792,-.7403;4.4132,6.6932,2.2227;4.1651,4.9523,2.2701;5.4844,5.6401,1.3222;4.9,6.9821,-.874;3.2042,7.1288,-1.3328;3.8359,8.0168,.0559;.8037,-.7547,.1736;-.5431,-2.8181,-.2044;-2.2939,1.0903,-.4049;-4.5261,.0889,-.1168;-4.7882,-2.3601,.0773;-1.8978,-4.0135,-2.4025;-2.0355,-6.1477,1.308;-.4359,-5.7481,-3.3456;-.5856,-7.9059,.3447;.2272,-7.7057,-1.9846;</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">-1210.08228262</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2381.78736546</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3591.86964808</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6374.51179784</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2782.64214975</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2414.84850842</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1204.76622580</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00441252</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000201190715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000201190715</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000402381430</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.590361410856</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1218"
                            units="nonsi:electronvolt">-525.1890 -524.7052 -523.2994 -392.6054 -283.6422 -282.8554 -281.8497 -281.6061 -280.8281 -280.6944 -280.6306 -280.3515 -280.2272 -280.1666 -280.1350 -279.9976 -279.9958 -279.9900 -279.9538 -279.9474 -279.8880 -279.8528 -279.7738 -279.5969 -279.5686 -279.5531 -279.5137 -279.4455 -34.0943 -33.1213 -31.5658 -28.1123 -27.7124 -27.2929 -26.7663 -25.5061 -25.3910 -24.2747 -23.8392 -23.7675 -23.4398 -23.0869 -22.3942 -22.1682 -22.0659 -21.0849 -20.7251 -20.1087 -19.7485 -19.3170 -18.8159 -18.4322 -18.2082 -17.8145 -17.5108 -17.1122 -16.6037 -16.3430 -16.3059 -16.1661 -15.9210 -15.7489 -15.6486 -15.2865 -15.0309 -14.9813 -14.9587 -14.7093 -14.5600 -14.4458 -14.2472 -14.0504 -13.9469 -13.7415 -13.6269 -13.3894 -13.2540 -13.1926 -13.0833 -13.0146 -12.9057 -12.8300 -12.7861 -12.6965 -12.5888 -12.3809 -12.2772 -12.1680 -11.8349 -11.8166 -11.7566 -11.3976 -11.0148 -10.7006 -10.4362 -9.7659 -9.5244 -9.4680 -8.8122 -8.5555 1.0186 1.3188 1.6627 1.8206 1.9796 2.3317 2.6314 2.8837 3.0367 3.3574 3.4137 3.5047 3.7089 3.7994 4.1552 4.1713 4.3815 4.4344 4.4726 4.5385 4.6727 4.8629 4.9753 5.0227 5.0609 5.1335 5.2041 5.3234 5.4714 5.6253 5.7976 5.8403 5.9628 6.0595 6.1024 6.1684 6.2076 6.3887 6.4149 6.4843 6.5857 6.6363 6.9298 7.0851 7.1121 7.2142 7.2543 7.3084 7.5499 7.6290 7.7133 7.7453 7.8297 7.8737 7.9150 8.0930 8.1214 8.2719 8.3227 8.4791 8.5714 8.6295 8.7386 8.7784 8.9197 9.0393 9.1050 9.2123 9.3367 9.3842 9.4993 9.5783 9.7138 9.9780 10.0336 10.2541 10.3566 10.4597 10.5221 10.5880 10.7054 10.7693 10.9693 11.0259 11.0876 11.1541 11.2438 11.3003 11.4810 11.5372 11.6821 11.7286 11.8797 11.9490 12.0783 12.2092 12.2532 12.3055 12.4387 12.5457 12.6488 12.7124 12.7928 12.8018 12.9175 13.0011 13.0783 13.2171 13.2441 13.4159 13.4775 13.5497 