<?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="2.238229"
                        y3="-1.702132"
                        z3="-1.631723"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.210506"
                        y3="2.855861"
                        z3="0.247918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.338668"
                        y3="1.539337"
                        z3="-1.585429"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.980834"
                        y3="-1.178467"
                        z3="0.174488"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.868975"
                        y3="1.405349"
                        z3="0.077481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.670216"
                        y3="0.403767"
                        z3="-0.58503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.012577"
                        y3="0.24335"
                        z3="0.156431"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.930863"
                        y3="-0.927558"
                        z3="-0.733503"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.118907"
                        y3="-2.349706"
                        z3="0.166026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.866886"
                        y3="-0.330492"
                        z3="1.563038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.019857"
                        y3="-0.56664"
                        z3="-0.650287"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.329274"
                        y3="-1.911598"
                        z3="0.148043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.448047"
                        y3="-3.277487"
                        z3="1.328816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.764309"
                        y3="1.910767"
                        z3="-0.509904"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.095174"
                        y3="-2.062343"
                        z3="-1.00155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.926745"
                        y3="-1.324946"
                        z3="1.26202"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.017678"
                        y3="-1.054457"
                        z3="0.069779"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.418823"
                        y3="-1.643599"
                        z3="-1.039096"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.246703"
                        y3="-0.904655"
                        z3="1.222067"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.049635"
                        y3="3.426866"
                        z3="-0.162526"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.43509"
                        y3="-0.566904"
                        z3="0.024596"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.169345"
                        y3="4.739107"
                        z3="0.581413"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.187881"
                        y3="2.47569"
                        z3="0.154401"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.894753"
                        y3="0.730778"
                        z3="-1.605098"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.410382"
                        y3="1.260817"
                        z3="0.242852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.321208"
                        y3="-2.880742"
                        z3="-0.764143"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.827214"
                        y3="-0.294633"
                        z3="2.07906"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.54906"
                        y3="-1.374648"
                        z3="1.54346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.155662"
                        y3="0.221674"
                        z3="2.18069"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.124376"
                        y3="-0.186513"
                        z3="-1.667834"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.00122"
                        y3="-0.511329"
                        z3="-0.177336"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.748584"
                        y3="-1.620726"
                        z3="-0.711411"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.808571"
                        y3="-0.486136"
                        z3="0.889278"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.209669"
                        y3="1.835685"
                        z3="0.924369"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.476257"
                        y3="-3.633021"
