<?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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.57959"
                        y3="-2.002124"
                        z3="-1.510162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.475424"
                        y3="2.878783"
                        z3="0.368094"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0883"
                        y3="1.530415"
                        z3="-1.403854"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.913089"
                        y3="-1.227782"
                        z3="0.506014"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.919113"
                        y3="1.264784"
                        z3="-0.100943"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.410156"
                        y3="0.13706"
                        z3="-0.853762"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.898955"
                        y3="-0.135703"
                        z3="-0.572896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.578837"
                        y3="-1.127803"
                        z3="-0.646344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.001177"
                        y3="-2.312017"
                        z3="0.827582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.751952"
                        y3="1.062043"
                        z3="-0.975719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.190909"
                        y3="-0.55796"
                        z3="0.86254"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.404725"
                        y3="-2.004119"
                        z3="0.360437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.039997"
                        y3="-2.580327"
                        z3="2.326002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.766437"
                        y3="1.87034"
                        z3="-0.449452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.121353"
                        y3="-2.921163"
                        z3="-0.39596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.027994"
                        y3="-0.808766"
                        z3="0.715001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.056985"
                        y3="-1.467094"
                        z3="-0.43199"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.429513"
                        y3="-2.657036"
                        z3="-0.785544"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.331905"
                        y3="-0.548247"
                        z3="0.327881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.683943"
                        y3="3.696414"
                        z3="0.081389"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.458172"
                        y3="-1.161797"
                        z3="-0.870483"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.463681"
                        y3="4.999525"
                        z3="0.817594"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.958733"
                        y3="3.001209"
                        z3="0.515581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.328789"
                        y3="0.363646"
                        z3="-1.92022"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.165741"
                        y3="-0.968655"
                        z3="-1.228836"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.351974"
                        y3="-3.204664"
                        z3="0.308243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.810219"
                        y3="0.805763"
                        z3="-0.917413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.591077"
                        y3="1.919825"
                        z3="-0.320469"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.543049"
                        y3="1.37722"
                        z3="-1.999222"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.917605"
                        y3="0.211106"
                        z3="1.588435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.67577"
                        y3="-1.477887"
                        z3="1.138591"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.25937"
                        y3="-0.740537"
                        z3="0.982165"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.943717"
                        y3="-0.447326"
                        z3="1.14628"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.442238"
                        y3="1.610624"
                        z3="0.690197"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.636101"
                        y3="-3.395853"
                        z3="2.579082"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.043575"
                        y3="-2.861512"
                        z3="2.646117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.268585"