13.5718 13.7635 13.8493 13.9095 13.9400 14.0326 14.0865 14.1492 14.1902 14.2449 14.5011 14.5708 14.6255 14.6451 14.7341 14.8916 14.9402 15.0683 15.0797 15.1745 15.2175 15.2214 15.3199 15.4220 15.5505 15.6339 15.7836 15.8054 15.8210 15.8740 16.0825 16.1356 16.1932 16.2176 16.2711 16.3885 16.5704 16.6342 16.6985 16.8587 16.9310 17.0346 17.1441 17.2837 17.3984 17.5573 17.7024 17.7677 17.8728 18.1429 18.3816 18.4768 18.6863 18.7614 18.8693 19.0163 19.1936 19.4643 19.5499 19.6333 19.7495 19.9160 19.9758 20.0690 20.1347 20.2145 20.3314 20.3938 20.5514 20.6846 20.7876 20.8506 21.0073 21.2234 21.3325 21.3675 21.4960 21.5941 21.7161 21.8273 21.9441 22.0987 22.1611 22.3407 22.6780 22.8535 23.0381 23.0668 23.1518 23.2315 23.4117 23.5246 23.6883 23.8014 24.0383 24.1545 24.3361 24.4178 24.4895 24.7315 24.8499 24.8889 24.9884 25.1260 25.3995 25.4366 25.4960 25.7969 25.9395 25.9923 26.1412 26.2115 26.5784 26.6935 26.7526 26.8909 26.9364 26.9896 27.1573 27.3014 27.4817 27.5679 27.7614 27.9941 28.1399 28.1960 28.4094 28.4840 28.5868 28.6704 28.6985 28.7585 28.8799 28.9479 29.0863 29.2143 29.3016 29.4608 29.4940 29.5681 29.7627 29.9642 29.9916 30.0876 30.1116 30.3888 30.4842 30.6001 30.6598 30.7258 30.9830 31.1840 31.3104 31.4672 31.4751 31.6662 31.7851 31.9736 32.1311 32.3409 32.4461 32.4531 32.5996 32.6051 33.0043 33.0368 33.1785 33.2199 33.3191 33.3813 33.6726 33.7271 33.7907 34.0347 34.1803 34.2553 34.5057 34.6513 34.8945 35.0263 35.1441 35.3534 35.5535 35.6262 35.6559 35.7762 35.8041 35.9649 36.1772 36.1995 36.3056 36.4852 36.5554 36.5951 36.7066 36.7860 36.8708 37.0548 37.1500 37.2598 37.3270 37.4745 37.7006 37.9396 38.1073 38.1772 38.2223 38.2658 38.3924 38.4621 38.6110 38.6490 38.7158 38.9375 39.0423 39.1131 39.2207 39.3683 39.4005 39.6154 39.6474 39.8347 39.9066 40.0538 40.1191 40.2880 40.4249 40.5154 40.7663 40.9520 41.0614 41.2568 41.3114 41.3687 41.5389 41.6495 41.8386 41.9243 41.9685 42.1248 42.2425 42.4126 42.4358 42.6062 42.6723 42.7631 42.8104 42.8881 43.0215 43.0994 43.2042 43.4905 43.5558 43.6860 43.7484 43.8807 43.9353 44.1097 44.2632 44.3188 44.4007 44.6937 44.8229 44.9289 45.1403 45.3075 45.3519 45.4447 45.5139 45.7770 45.8347 45.9444 46.0525 46.2745 46.2939 46.4723 46.6284 46.7131 46.7919 46.8945 47.0159 47.2511 47.4264 47.6411 47.8372 48.0113 48.0745 48.2363 48.3411 48.4440 48.5817 48.7676 48.8601 49.1838 49.2567 49.4031 49.6103 49.7041 49.9058 50.0559 50.2214 50.3320 50.5166 50.9020 51.1284 51.2009 51.5913 51.9313 52.3306 52.4193 52.6091 52.6707 53.0029 53.0857 53.3373 53.3923 53.7739 54.4867 54.5587 54.7448 54.9037 55.0561 55.6179 55.6458 55.9633 56.0961 56.1911 56.5581 56.6723 56.8360 56.8977 56.9903 57.2649 57.3871 57.4707 57.6901 58.0497 58.2565 58.4434 58.7867 59.1797 59.4326 59.5677 59.7174 59.8401 60.1908 60.2902 60.3220 60.4972 60.8724 60.9883 61.2785 61.6733 62.0617 62.2956 62.5528 62.6960 62.7903 63.2051 63.4377 63.6037 63.8144 63.8984 64.1746 64.4363 64.7843 64.9462 65.2401 65.4267 65.5778 65.9272 66.1300 66.4206 66.5465 66.7453 67.1053 67.3370 