                        z3="1.252137"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.336468"
                        y3="-2.778879"
                        z3="2.292897"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.208882"
                        y3="-4.147908"
                        z3="1.323242"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.655416"
                        y3="-2.515953"
                        z3="-1.882482"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.362123"
                        y3="-1.191887"
                        z3="2.178203"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.992647"
                        y3="-1.778774"
                        z3="-1.948748"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.68566"
                        y3="-0.450643"
                        z3="2.103398"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.018732"
                        y3="3.623609"
                        z3="-1.237002"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.967628"
                        y3="-0.790138"
                        z3="0.949799"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.473541"
                        y3="0.516378"
                        z3="-0.112289"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.989634"
                        y3="-1.017509"
                        z3="-0.798245"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.205406"
                        y3="4.587096"
                        z3="1.661873"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.336824"
                        y3="5.4061"
                        z3="0.354095"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.08814"
                        y3="5.245638"
                        z3="0.28568"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.224854"
                        y3="2.248139"
                        z3="1.221291"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.10685"
                        y3="1.539604"
                        z3="-0.397341"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.137936"
                        y3="2.935201"
                        z3="-0.121752"/>
               </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 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a23" 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 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" 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:2.2382,-1.7021,-1.6317;.2105,2.8559,.2479;.3387,1.5393,-1.5854;.9808,-1.1785,.1745;1.869,1.4053,.0775;2.6702,.4038,-.585;4.0126,.2434,.1564;1.9309,-.9276,-.7335;.1189,-2.3497,.166;3.8669,-.3305,1.563;5.0199,-.5666,-.6503;-1.3293,-1.9116,.148;.448,-3.2775,1.3288;.7643,1.9108,-.5099;-2.0952,-2.0623,-1.0015;-1.9267,-1.3249,1.262;-4.0177,-1.0545,.0698;-3.4188,-1.6436,-1.0391;-3.2467,-.9047,1.2221;-1.0496,3.4269,-.1625;-5.4351,-.5669,.0246;-1.1693,4.7391,.5814;-2.1879,2.4757,.1544;2.8948,.7308,-1.6051;4.4104,1.2608,.2429;.3212,-2.8807,-.7641;4.8272,-.2946,2.0791;3.5491,-1.3746,1.5435;3.1557,.2217,2.1807;5.1244,-.1865,-1.6678;6.0012,-.5113,-.1773;4.7486,-1.6207,-.7114;.8086,-.4861,.8893;2.2097,1.8357,.9244;1.4763,-3.633,1.2521;.3365,-2.7789,2.2929;-.2089,-4.1479,1.3232;-1.6554,-2.516,-1.8825;-1.3621,-1.1919,2.1782;-3.9926,-1.7788,-1.9487;-3.6857,-.4506,2.1034;-1.0187,3.6236,-1.237;-5.9676,-.7901,.9498;-5.4735,.5164,-.1123;-5.9896,-1.0175,-.7982;-1.2054,4.5871,1.6619;-.3368,5.4061,.3541;-2.0881,5.2456,.2857;-2.2249,2.2481,1.2213;-2.1069,1.5396,-.3973;-3.1379,2.9352,-.1218;</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">2080.7013404900 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">6.049e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.420 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">0.199 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="2.23822935"
                                 y3="-1.70213157"
                                 z3="-1.63172255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.21050573"
                                 y3="2.85586103"
                                 z3="0.24791823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.33866775"
                                 y3="1.53933744"
                                 z3="-1.58542935">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.98083448"
                                 y3="-1.17846676"
                                 z3="0.17448798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.8689749"
                                 y3="1.40534927"
                                 z3="0.07748096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.67021582"
                                 y3="0.40376722"
                                 z3="-0.58502994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.01257729"