                        y3="-1.701391"
                        z3="2.895118"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.657387"
                        y3="-3.857578"
                        z3="-0.683791"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.497175"
                        y3="-0.070565"
                        z3="1.306731"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.966845"
                        y3="-3.390238"
                        z3="-1.375449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.796578"
                        y3="0.385941"
                        z3="0.62252"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.715607"
                        y3="3.892941"
                        z3="-0.992938"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.463467"
                        y3="-0.469663"
                        z3="-1.715108"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.985911"
                        y3="-2.061795"
                        z3="-1.183898"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.034843"
                        y3="-0.693615"
                        z3="-0.072515"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.460694"
                        y3="5.486145"
                        z3="0.505603"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.286009"
                        y3="5.680194"
                        z3="0.599611"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.431257"
                        y3="4.850126"
                        z3="1.897905"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.80441"
                        y3="3.672166"
                        z3="0.361979"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.926499"
                        y3="2.742507"
                        z3="1.575269"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.152306"
                        y3="2.097485"
                        z3="-0.05879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.5796,-2.0021,-1.5102;.4754,2.8788,.3681;.0883,1.5304,-1.4039;.9131,-1.2278,.506;1.9191,1.2648,-.1009;2.4102,.1371,-.8538;3.899,-.1357,-.5729;1.5788,-1.1278,-.6463;.0012,-2.312,.8276;4.752,1.062,-.9757;4.1909,-.558,.8625;-1.4047,-2.0041,.3604;.04,-2.5803,2.326;.7664,1.8703,-.4495;-2.1214,-2.9212,-.396;-2.028,-.8088,.715;-4.057,-1.4671,-.432;-3.4295,-2.657,-.7855;-3.3319,-.5482,.3279;-.6839,3.6964,.0814;-5.4582,-1.1618,-.8705;-.4637,4.9995,.8176;-1.9587,3.0012,.5156;2.3288,.3636,-1.9202;4.1657,-.9687,-1.2288;.352,-3.2047,.3082;5.8102,.8058,-.9174;4.5911,1.9198,-.3205;4.543,1.3772,-1.9992;3.9176,.2111,1.5884;3.6758,-1.4779,1.1386;5.2594,-.7405,.9822;.9437,-.4473,1.1463;2.4422,1.6106,.6902;-.6361,-3.3959,2.5791;1.0436,-2.8615,2.6461;-.2686,-1.7014,2.8951;-1.6574,-3.8576,-.6838;-1.4972,-.0706,1.3067;-3.9668,-3.3902,-1.3754;-3.7966,.3859,.6225;-.7156,3.8929,-.9929;-5.4635,-.4697,-1.7151;-5.9859,-2.0618,-1.1839;-6.0348,-.6936,-.0725;.4607,5.4861,.5056;-1.286,5.6802,.5996;-.4313,4.8501,1.8979;-2.8044,3.6722,.362;-1.9265,2.7425,1.5753;-2.1523,2.0975,-.0588;</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">1435</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">174</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1105</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2068.2469427901 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.886e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.422 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">0.198 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.625 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="1.57958992"
                                 y3="-2.0021243"
                                 z3="-1.5101616">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.47542407"
                                 y3="2.8787833"
                                 z3="0.36809354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.08829952"
                                 y3="1.53041541"
                                 z3="-1.40385437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.91308902"
                                 y3="-1.22778193"
                                 z3="0.5060144">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.91911265"
                                 y3="1.26478404"
                                 z3="-0.1009426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.41015587"
                                 y3="0.13706021"
                                 z3="-0.85376177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.89895503"
                                 y3="-0.13570344"
                                 z3="-0.57289586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.5788368"
                                 y3="-1.12780277"
                                 z3="-0.64634419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0011768"
                                 y3="-2.31201708"