67.4284 67.5681 67.7680 67.9782 68.1936 68.2688 68.6220 68.8433 69.0431 69.2697 69.4552 69.5466 69.9797 70.1044 70.3913 70.9850 71.1031 71.1999 71.5720 71.7210 71.8835 72.1658 72.2840 72.5543 72.6349 72.9227 73.0564 73.1667 73.6169 73.7645 74.0771 74.2034 74.3170 74.5070 74.7010 74.8609 74.9398 75.0844 75.1453 75.3111 75.7096 75.9948 76.0932 76.3683 76.4315 76.5245 76.6237 76.7006 77.0133 77.1273 77.3741 77.4456 77.4927 77.6107 77.8889 77.9037 78.1226 78.3766 78.4303 78.5573 78.6626 78.7005 78.8847 78.9629 79.0586 79.1236 79.1723 79.2779 79.4361 79.5193 79.5665 79.6538 79.8698 80.1659 80.2236 80.3912 80.4581 80.5991 80.6970 80.9299 81.0631 81.2220 81.4127 81.4570 81.5685 81.7235 81.7746 81.8679 82.0272 82.1481 82.4082 82.4757 82.6335 82.6934 82.7562 82.7913 83.0931 83.2212 83.2801 83.4275 83.5011 83.6153 83.7600 84.0631 84.0895 84.3002 84.3178 84.4258 84.4976 84.5359 84.7416 84.8902 84.8986 85.0401 85.1285 85.2698 85.3687 85.4295 85.4619 85.5100 85.6821 85.7400 86.0233 86.0744 86.2442 86.3503 86.5093 86.5777 86.7342 86.8807 87.0422 87.1744 87.2243 87.3152 87.3593 87.6354 87.7921 87.8566 87.9709 88.0455 88.1004 88.2114 88.3547 88.5531 88.6645 88.8424 88.9215 89.0935 89.1394 89.2303 89.3511 89.4593 89.4708 89.6949 89.7946 89.9012 90.0136 90.1108 90.2299 90.4398 90.4954 90.7611 91.0914 91.1412 91.2579 91.4982 91.6182 91.7539 91.8582 91.9698 92.1189 92.1318 92.2467 92.4492 92.4976 92.5564 92.6970 92.7976 92.9251 93.0687 93.1831 93.2636 93.3476 93.4271 93.6193 93.6876 93.7113 93.8725 93.9173 93.9537 94.1196 94.2306 94.3729 94.5168 94.5710 94.7231 94.8343 95.0341 95.1589 95.2754 95.4253 95.5724 95.6745 95.8704 95.9356 96.1124 96.3567 96.3783 96.4267 96.5481 96.6807 96.9030 96.9478 97.1738 97.1962 97.2607 97.3843 97.4902 97.6965 97.8920 98.0515 98.2855 98.4337 98.4421 98.5221 98.5876 98.7089 98.7406 98.9051 99.1031 99.1874 99.2942 99.4531 99.6535 99.7723 99.9442 100.0171 100.2452 100.3693 100.5290 100.8132 100.9946 101.0305 101.2269 101.4485 101.6353 101.7258 101.9373 102.0999 102.1668 102.2632 102.3113 102.6913 102.9888 103.1763 103.3160 103.5150 103.6977 104.0121 104.0940 104.3094 104.5600 104.5779 104.6396 104.7336 104.9934 105.1042 105.3122 105.3930 105.4277 105.6271 105.6901 105.7235 105.8100 105.8626 106.0493 106.2782 106.3400 106.4610 106.5397 106.6658 106.9025 107.0350 107.1901 107.2977 107.3933 107.5244 107.8292 107.9659 108.1753 108.1945 108.5325 108.6092 108.8154 108.9963 109.0559 109.1346 109.2030 109.2668 109.3761 109.5600 109.6375 109.8129 110.0116 110.0290 110.2056 110.3213 110.5575 110.6412 110.7303 110.8281 110.9645 111.0875 111.1753 111.2739 111.4350 111.7852 111.8741 112.0607 112.2739 112.3703 112.7961 112.8399 113.0275 113.2117 113.3150 113.4396 113.5184 113.6948 113.9244 113.9881 114.2469 114.2725 114.4695 114.5895 114.7304 114.8270 114.9022 115.2336 115.3517 115.5341 115.5901 115.6418 115.9389 115.9787 116.1744 116.2229 116.2370 116.4737 116.5820 116.6577 116.7477 116.9076 117.0065 117.0841 117.1932 117.3961 117.4498 117.6304 117.7684 117.8713 