                                 y3="0.24334989"
                                 z3="0.15643089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.93086302"
                                 y3="-0.92755805"
                                 z3="-0.73350263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.11890657"
                                 y3="-2.34970569"
                                 z3="0.16602613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.86688638"
                                 y3="-0.33049151"
                                 z3="1.56303842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.01985734"
                                 y3="-0.56664025"
                                 z3="-0.65028725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.32927401"
                                 y3="-1.9115977"
                                 z3="0.14804326">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.44804738"
                                 y3="-3.27748705"
                                 z3="1.32881626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.76430912"
                                 y3="1.91076655"
                                 z3="-0.50990433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.09517354"
                                 y3="-2.06234274"
                                 z3="-1.00155038">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9267447"
                                 y3="-1.32494593"
                                 z3="1.26201966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.01767792"
                                 y3="-1.05445711"
                                 z3="0.06977921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.41882336"
                                 y3="-1.64359881"
                                 z3="-1.03909646">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.24670296"
                                 y3="-0.90465526"
                                 z3="1.22206685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.04963453"
                                 y3="3.42686643"
                                 z3="-0.1625259">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.43508959"
                                 y3="-0.56690363"
                                 z3="0.02459563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.1693449"
                                 y3="4.73910661"
                                 z3="0.58141292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.18788149"
                                 y3="2.47569049"
                                 z3="0.15440117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.89475328"
                                 y3="0.73077785"
                                 z3="-1.60509844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.41038168"
                                 y3="1.26081713"
                                 z3="0.24285227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.32120838"
                                 y3="-2.88074175"
                                 z3="-0.76414265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.82721357"
                                 y3="-0.29463254"
                                 z3="2.07905989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.54906035"
                                 y3="-1.37464847"
                                 z3="1.54345966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.15566193"
                                 y3="0.22167426"
                                 z3="2.18069005">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.12437621"
                                 y3="-0.18651306"
                                 z3="-1.66783363">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.00122043"
                                 y3="-0.51132876"
                                 z3="-0.1773356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.74858443"
                                 y3="-1.62072631"
                                 z3="-0.71141096">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.8085708"
                                 y3="-0.48613563"
                                 z3="0.88927813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.20966927"
                                 y3="1.83568548"
                                 z3="0.92436944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.47625652"
                                 y3="-3.63302122"
                                 z3="1.25213711">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.33646789"
                                 y3="-2.77887914"
                                 z3="2.2928975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.2088816"