                                 z3="0.82758201">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.75195223"
                                 y3="1.06204341"
                                 z3="-0.97571892">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.19090878"
                                 y3="-0.55796005"
                                 z3="0.86253954">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.40472463"
                                 y3="-2.00411877"
                                 z3="0.36043697">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.0399975"
                                 y3="-2.58032702"
                                 z3="2.32600241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.7664365"
                                 y3="1.87033973"
                                 z3="-0.44945151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.12135335"
                                 y3="-2.92116335"
                                 z3="-0.39595978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.0279943"
                                 y3="-0.80876596"
                                 z3="0.71500083">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.05698498"
                                 y3="-1.46709366"
                                 z3="-0.43199045">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.4295132"
                                 y3="-2.657036"
                                 z3="-0.78554393">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.3319054"
                                 y3="-0.54824705"
                                 z3="0.32788135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.68394334"
                                 y3="3.6964136"
                                 z3="0.08138879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.45817224"
                                 y3="-1.16179692"
                                 z3="-0.87048256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.46368147"
                                 y3="4.99952459"
                                 z3="0.81759368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.95873295"
                                 y3="3.00120867"
                                 z3="0.51558148">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.32878933"
                                 y3="0.36364639"
                                 z3="-1.92022014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.16574099"
                                 y3="-0.96865498"
                                 z3="-1.22883617">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.35197422"
                                 y3="-3.20466399"
                                 z3="0.30824303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.81021931"
                                 y3="0.80576344"
                                 z3="-0.91741321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.59107664"
                                 y3="1.91982542"
                                 z3="-0.32046926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.54304855"
                                 y3="1.37722041"
                                 z3="-1.99922207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.91760541"
                                 y3="0.21110612"
                                 z3="1.5884354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.67576993"
                                 y3="-1.47788653"
                                 z3="1.13859105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.25937024"
                                 y3="-0.74053663"
                                 z3="0.98216509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.94371718"
                                 y3="-0.44732618"
                                 z3="1.14627978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.44223773"
                                 y3="1.61062406"
                                 z3="0.69019742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.63610075"
                                 y3="-3.39585344"
                                 z3="2.5790821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.04357508"
                                 y3="-2.86151166"
                                 z3="2.64611742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.26858515"
                                 y3="-1.70139112"
                                 z3="2.89511781">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.65738732"
                                 y3="-3.85757777"
                                 z3="-0.68379116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.49717452"
                                 y3="-0.07056529"
                                 z3="1.30673089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.96684521"
                                 y3="-3.39023776"
                                 z3="-1.37544903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.79657826"