118.0014 118.1236 118.3152 118.3555 118.4038 118.7188 118.7791 118.8534 119.0250 119.2055 119.3000 119.4661 119.6607 119.7239 119.8880 119.9819 120.1407 120.1982 120.4094 120.6240 120.8552 120.9179 121.0749 121.1875 121.5852 121.6321 121.9254 122.1865 122.2885 122.5116 122.6436 122.8069 123.0213 123.2620 123.3748 123.5805 124.1390 124.3728 124.5296 124.6931 125.1257 125.3316 125.5356 125.5995 125.9830 126.1384 126.3746 126.5418 126.7424 126.8590 127.1602 127.3857 127.8158 128.0061 128.3668 128.6110 128.6649 128.8653 128.9090 128.9558 129.1367 129.1698 129.3489 129.4760 129.7171 129.7498 129.9081 129.9980 130.1219 130.2584 130.3554 130.5230 130.8957 130.9285 131.0362 131.4308 131.5007 131.6624 131.8876 132.0088 132.0996 132.3330 132.8059 132.8555 133.2377 133.4379 133.4949 133.9048 134.1398 134.3056 134.7418 134.7720 134.8370 135.2119 135.5139 135.6810 135.7685 136.1057 136.4911 137.0468 137.3837 137.8972 138.0927 138.3433 138.3960 138.6857 138.7721 139.0655 139.6230 139.7982 140.0283 140.3280 140.6519 140.7324 140.8761 141.1615 141.2106 141.2322 141.5359 142.0673 142.3818 142.5675 142.8668 143.3485 143.5446 143.8722 144.0788 144.1578 144.3031 144.4300 144.5863 144.8359 144.9132 145.1626 145.3513 145.4159 145.5034 145.6295 145.8833 146.0880 146.3258 146.3489 146.5483 146.8649 147.1832 147.3239 147.6057 147.6529 147.6900 147.9449 148.0659 148.2804 148.3624 148.5446 148.7573 148.8511 148.9891 149.4450 149.5245 149.8165 150.0925 150.2348 150.3902 150.6338 150.7435 151.2327 151.6144 151.7871 151.9449 152.3094 152.3906 152.6655 153.1284 153.6591 153.9880 154.2245 154.3416 154.5414 155.1870 155.4930 155.7224 156.1006 156.4019 156.5852 156.9204 157.2957 157.3661 157.4465 157.6377 157.7608 158.0079 158.4879 158.9815 159.2697 159.4164 159.4874 159.7289 159.8260 160.2248 161.1715 161.3290 161.5456 161.7639 162.0773 162.4879 162.9618 164.2136 165.6686 166.7131 167.0700 168.0934 169.2944 170.1725 171.5810 172.7183 172.9980 173.3945 174.7113 176.1226 177.8219 178.2069 179.3223 180.9844 183.5349 184.5743 185.3800 186.7653 187.4522 188.7406 189.6242 192.2191 192.9143 194.9082 195.3926 196.5029 198.0891 202.2626 204.2668 206.5696 207.4559 618.1410 619.9065 621.8397 627.7375 630.7846 630.9222 631.9246 633.1689 634.1133 634.3789 635.2223 636.2507 636.8083 637.5205 638.5513 641.1357 642.7772 643.1646 644.5698 647.5423 650.4869 650.8009 657.3027 658.1665 876.8231 1199.5040 1212.9636 1215.0385</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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.292934 -0.377077 -0.296363 -0.005731 0.144339 -0.022258 -0.166089 -0.273516 -0.234053 -0.187734 0.372443 -0.027427 -0.235581 -0.211400 0.322159 0.096876 -0.256340 -0.233674 -0.198285 0.247308 -0.079188 -0.208895 0.258414 -0.183272 -0.215290 -0.105032 -0.088045 -0.146222 0.104496 0.077639 0.088678 0.104455 0.085137 0.078192 0.092296 0.089676 0.086596 0.085110 0.080775 0.091880 0.088116 0.079458 0.083963 0.133788 0.123891 0.125541 0.126111 0.127971 0.138317 0.125417 0.132035 0.126275 