                                 y3="-4.14790763"
                                 z3="1.32324228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.65541568"
                                 y3="-2.51595311"
                                 z3="-1.88248204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.36212254"
                                 y3="-1.19188671"
                                 z3="2.17820322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.9926472"
                                 y3="-1.77877351"
                                 z3="-1.94874751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.68565972"
                                 y3="-0.45064279"
                                 z3="2.10339802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.01873199"
                                 y3="3.6236086"
                                 z3="-1.23700192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.96762811"
                                 y3="-0.79013792"
                                 z3="0.9497988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.47354094"
                                 y3="0.51637811"
                                 z3="-0.11228874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.98963427"
                                 y3="-1.01750885"
                                 z3="-0.79824508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.20540615"
                                 y3="4.58709563"
                                 z3="1.66187303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.33682446"
                                 y3="5.4060998"
                                 z3="0.35409548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.08814044"
                                 y3="5.24563755"
                                 z3="0.28568024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.22485367"
                                 y3="2.24813893"
                                 z3="1.22129061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.10684957"
                                 y3="1.53960365"
                                 z3="-0.39734088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.13793618"
                                 y3="2.93520074"
                                 z3="-0.12175246">
                              <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 a33" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a23" 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 a48" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                           <bond atomRefs2="a23 a49" 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:2.2382,-1.7021,-1.6317;.2105,2.8559,.2479;.3387,1.5393,-1.5854;.9808,-1.1785,.1745;1.869,1.4053,.0775;2.6702,.4038,-.585;4.0126,.2433,.1564;1.9309,-.9276,-.7335;.1189,-2.3497,.166;3.8669,-.3305,1.563;5.0199,-.5666,-.6503;-1.3293,-1.9116,.148;.448,-3.2775,1.3288;.7643,1.9108,-.5099;-2.0952,-2.0623,-1.0016;-1.9267,-1.3249,1.262;-4.0177,-1.0545,.0698;-3.4188,-1.6436,-1.0391;-3.2467,-.9047,1.2221;-1.0496,3.4269,-.1625;-5.4351,-.5669,.0246;-1.1693,4.7391,.5814;-2.1879,2.4757,.1544;2.8948,.7308,-1.6051;4.4104,1.2608,.2429;.3212,-2.8807,-.7641;4.8272,-.2946,2.0791;3.5491,-1.3746,1.5435;3.1557,.2217,2.1807;5.1244,-.1865,-1.6678;6.0012,-.5113,-.1773;4.7486,-1.6207,-.7114;.8086,-.4861,.8893;2.2097,1.8357,.9244;1.4763,-3.633,1.2521;.3365,-2.7789,2.2929;-.2089,-4.1479,1.3232;-1.6554,-2.516,-1.8825;-1.3621,-1.1919,2.1782;-3.9926,-1.7788,-1.9487;-3.6857,-.4506,2.1034;-1.0187,3.6236,-1.237;-5.9676,-.7901,.9498;-5.4735,.5164,-.1123;-5.9896,-1.0175,-.7982;-1.2054,4.5871,1.6619;-.3368,5.4061,.3541;-2.0881,5.2456,.2857;-2.2249,2.2481,1.2213;-2.1068,1.5396,-.3973;-3.1379,2.9352,-.1218;</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 "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.238229"
                        y3="-1.702132"
                        z3="-1.631723"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.210506"
                        y3="2.855861"
                        z3="0.247918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.338668"
                        y3="1.539337"
                        z3="-1.585429"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.980834"
                        y3="-1.178467"
                        z3="0.174488"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.868975"
                        y3="1.405349"
                        z3="0.077481"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.670216"
                        y3="0.403767"
                        z3="-0.58503"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.012577"
                        y3="0.24335"