                                 y3="0.38594052"
                                 z3="0.62251953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.71560744"
                                 y3="3.89294052"
                                 z3="-0.99293836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.46346667"
                                 y3="-0.46966297"
                                 z3="-1.71510777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.9859109"
                                 y3="-2.06179456"
                                 z3="-1.18389847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.03484305"
                                 y3="-0.69361535"
                                 z3="-0.07251466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.4606944"
                                 y3="5.48614539"
                                 z3="0.50560267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.28600901"
                                 y3="5.68019415"
                                 z3="0.59961082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.43125746"
                                 y3="4.85012625"
                                 z3="1.89790546">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.80441003"
                                 y3="3.67216613"
                                 z3="0.36197854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.92649855"
                                 y3="2.74250704"
                                 z3="1.57526861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.15230646"
                                 y3="2.09748477"
                                 z3="-0.05879001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                        </bondArray>
                        <formula concise="C18H28N2O3">
                           <atomArray count="18 28 2 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.20419999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.5796,-2.0021,-1.5102;.4754,2.8788,.3681;.0883,1.5304,-1.4039;.9131,-1.2278,.506;1.9191,1.2648,-.1009;2.4102,.1371,-.8538;3.899,-.1357,-.5729;1.5788,-1.1278,-.6463;.0012,-2.312,.8276;4.752,1.062,-.9757;4.1909,-.558,.8625;-1.4047,-2.0041,.3604;.04,-2.5803,2.326;.7664,1.8703,-.4495;-2.1214,-2.9212,-.396;-2.028,-.8088,.715;-4.057,-1.4671,-.432;-3.4295,-2.657,-.7855;-3.3319,-.5482,.3279;-.6839,3.6964,.0814;-5.4582,-1.1618,-.8705;-.4637,4.9995,.8176;-1.9587,3.0012,.5156;2.3288,.3636,-1.9202;4.1657,-.9687,-1.2288;.352,-3.2047,.3082;5.8102,.8058,-.9174;4.5911,1.9198,-.3205;4.543,1.3772,-1.9992;3.9176,.2111,1.5884;3.6758,-1.4779,1.1386;5.2594,-.7405,.9822;.9437,-.4473,1.1463;2.4422,1.6106,.6902;-.6361,-3.3959,2.5791;1.0436,-2.8615,2.6461;-.2686,-1.7014,2.8951;-1.6574,-3.8576,-.6838;-1.4972,-.0706,1.3067;-3.9668,-3.3902,-1.3754;-3.7966,.3859,.6225;-.7156,3.8929,-.9929;-5.4635,-.4697,-1.7151;-5.9859,-2.0618,-1.1839;-6.0348,-.6936,-.0725;.4607,5.4861,.5056;-1.286,5.6802,.5996;-.4313,4.8501,1.8979;-2.8044,3.6722,.362;-1.9265,2.7425,1.5753;-2.1523,2.0975,-.0588;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.57959"
                        y3="-2.002124"
                        z3="-1.510162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.475424"
                        y3="2.878783"
                        z3="0.368094"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0883"
                        y3="1.530415"
                        z3="-1.403854"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.913089"
                        y3="-1.227782"
                        z3="0.506014"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.919113"
                        y3="1.264784"
                        z3="-0.100943"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.410156"
                        y3="0.13706"
                        z3="-0.853762"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.898955"
                        y3="-0.135703"
                        z3="-0.572896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.578837"
                        y3="-1.127803"
                        z3="-0.646344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.001177"
                        y3="-2.312017"
                        z3="0.827582"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.751952"
                        y3="1.062043"
                        z3="-0.975719"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.190909"
                        y3="-0.55796"
                        z3="0.86254"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.404725"
                        y3="-2.004119"
                        z3="0.360437"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.039997"
                        y3="-2.580327"
                        z3="2.326002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.766437"
                        y3="1.87034"
                        z3="-0.449452"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.121353"