0.127050</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 C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">8.2929 8.3771 8.2964 7.0057 5.8557 6.0223 6.1661 6.2735 6.2341 6.1877 5.6276 6.0274 6.2356 6.2114 5.6778 5.9031 6.2563 6.2337 6.1983 5.7527 6.0792 6.2089 5.7416 6.1833 6.2153 6.1050 6.0880 6.1462 0.8955 0.9224 0.9113 0.8955 0.9149 0.9218 0.9077 0.9103 0.9134 0.9149 0.9192 0.9081 0.9119 0.9205 0.9160 0.8662 0.8761 0.8745 0.8739 0.8720 0.8617 0.8746 0.8680 0.8737 0.8730</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.2929 -0.3771 -0.2964 -0.0057 0.1443 -0.0223 -0.1661 -0.2735 -0.2341 -0.1877 0.3724 -0.0274 -0.2356 -0.2114 0.3222 0.0969 -0.2563 -0.2337 -0.1983 0.2473 -0.0792 -0.2089 0.2584 -0.1833 -0.2153 -0.1050 -0.0880 -0.1462 0.1045 0.0776 0.0887 0.1045 0.0851 0.0782 0.0923 0.0897 0.0866 0.0851 0.0808 0.0919 0.0881 0.0795 0.0840 0.1338 0.1239 0.1255 0.1261 0.1280 0.1383 0.1254 0.1320 0.1263 0.1270</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1019 2.1346 2.1194 3.1210 3.6749 3.8142 3.9557 3.9118 3.9078 3.8842 4.1932 3.7530 3.9480 3.9406 3.7556 3.7122 3.9958 3.9947 4.0190 3.8540 3.9421 4.0410 3.7798 3.9556 4.0473 3.9437 3.9283 3.9631 1.0223 1.0394 1.0026 1.0193 1.0019 1.0081 1.0050 1.0063 1.0158 1.0000 1.0114 1.0002 0.9978 1.0112 0.9987 1.0387 1.0131 1.0209 1.0002 1.0123 1.0027 1.0138 0.9989 0.9987 1.0002</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1019 2.1346 2.1194 3.1210 3.6749 3.8142 3.9557 3.9118 3.9078 3.8842 4.1932 3.7530 3.9480 3.9406 3.7556 3.7122 3.9958 3.9947 4.0190 3.8540 3.9421 4.0410 3.7798 3.9556 4.0473 3.9437 3.9283 3.9631 1.0223 1.0394 1.0026 1.0193 1.0019 1.0081 1.0050 1.0063 1.0158 1.0000 1.0114 1.0002 0.9978 1.0112 0.9987 1.0387 1.0131 1.0209 1.0002 1.0123 1.0027 1.0138 0.9989 0.9987 1.0002</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="55">1.1064 0.8475 1.9621 1.0080 0.9384 3.0568 0.8957 0.8793 0.9476 0.9420 0.9466 0.9582 0.9966 1.0384 1.0256 0.9902 0.9863 0.9918 0.9821 0.9931 0.9938 1.8585 0.9914 0.9624 0.9683 0.9842 1.0030 0.9859 0.9821 0.9988 0.9847 0.9067 0.9004 1.0040 1.3749 1.3990 1.3956 0.9518 1.4332 0.9630 1.4032 1.4600 0.9770 0.9700 1.3627 1.4212 1.4389 0.9655 1.4401 0.9715 1.4310 0.9706 1.4269 0.9743 0.9766</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 10 0 14 1 10 2 19 2 22 3 16 4 5 4 6 4 7 4 8 5 6 5 9 5 28 6 10 6 29 7 30 7 31 7 32 8 33 8 34 8 35 9 11 9 36 11 12 11 13 12 37 12 38 12 39 13 40 13 41 13 42 14 15 14 16 14 43 15 17 15 18 17 19 17 44 18 20 18 45 19 21 20 21 20 46 21 47 22 23 22 24 23 25 23 48 24 26 24 49 25 27 25 50 26 27 26 51 27 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024146287</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1210.106428911898</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">16.87507 -17.28751 -0.41244 38.32724 -37.38458 0.94266 12.89694 -11.91501 0.98193</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.42229</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.61517</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