                        z3="0.156431"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.930863"
                        y3="-0.927558"
                        z3="-0.733503"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.118907"
                        y3="-2.349706"
                        z3="0.166026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.866886"
                        y3="-0.330492"
                        z3="1.563038"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.019857"
                        y3="-0.56664"
                        z3="-0.650287"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.329274"
                        y3="-1.911598"
                        z3="0.148043"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.448047"
                        y3="-3.277487"
                        z3="1.328816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.764309"
                        y3="1.910767"
                        z3="-0.509904"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.095174"
                        y3="-2.062343"
                        z3="-1.00155"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.926745"
                        y3="-1.324946"
                        z3="1.26202"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.017678"
                        y3="-1.054457"
                        z3="0.069779"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.418823"
                        y3="-1.643599"
                        z3="-1.039096"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.246703"
                        y3="-0.904655"
                        z3="1.222067"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.049635"
                        y3="3.426866"
                        z3="-0.162526"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.43509"
                        y3="-0.566904"
                        z3="0.024596"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.169345"
                        y3="4.739107"
                        z3="0.581413"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.187881"
                        y3="2.47569"
                        z3="0.154401"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.894753"
                        y3="0.730778"
                        z3="-1.605098"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.410382"
                        y3="1.260817"
                        z3="0.242852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.321208"
                        y3="-2.880742"
                        z3="-0.764143"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.827214"
                        y3="-0.294633"
                        z3="2.07906"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.54906"
                        y3="-1.374648"
                        z3="1.54346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.155662"
                        y3="0.221674"
                        z3="2.18069"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.124376"
                        y3="-0.186513"
                        z3="-1.667834"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.00122"
                        y3="-0.511329"
                        z3="-0.177336"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.748584"
                        y3="-1.620726"
                        z3="-0.711411"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.808571"
                        y3="-0.486136"
                        z3="0.889278"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.209669"
                        y3="1.835685"
                        z3="0.924369"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.476257"
                        y3="-3.633021"
                        z3="1.252137"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.336468"
                        y3="-2.778879"
                        z3="2.292897"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.208882"
                        y3="-4.147908"
                        z3="1.323242"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.655416"
                        y3="-2.515953"
                        z3="-1.882482"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.362123"
                        y3="-1.191887"
                        z3="2.178203"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.992647"
                        y3="-1.778774"
                        z3="-1.948748"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.68566"
                        y3="-0.450643"
                        z3="2.103398"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.018732"
                        y3="3.623609"