                        y3="-2.921163"
                        z3="-0.39596"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.027994"
                        y3="-0.808766"
                        z3="0.715001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.056985"
                        y3="-1.467094"
                        z3="-0.43199"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.429513"
                        y3="-2.657036"
                        z3="-0.785544"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.331905"
                        y3="-0.548247"
                        z3="0.327881"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.683943"
                        y3="3.696414"
                        z3="0.081389"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.458172"
                        y3="-1.161797"
                        z3="-0.870483"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.463681"
                        y3="4.999525"
                        z3="0.817594"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.958733"
                        y3="3.001209"
                        z3="0.515581"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.328789"
                        y3="0.363646"
                        z3="-1.92022"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.165741"
                        y3="-0.968655"
                        z3="-1.228836"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.351974"
                        y3="-3.204664"
                        z3="0.308243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.810219"
                        y3="0.805763"
                        z3="-0.917413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.591077"
                        y3="1.919825"
                        z3="-0.320469"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.543049"
                        y3="1.37722"
                        z3="-1.999222"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.917605"
                        y3="0.211106"
                        z3="1.588435"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.67577"
                        y3="-1.477887"
                        z3="1.138591"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.25937"
                        y3="-0.740537"
                        z3="0.982165"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.943717"
                        y3="-0.447326"
                        z3="1.14628"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.442238"
                        y3="1.610624"
                        z3="0.690197"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.636101"
                        y3="-3.395853"
                        z3="2.579082"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.043575"
                        y3="-2.861512"
                        z3="2.646117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.268585"
                        y3="-1.701391"
                        z3="2.895118"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.657387"
                        y3="-3.857578"
                        z3="-0.683791"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.497175"
                        y3="-0.070565"
                        z3="1.306731"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.966845"
                        y3="-3.390238"
                        z3="-1.375449"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.796578"
                        y3="0.385941"
                        z3="0.62252"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.715607"
                        y3="3.892941"
                        z3="-0.992938"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.463467"
                        y3="-0.469663"
                        z3="-1.715108"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.985911"
                        y3="-2.061795"
                        z3="-1.183898"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.034843"
                        y3="-0.693615"
                        z3="-0.072515"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.460694"
                        y3="5.486145"
                        z3="0.505603"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.286009"
                        y3="5.680194"
                        z3="0.599611"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.431257"
                        y3="4.850126"
                        z3="1.897905"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.80441"
                        y3="3.672166"
                        z3="0.361979"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.926499"
                        y3="2.742507"
                        z3="1.575269"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.152306"
                        y3="2.097485"
                        z3="-0.05879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.5796,-2.0021,-1.5102;.4754,2.8788,.3681;.0883,1.5304,-1.4039;.9131,-1.2278,.506;1.9191,1.2648,-.1009;2.4102,.1371,-.8538;3.899,-.1357,-.5729;1.5788,-1.1278,-.6463;.0012,-2.312,.8276;4.752,1.062,-.9757;4.1909,-.558,.8625;-1.4047,-2.0041,.3604;.04,-2.5803,2.326;.7664,1.8703,-.4495;-2.1214,-2.9212,-.396;-2.028,-.8088,.715;-4.057,-1.4671,-.432;-3.4295,-2.657,-.7855;-3.3319,-.5482,.3279;-.6839,3.6964,.0814;-5.4582,-1.1618,-.8705;-.4637,4.9995,.8176;-1.9587,3.0012,.5156;2.3288,.3636,-1.9202;4.1657,-.9687,-1.2288;.352,-3.2047,.3082;5.8102,.8058,-.9174;4.5911,1.9198,-.3205;4.543,1.3772,-1.9992;3.9176,.2111,1.5884;3.6758,-1.4779,1.1386;5.2594,-.7405,.9822;.9437,-.4473,1.1463;2.4422,1.6106,.6902;-.6361,-3.3959,2.5791;1.0436,-2.8615,2.6461;-.2686,-1.7014,2.8951;-1.6574,-3.8576,-.6838;-1.4972,-.0706,1.3067;-3.9668,-3.3902,-1.3754;-3.7966,.3859,.6225;-.7156,3.8929,-.9929;-5.4635,-.4697,-1.7151;-5.9859,-2.0618,-1.1839;-6.0348,-.6936,-.0725;.4607,5.4861,.5056;-1.286,5.6802,.5996;-.4313,4.8501,1.8979;-2.8044,3.6722,.362;-1.9265,2.7425,1.5753;-2.1523,2.0975,-.0588;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3021</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2309.9707</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1371.7488</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1038.15684218</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2068.24694279</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3106.40378497</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5522.29075588</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2415.88697090</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05715688</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2071.55775828</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1033.40091609</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00460221</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">86.999718352992</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">86.999718352992</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">173.999436705984</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-101.565442300311</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1105">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104</array>
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                            dictRef="cc:energy"
                            size="1105"
                            units="nonsi:electronvolt">-524.5239 -522.8212 -522.6235 -393.2098 -393.1421 -283.9001 -282.5612 -281.2651 -280.9283 -280.7963 -279.9218 -279.8797 -279.8015 -279.6107 -279.6010 -279.5382 -279.5310 -279.2653 -279.2173 -279.1742 -279.1282 -279.1233 -279.1030 -33.6680 -31.7505 -31.0469 -28.9866 -28.4858 -26.6714 -25.3996 -24.7569 -24.6246 -23.5402 -23.4132 -22.5257 -21.8597 -21.6865 -21.6360 -20.4794 -20.1083 -19.6431 -19.0940 -18.8270 -18.5115 -18.4021 -17.8540 -17.2223 -16.6866 -16.3255 -15.9528 -15.6880 -15.4081 -15.2410 -15.0572 -14.9653 -14.7604 -14.6039 -14.4162 -14.2521 -14.1435 -14.0382 -13.9262 -13.7047 -13.3841 -13.2514 -13.1229 -13.0493 -12.9689 -12.8415 -12.7808 -12.6341 -12.3512 -12.2555 -12.1460 -11.7712 -11.6986 -11.6809 -11.5153 -11.5037 -11.4815 -10.9876 -10.7019 -10.5493 -9.7894 -9.4787 -9.2602 -8.7567 1.7060 1.7788 2.5974 2.9939 3.2897 3.5633 3.6493 3.8059 3.9389 4.2438 4.3314 4.5110 4.6411 4.7802 4.8042 4.9781 5.0321 5.1920 5.2461 5.2814 5.4082 5.5006 5.6687 5.7517 5.9007 6.0299 6.1005 6.2204 6.2891 6.3174 6.3866 6.4702 6.5233 6.5971 6.7643 6.8363 6.9891 7.0948 7.1458 7.2611 7.3222 7.6028 7.7083 7.7871 7.9632 8.0324 8.1623 8.2160 8.3400 8.4606 8.5826 8.6852 8.8618 8.8894 9.0828 9.2509 9.3695 9.5270 9.5718 9.6282 9.8137 9.9581 10.0610 10.2022 10.4007 10.5022 10.5493 10.6455 10.8092 10.8587 11.1334 11.1702 11.2243 11.3042 11.3528 11.4342 11.6552 11.8652 12.0612 12.1434 12.1847 12.2423 12.4093 12.6037 12.7135 12.8276 12.9559 13.0550 13.2781 13.3430 13.3978 13.4494 13.5765 13.7107 13.7376 13.8915 14.0123 14.0401 14.0766 14.1703 14.3133 14.3616 14.4533 14.5091 14.6047 14.7710 14.7968 14.8455 14.9921 15.0146 15.0919 15.1215 15.2273 15.2448 15.3219 15.3887 15.5459 15.6216 15.6490 15.7452 15.9022 15.9908 16.0376 16.2113 16.2520 16.4838 16.5947 16.7079 16.7713 16.9238 16.9538 17.0900 17.2321 17.4323 17.5251 17.6560 17.8248 17.9866 18.2516 18.3506 18.4225 18.4538 18.6333 18.7581 18.8599 19.0645 19.1560 19.4247 19.4324 19.5067 19.8092 20.1208 20.2155 20.4913 20.5828 20.7144 20.8383 20.9556 21.0990 21.3629 21.4760 21.5820 21.6279 21.9966 22.0958 22.2720 22.4978 22.6080 22.7399 22.9373 23.0429 23.0601 23.2665 23.3784 23.6527 23.8910 24.0039 24.2494 24.3436 24.5501 24.6159 24.6879 24.8604 25.0802 25.2794 25.4465 25.5702 25.6542 25.8287 25.9393 26.1780 26.3866 26.5318 26.6651 26.7314 26.8161 27.1003 27.2960 27.4179 27.5510 27.6696 27.7751 28.0967 28.1209 28.1338 28.4571 28.5324 28.5587 28.6408 28.7796 28.9267 29.0527 29.1394 29.1594 29.3692 29.3817 29.5857 29.6943 29.7154 29.9084 29.9658 30.1355 30.3362 30.3774 30.4778 30.6477 30.8147 30.9053 31.0600 