                        z3="-1.237002"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.967628"
                        y3="-0.790138"
                        z3="0.949799"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.473541"
                        y3="0.516378"
                        z3="-0.112289"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.989634"
                        y3="-1.017509"
                        z3="-0.798245"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.205406"
                        y3="4.587096"
                        z3="1.661873"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.336824"
                        y3="5.4061"
                        z3="0.354095"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.08814"
                        y3="5.245638"
                        z3="0.28568"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.224854"
                        y3="2.248139"
                        z3="1.221291"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.10685"
                        y3="1.539604"
                        z3="-0.397341"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.137936"
                        y3="2.935201"
                        z3="-0.121752"/>
               </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 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a23" 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 a48" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" 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:2.2382,-1.7021,-1.6317;.2105,2.8559,.2479;.3387,1.5393,-1.5854;.9808,-1.1785,.1745;1.869,1.4053,.0775;2.6702,.4038,-.585;4.0126,.2434,.1564;1.9309,-.9276,-.7335;.1189,-2.3497,.166;3.8669,-.3305,1.563;5.0199,-.5666,-.6503;-1.3293,-1.9116,.148;.448,-3.2775,1.3288;.7643,1.9108,-.5099;-2.0952,-2.0623,-1.0015;-1.9267,-1.3249,1.262;-4.0177,-1.0545,.0698;-3.4188,-1.6436,-1.0391;-3.2467,-.9047,1.2221;-1.0496,3.4269,-.1625;-5.4351,-.5669,.0246;-1.1693,4.7391,.5814;-2.1879,2.4757,.1544;2.8948,.7308,-1.6051;4.4104,1.2608,.2429;.3212,-2.8807,-.7641;4.8272,-.2946,2.0791;3.5491,-1.3746,1.5435;3.1557,.2217,2.1807;5.1244,-.1865,-1.6678;6.0012,-.5113,-.1773;4.7486,-1.6207,-.7114;.8086,-.4861,.8893;2.2097,1.8357,.9244;1.4763,-3.633,1.2521;.3365,-2.7789,2.2929;-.2089,-4.1479,1.3232;-1.6554,-2.516,-1.8825;-1.3621,-1.1919,2.1782;-3.9926,-1.7788,-1.9487;-3.6857,-.4506,2.1034;-1.0187,3.6236,-1.237;-5.9676,-.7901,.9498;-5.4735,.5164,-.1123;-5.9896,-1.0175,-.7982;-1.2054,4.5871,1.6619;-.3368,5.4061,.3541;-2.0881,5.2456,.2857;-2.2249,2.2481,1.2213;-2.1069,1.5396,-.3973;-3.1379,2.9352,-.1218;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2999</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2344.7493</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1380.1051</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">-1038.16399280</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2080.70134049</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3118.86533329</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5547.05333877</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2428.18800548</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04255292</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2071.55757169</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1033.39357889</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00461626</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">87.000066574361</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">87.000066574361</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">174.000133148722</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-101.560670693570</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">-524.4507 -522.7082 -522.4286 -393.1462 -393.0235 -283.7796 -282.4390 -281.2484 -280.8996 -280.7414 -279.9650 -279.9012 -279.8257 -279.6382 -279.6073 -279.5623 -279.5438 -279.2610 -279.2146 -279.2117 -279.1817 -279.1588 -279.0778 -33.6059 -31.6009 -30.9820 -28.9130 -28.3838 -26.6754 -25.3868 -24.7321 -24.6209 -23.5046 -23.4182 -22.4592 -21.8790 -21.6939 -21.6554 -20.5166 -20.0037 -19.6280 -19.2234 -18.6864 -18.5553 -18.1973 -17.8254 -17.1012 -16.6676 -16.2608 -15.7691 -15.7392 -15.4418 -15.3186 -15.1126 -14.8564 -14.8329 -14.4792 -14.3747 -14.1589 -14.0416 -13.9684 -13.8442 -13.7957 -13.3767 -13.2173 -13.1058 -13.0697 -12.9678 -12.8727 -12.7723 -12.6440 -12.4006 -12.1807 -12.1609 -11.7984 -11.7120 -11.6691 -11.6198 -11.4872 -11.4253 -10.8864 -10.5706 -10.2984 -9.5920 -9.4137 -9.2851 -8.7795 1.6682 1.7284 2.7376 2.9670 3.3689 3.4639 3.6461 3.8499 3.9020 4.2425 4.3310 4.4210 4.6064 4.7153 4.7849 4.8511 4.9316 5.0912 5.1606 5.1964 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19.8211 20.0697 20.1914 20.3156 20.5482 