31.2437 31.4074 31.6784 31.7517 31.9192 32.0050 32.0952 32.2638 32.6626 32.7760 32.8152 32.9591 33.0927 33.1796 33.2693 33.3351 33.5868 33.7114 33.8558 33.9714 34.1446 34.2112 34.3239 34.6904 34.9203 35.0458 35.0883 35.1794 35.3727 35.4909 35.6597 35.8000 35.9623 36.0254 36.2238 36.4009 36.5771 36.7426 36.8761 36.9955 37.1302 37.3118 37.4349 37.7578 37.8383 37.9291 38.0542 38.2405 38.3173 38.4414 38.7802 38.8057 38.8385 39.1107 39.3567 39.3919 39.5677 39.6496 39.7690 39.9747 40.1260 40.2554 40.3648 40.6356 40.7403 40.8842 41.1426 41.1607 41.2592 41.4666 41.5409 41.6350 41.7507 41.8548 42.0225 42.0968 42.2301 42.2715 42.3916 42.5541 42.6994 42.9334 42.9822 43.1399 43.2216 43.3058 43.4078 43.4805 43.5952 43.6975 43.8904 43.9848 44.0402 44.1136 44.2629 44.4505 44.5520 44.6701 44.8155 44.9906 45.0307 45.1346 45.2585 45.4626 45.6019 45.6339 45.7144 45.9143 46.0313 46.2265 46.2799 46.4427 46.5401 46.6785 46.8404 47.1636 47.2045 47.2930 47.4743 47.7458 47.8391 47.9615 48.1137 48.3941 48.5373 48.7329 48.8777 49.0249 49.1614 49.6554 49.7701 50.0122 50.1653 50.4196 50.5432 50.6379 51.4166 51.6485 51.6576 51.9091 52.2535 52.3636 52.8681 53.0802 53.4285 53.7224 54.2211 54.2868 54.4226 54.6557 54.8430 55.2724 55.4160 55.6459 56.0634 56.2596 56.7550 56.9605 57.2400 57.5040 57.7803 58.1574 58.2599 58.4549 58.7107 58.8753 59.1010 59.1931 59.4739 59.7276 59.8221 60.0170 60.1945 60.4405 60.6412 61.0782 61.2303 61.3786 61.6160 61.7937 62.0377 62.2424 62.6219 63.1208 63.3402 63.4418 63.8113 63.9561 64.1995 64.3013 64.5840 65.1098 65.2915 65.7997 65.9006 66.3660 66.7454 66.9859 67.1212 67.2304 67.6179 68.0218 68.1813 68.4887 68.5845 68.9990 69.2740 69.5593 69.7300 69.7956 70.3987 70.4305 70.7185 70.8741 71.3116 71.3351 71.5057 71.7021 71.8375 72.0871 72.1905 72.4771 72.5690 72.7887 72.8239 72.9325 73.3932 73.7526 73.8741 74.1570 74.5277 74.8057 74.9603 75.1960 75.5535 75.8262 76.0269 76.0820 76.3360 76.5127 76.6754 77.0951 77.1922 77.5213 77.5634 77.8769 78.0851 78.1610 78.2166 78.5335 78.6492 78.7612 78.9134 78.9637 79.1203 79.2858 79.4527 79.5542 79.7128 79.7429 79.8822 79.9647 80.0404 80.0951 80.1475 80.5641 80.5910 80.7459 80.8883 81.0625 81.1481 81.3991 81.5087 81.6576 81.7990 81.9999 82.0821 82.3609 82.4293 82.5669 82.6921 82.8407 83.0876 83.2497 83.3621 83.3937 83.7968 83.8654 84.0469 84.1157 84.1710 84.4361 84.5733 84.6516 84.7145 84.8043 85.0358 85.1784 85.2938 85.4010 85.4846 85.6427 85.7839 85.8679 85.9557 86.0301 86.2416 86.3120 86.4894 86.6073 86.8852 86.9613 87.0395 87.2590 87.3848 87.4750 87.6572 87.7083 88.0021 88.0216 88.1688 88.3215 88.3541 88.5286 88.6112 88.7993 88.9520 89.1486 89.2785 89.4421 89.5031 89.6316 89.7990 89.9365 90.0600 90.1920 90.3626 90.6512 90.7114 90.8353 91.0160 91.1366 91.2301 91.5798 91.7133 91.7923 92.0029 92.0998 92.2850 92.3484 92.4927 92.6828 92.8858 92.9570 93.2555 93.3193 93.5425 93.6029 93.6532 93.8694 93.9644 94.0732 94.3343 94.3872 94.4446 94.4755 94.6929 94.7012 94.9432 95.0209 95.1632 95.3239 95.4490 95.7597 95.7741 95.8461 96.1313 96.2902 96.5381 96.6908 96.7261 96.8883 97.0399 97.1161 97.3252 97.5213 97.6308 97.6881 97.8473 98.0932 98.1666 98.4133 98.5148 98.5594 98.7439 98.8291 98.9061 99.1093 99.3279 99.3728 99.4679 99.5403 99.7118 99.8512 100.0867 100.1211 100.2079 100.2553 100.4260 100.4910 100.8177 100.8769 100.9712 101.2269 101.3070 101.4297 101.6504 101.7692 102.0045 102.0221 102.1019 102.6718 102.7982 102.9952 103.0909 103.2912 103.5135 103.6293 103.8959 104.1268 104.1551 104.4685 104.5310 104.8538 105.0535 105.2731 105.4202 105.6829 105.7367 105.7873 105.9417 106.2569 106.3726 106.3931 106.6592 106.8542 106.9865 107.2829 107.3944 107.5685 107.7300 107.9636 108.1645 108.2930 108.4131 108.6211 108.7113 108.9820 109.0232 109.1936 109.3026 109.5127 109.5716 109.7038 109.9339 110.0738 110.1874 110.2669 110.3389 110.5729 110.7582 110.8838 110.9770 111.0813 111.2710 111.3315 111.4505 111.6430 111.8057 112.0489 112.2213 112.3566 112.3647 112.6069 112.7928 112.9592 113.0510 113.2005 113.4450 113.5627 113.6792 113.8287 113.9394 114.0180 114.1634 114.4508 114.5313 114.6012 114.7323 114.9384 114.9694 115.1168 115.3104 115.4326 115.6633 115.7307 115.8640 115.9247 116.1130 116.1618 116.3603 116.5883 116.6716 116.7299 116.8461 116.9486 117.2346 117.2872 117.4149 117.6618 117.8546 118.0251 118.1522 118.2830 118.5890 118.6689 118.8218 118.9346 119.2141 119.2926 119.4453 119.4673 119.7617 119.9325 120.0578 120.0845 120.2511 120.5352 120.6273 120.6905 121.0236 121.2219 121.3758 121.4301 121.4968 121.7790 121.9453 122.1198 122.3855 122.7422 122.8909 123.0557 123.1990 123.3157 123.5613 123.8267 123.9963 124.1964 124.4506 124.6433 125.1592 125.3020 125.5209 125.6982 125.8932 126.0629 126.2957 126.9060 127.1511 127.2182 127.2747 127.6050 127.7801 128.1272 128.2753 128.3469 128.5530 129.0000 129.3352 129.3438 129.4709 129.5500 129.6915 129.7102 130.0697 130.2528 130.7893 130.9006 131.2073 131.3726 131.8816 132.0993 132.2022 132.3297 132.5453 132.7237 132.7731 132.8772 132.9324 133.0765 133.2462 133.6094 133.8401 133.9488 133.9739 134.1833 134.3564 134.4512 134.5139 134.7025 135.0566 135.7281 136.1051 136.1431 136.5141 136.7693 136.9993 137.2355 137.3853 137.4090 137.6016 137.8777 138.3818 138.8537 138.9417 139.3593 139.3928 139.6224 139.7630 140.1373 140.4335 140.9098 141.0869 141.2923 141.6386 141.9312 142.1226 142.2068 142.7444 142.8909 143.3884 143.4875 143.5485 143.6786 144.0417 144.1803 144.4613 144.7560 144.9724 145.0402 145.4195 145.6846 145.7020 146.0701 146.2081 146.2708 146.6197 146.8113 146.8521 147.3480 147.5439 147.7306 147.7790 148.0726 148.1716 148.2959 148.4973 148.6589 148.8142 149.0100 149.1079 149.2070 149.3349 149.4528 149.5297 149.9868 150.1560 150.3809 150.5461 150.6811 150.8498 150.9719 151.1752 151.3982 151.4510 151.8581 152.1473 152.2495 152.3797 152.6173 152.7561 153.0445 153.3767 153.5616 153.7674 153.8421 154.1345 154.4447 154.7118 154.9341 155.1709 155.3084 155.7831 155.9887 156.1589 156.7688 157.0488 157.0834 157.2585 157.4800 157.6380 157.8396 157.9093 158.1158 158.3157 158.3539 158.4597 158.5760 158.8857 159.0926 159.6399 159.9804 160.0042 160.2451 160.7165 161.1878 161.7631 162.1747 162.5799 162.6647 163.9565 165.0101 165.3309 166.3660 168.0278 168.2046 168.6530 170.0127 171.9808 172.7994 172.8931 173.4830 175.0391 177.5142 177.6526 177.8281 178.7258 179.0224 181.3145 181.5893 181.7116 183.2679 185.0023 186.7182 187.2741 189.1116 189.2484 189.8097 193.6375 194.6172 195.9645 196.2154 199.3192 200.1613 206.7701 207.7427 618.5571 631.4042 631.8919 633.8676 635.1270 635.6914 636.7619 637.9203 638.4867 644.9545 646.1411 646.2658 646.4961 647.0543 648.3711 649.0542 650.1139 659.1985 903.7866 904.7513 1199.2053 1200.5238 1212.6895</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.569401 -0.336574 -0.557195 -0.179760 -0.253841 0.100942 0.064527 0.279164 0.172800 -0.299080 -0.305597 0.027247 -0.282504 0.522783 -0.181918 -0.241550 -0.021816 -0.167858 -0.190424 0.175820 -0.209181 -0.260835 -0.281588 0.109669 0.050996 0.080177 0.098455 0.085839 0.096894 0.088160 0.090770 0.102316 0.182123 0.186078 0.100344 0.104432 0.096056 0.143052 0.155419 0.142138 0.153377 0.068883 0.103796 0.093382 0.098653 0.098393 0.092687 0.089814 0.107579 0.094856 0.081503</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.5694 8.3366 8.5572 7.1798 7.2538 5.8991 5.9355 5.7208 5.8272 6.2991 6.3056 5.9728 6.2825 5.4772 6.1819 6.2416 6.0218 6.1679 6.1904 5.8242 6.2092 6.2608 6.2816 0.8903 0.9490 0.9198 0.9015 0.9142 0.9031 0.9118 0.9092 0.8977 0.8179 0.8139 0.8997 0.8956 0.9039 0.8569 0.8446 0.8579 0.8466 0.9311 0.8962 0.9066 0.9013 0.9016 0.9073 0.9102 0.8924 0.9051 0.9185</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.5694 -0.3366 -0.5572 -0.1798 -0.2538 0.1009 0.0645 0.2792 0.1728 -0.2991 -0.3056 0.0272 -0.2825 0.5228 -0.1819 -0.2416 -0.0218 -0.1679 -0.1904 0.1758 -0.2092 -0.2608 -0.2816 0.1097 0.0510 0.0802 0.0985 0.0858 0.0969 0.0882 0.0908 0.1023 0.1821 0.1861 0.1003 0.1044 0.0961 0.1431 0.1554 0.1421 0.1534 0.0689 0.1038 0.0934 0.0987 0.0984 0.0927 0.0898 0.1076 0.0949 0.0815</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.9455 2.0870 1.9392 3.1977 3.1826 3.7833 3.7992 4.1977 3.7613 3.9432 3.9474 3.5581 3.9494 4.2921 3.9739 3.9459 3.7604 3.9145 3.9208 3.8232 3.9036 3.9446 3.8881 1.0388 1.0309 1.0375 1.0039 1.0050 1.0038 1.0029 1.0149 1.0040 1.0158 1.0162 1.0054 1.0059 0.9996 1.0029 0.9934 1.0004 0.9933 1.0183 0.9930 1.0036 0.9991 1.0077 1.0050 1.0058 1.0086 1.0034 1.0228</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.9455 2.0870 1.9392 3.1977 3.1826 3.7833 3.7992 4.1977 3.7613 3.9432 3.9474 3.5581 3.9494 4.2921 3.9739 3.9459 3.7604 3.9145 3.9208 3.8232 3.9036 3.9446 3.8881 1.0388 1.0309 1.0375 1.0039 1.0050 1.0038 1.0029 1.0149 1.0040 1.0158 1.0162 1.0054 1.0059 0.9996 1.0029 0.9934 1.0004 0.9933 1.0183 0.9930 1.0036 0.9991 1.0077 1.0050 1.0058 1.0086 1.0034 1.0228</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 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="51">1.8412 1.1922 0.8417 1.7569 1.3210 0.8675 0.9473 0.8981 1.2698 0.9520 0.9135 0.9296 1.0040 0.9464 0.9313 0.9988 0.8725 0.9593 1.0309 0.9980 0.9860 0.9949 0.9856 0.9897 0.9937 1.3813 1.3310 0.9905 0.9983 0.9763 1.4576 0.9852 1.4703 0.9746 1.3878 1.3766 0.9531 0.9913 0.9822 0.9614 0.9527 1.0104 0.9736 0.9967 0.9932 0.9943 0.9870 0.9863 0.9878 0.9820 0.9886</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 7 1 13 1 19 2 13 3 7 3 8 3 32 4 5 4 13 4 33 5 6 5 7 5 23 6 9 6 10 6 24 8 11 8 12 8 25 9 26 9 27 9 28 10 29 10 30 10 31 11 14 11 15 12 34 12 35 12 36 14 17 14 37 15 18 15 38 16 17 16 18 16 20 17 39 18 40 19 21 19 22 19 41 20 42 20 43 20 44 21 45 21 46 21 47 22 48 22 49 22 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.026807572</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1038.183649755382</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1.95203 -1.59062 0.36141 8.64187 -6.88338 1.75849 9.16801 -6.21129 2.95672</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.45907</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.79225</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