20.7895 20.8654 20.9561 21.0691 21.3058 21.4882 21.5914 21.7939 21.9672 22.1040 22.3760 22.5109 22.6163 22.7320 22.9043 22.9809 23.1761 23.5159 23.6325 23.7307 24.0261 24.1047 24.3312 24.4299 24.5131 24.8520 24.9194 24.9504 25.1820 25.3478 25.5442 25.6687 25.7672 26.1211 26.1780 26.2861 26.4142 26.7124 26.7545 26.8061 26.9611 27.0304 27.2080 27.2646 27.5503 27.5876 27.6409 27.7200 27.8668 28.1848 28.2545 28.4870 28.5608 28.7189 28.7712 28.8227 29.0553 29.1739 29.4202 29.5233 29.6069 29.6724 29.8204 30.0381 30.1211 30.1463 30.3496 30.5208 30.6207 30.8019 30.8552 30.9299 31.0901 31.2062 31.3380 31.7396 31.8017 31.8589 31.9635 32.0906 32.1845 32.3250 32.5226 32.6105 32.8786 33.0925 33.2379 33.2767 33.3979 33.5659 33.6169 33.8291 33.9136 34.0206 34.1842 34.3297 34.4126 34.6488 34.8489 34.9067 35.0359 35.2954 35.3597 35.4414 35.7941 35.8254 35.8907 36.1774 36.4863 36.5658 36.7110 36.9019 36.9701 37.1199 37.3399 37.3694 37.5316 37.6530 37.9273 38.0560 38.1379 38.1862 38.4206 38.5313 38.6888 38.8385 39.0224 39.0635 39.2888 39.3478 39.5641 39.7477 39.9111 39.9792 40.0881 40.2410 40.3658 40.4888 40.5985 40.6495 40.8779 41.1193 41.1713 41.3190 41.4589 41.6376 41.7518 41.7967 41.9781 42.1399 42.2566 42.3659 42.4757 42.5186 42.6264 42.8840 42.9773 43.1145 43.1546 43.1997 43.4830 43.5600 43.6704 43.8183 43.8509 43.9765 44.2077 44.2654 44.3136 44.5633 44.6237 44.7659 44.8131 44.9737 45.0317 45.2970 45.5227 45.6234 45.6244 45.7993 45.9243 46.0421 46.1607 46.3183 46.3580 46.5760 46.6616 46.7468 46.8213 47.1016 47.2419 47.4189 47.4574 47.6540 47.8652 47.9422 48.2095 48.3745 48.6733 48.7483 48.8864 49.1434 49.3141 49.3685 49.7678 50.1159 50.3189 50.5549 50.7462 50.8482 51.1797 51.4267 51.6028 51.9194 52.0612 52.2893 52.6020 53.2285 53.5272 53.7761 54.1617 54.2712 54.3447 54.8757 54.9423 55.2315 55.4893 55.8011 56.0786 56.4480 56.5941 56.8867 57.4467 57.6415 57.9537 58.1040 58.2189 58.5448 58.6258 58.8145 58.9946 59.1574 59.2732 59.4882 59.6773 60.0296 60.3683 60.4952 60.6013 60.7929 61.0036 61.4176 61.5483 61.8717 62.5564 62.8195 62.9756 63.0748 63.3149 63.4773 63.6669 63.7775 63.9298 64.2222 64.9113 65.0116 65.3265 65.6637 65.9412 66.3046 66.5655 66.9323 67.0062 67.2897 67.3946 67.8630 68.0231 68.4920 68.7220 68.8972 69.1003 69.4989 69.8444 69.9231 70.2488 70.4416 70.8176 71.2115 71.4033 71.5663 71.6389 71.8077 72.0616 72.2452 72.3930 72.4992 72.6941 72.9200 73.1757 73.3071 73.5446 73.6655 73.8239 74.0162 74.3985 74.6217 75.1019 75.2213 75.7216 75.7962 75.9381 76.0353 76.3474 76.6916 76.8469 76.9483 77.3929 77.5906 77.6389 77.8789 77.9895 78.0951 78.2793 78.5076 78.7577 78.8722 79.0909 79.1423 79.2877 79.4819 79.5368 79.6110 79.6874 79.7420 79.7943 80.0835 80.2004 80.4031 80.4794 80.5522 80.7214 80.8084 80.9700 81.1032 81.2630 81.3682 81.6023 81.7422 81.9175 82.0910 82.1158 82.4136 82.4618 82.4835 82.6757 82.7702 82.9159 83.2365 83.3783 83.6150 83.7013 83.8627 83.9028 84.1587 84.2051 84.2847 84.5382 84.6083 84.7921 84.8892 85.0795 85.2437 85.3143 85.4340 85.5322 85.6827 85.9662 85.9753 86.2063 86.3592 86.4421 86.6192 86.7042 86.7864 86.8557 86.9716 87.0748 87.1743 87.3989 87.4992 87.6942 87.8434 88.0565 88.2543 88.3453 88.5422 88.6147 88.6719 88.7996 89.0003 89.0761 89.2126 89.2300 89.3854 89.6720 89.6871 89.9724 90.0244 90.0586 90.4569 90.4818 90.6006 90.7830 90.9379 90.9911 91.2213 91.3352 91.5318 91.7504 91.8252 91.8739 92.1234 92.2690 92.3496 92.6655 92.7358 92.9246 93.0834 93.1819 93.2324 93.3763 93.4224 93.6588 93.8596 93.9407 94.0854 94.1709 94.3517 94.3999 94.4694 94.5520 94.6315 94.7909 94.9196 95.0615 95.2759 95.3264 95.4328 95.8080 95.9452 96.2807 96.3012 96.3914 96.5914 96.6757 96.9370 97.0948 97.1930 97.2941 97.4729 97.5235 97.6607 97.8126 97.9281 98.2521 98.3273 98.3943 98.6484 98.7759 98.9342 99.0522 99.1647 99.2044 99.3135 99.4343 99.5697 99.7335 99.9704 100.0183 100.0969 100.2312 100.3350 100.4504 100.6329 100.7337 100.9228 100.9801 101.1566 101.3692 101.6759 101.8319 101.9948 102.0778 102.3465 102.5484 102.6535 102.8761 102.9802 103.0220 103.2628 103.4806 103.6984 103.8580 104.0505 104.2193 104.4803 104.6305 104.8014 105.0952 105.2146 105.3475 105.4802 105.6508 105.8040 105.9943 106.2240 106.3510 106.4459 106.6032 106.7118 106.9006 107.2582 107.5252 107.5799 107.7274 107.9257 107.9745 108.3555 108.4932 108.6232 108.7413 108.8433 109.0721 109.1027 109.3680 109.5102 109.6394 109.7561 109.9014 110.0886 110.2782 110.4628 110.5960 110.6675 110.7915 110.8569 111.0890 111.1565 111.2996 111.3792 111.5672 111.6572 111.7862 112.0410 112.1011 112.1729 112.4787 112.6354 112.7751 112.9917 113.0412 113.2458 113.3180 113.5326 113.7294 113.9268 114.0674 114.1534 114.3323 114.4211 114.5582 114.6941 114.8117 114.9359 115.0313 115.0911 115.1304 115.3674 115.6957 115.7394 115.8458 115.9309 116.0416 116.1324 116.3121 116.4029 116.4351 116.7144 116.8420 117.0157 117.1538 117.4127 117.4799 117.5394 117.6350 117.7690 118.1431 118.2041 118.3346 118.4649 118.6623 118.8606 119.0358 119.2249 119.3497 119.4580 119.5769 119.8238 120.0274 120.1046 120.2895 120.4756 120.7111 120.7913 120.9727 121.2432 121.3406 121.3836 121.5519 121.8462 121.9430 121.9860 122.4613 122.6044 122.7672 122.8854 123.0877 123.2175 123.3641 123.6349 124.2092 124.3777 124.4962 124.8184 124.9284 125.0485 125.3648 125.6599 125.7941 126.1363 126.4506 126.6801 126.8347 127.2278 127.4574 127.6742 127.9652 128.1153 128.2714 128.6094 128.6991 128.9361 129.0135 129.1486 129.2904 129.4242 129.8714 129.9318 130.0243 130.4107 130.4989 130.8568 131.1055 131.1663 131.7848 131.8987 132.0661 132.3175 132.6857 132.8008 132.8342 132.9360 132.9738 133.2726 133.5547 133.6377 133.7607 133.9561 134.0211 134.0546 134.2985 134.3862 134.6883 134.9558 135.1885 135.4067 135.5524 136.1622 136.2957 136.5463 137.0610 137.3127 137.5438 137.8047 137.9465 137.9776 138.3818 138.8106 138.9440 139.1246 139.2407 139.5933 139.7607 140.3201 140.4561 140.7345 141.1079 141.1921 141.6294 141.7717 142.0139 142.3542 142.5499 142.6814 142.7971 142.9387 143.3536 143.6311 143.9032 144.3674 144.5222 144.6362 144.7696 145.0783 145.3766 145.5677 145.6844 145.8948 146.0632 146.3114 146.6492 146.7959 146.9839 147.0658 147.1822 147.7774 147.8303 148.0848 148.1477 148.2368 148.5911 148.7236 148.8480 149.0240 149.1272 149.2892 149.3410 149.5064 149.5502 149.8711 150.1325 150.2144 150.4291 150.5591 150.8460 150.9935 151.3594 151.3998 151.5066 151.8846 152.0924 152.2209 152.5409 152.6645 152.9505 153.0353 153.1753 153.5046 153.7976 153.8213 154.1589 154.4372 154.6761 154.7151 154.9961 155.0921 155.4196 155.6344 155.8929 156.5872 156.7542 157.1935 157.2645 157.6208 157.6811 157.7734 157.9838 158.1644 158.4726 158.6043 158.8428 159.0015 159.1935 159.4223 159.6754 159.9336 160.2587 160.4526 160.7265 160.9286 161.1015 162.5910 162.7068 163.0835 163.9547 165.2128 165.3176 166.3356 167.5802 168.4989 169.5291 170.2031 172.3575 172.9072 173.2920 173.4131 175.1897 177.4951 178.0849 178.3210 179.0714 179.4439 181.1548 181.7701 182.5521 182.7664 185.1882 186.5691 187.1625 188.9765 189.8396 190.4044 193.8199 194.6783 196.3760 196.5669 199.6074 200.2833 206.8361 207.8094 619.8935 631.4587 631.6777 633.7345 634.7738 635.9387 636.7495 637.6242 639.0201 644.4157 646.0116 646.3028 646.5050 647.3284 648.1652 649.0320 650.2676 659.3116 904.2726 905.3285 1199.2681 1200.9133 1213.2076</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">-0.522551 -0.336222 -0.518518 -0.168217 -0.244450 0.095562 0.064769 0.256893 0.178229 -0.312950 -0.312767 -0.031274 -0.290421 0.499774 -0.150666 -0.167425 -0.000014 -0.158750 -0.240401 0.173397 -0.203396 -0.258382 -0.259890 0.110117 0.058203 0.068371 0.106278 0.086610 0.093625 0.097544 0.096842 0.084444 0.174277 0.172587 0.102616 0.090176 0.103444 0.139131 0.144798 0.138622 0.138193 0.067373 0.098205 0.100638 0.094096 0.088437 0.097039 0.091293 0.086987 0.075164 0.102560</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">8.5226 8.3362 8.5185 7.1682 7.2444 5.9044 5.9352 5.7431 5.8218 6.3130 6.3128 6.0313 6.2904 5.5002 6.1507 6.1674 6.0000 6.1588 6.2404 5.8266 6.2034 6.2584 6.2599 0.8899 0.9418 0.9316 0.8937 0.9134 0.9064 0.9025 0.9032 0.9156 0.8257 0.8274 0.8974 0.9098 0.8966 0.8609 0.8552 0.8614 0.8618 0.9326 0.9018 0.8994 0.9059 0.9116 0.9030 0.9087 0.9130 0.9248 0.8974</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">-0.5226 -0.3362 -0.5185 -0.1682 -0.2444 0.0956 0.0648 0.2569 0.1782 -0.3130 -0.3128 -0.0313 -0.2904 0.4998 -0.1507 -0.1674 -0.0000 -0.1588 -0.2404 0.1734 -0.2034 -0.2584 -0.2599 0.1101 0.0582 0.0684 0.1063 0.0866 0.0936 0.0975 0.0968 0.0844 0.1743 0.1726 0.1026 0.0902 0.1034 0.1391 0.1448 0.1386 0.1382 0.0674 0.0982 0.1006 0.0941 0.0884 0.0970 0.0913 0.0870 0.0752 0.1026</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.0071 2.0850 1.9911 3.1991 3.1577 3.8225 3.8363 4.2013 3.7294 3.9493 3.9543 3.6124 3.9531 4.3287 3.9486 3.8917 3.6853 3.9135 3.9252 3.8489 3.8976 3.9436 3.8868 1.0359 1.0153 1.0605 1.0051 1.0051 1.0074 1.0040 1.0024 1.0116 1.0201 1.0233 1.0040 1.0030 1.0068 1.0031 1.0008 1.0011 1.0027 1.0206 0.9993 0.9930 1.0041 1.0060 1.0084 1.0054 1.0066 1.0233 1.0082</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.0071 2.0850 1.9911 3.1991 3.1577 3.8225 3.8363 4.2013 3.7294 3.9493 3.9543 3.6124 3.9531 4.3287 3.9486 3.8917 3.6853 3.9135 3.9252 3.8489 3.8976 3.9436 3.8868 1.0359 1.0153 1.0605 1.0051 1.0051 1.0074 1.0040 1.0024 1.0116 1.0201 1.0233 1.0040 1.0030 1.0068 1.0031 1.0008 1.0011 1.0027 1.0206 0.9993 0.9930 1.0041 1.0060 1.0084 1.0054 1.0066 1.0233 1.0082</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">1.9058 1.1844 0.8522 1.8104 1.3009 0.8701 0.9492 0.9220 1.2522 0.9563 0.9509 0.8999 1.0109 0.9191 0.9385 1.0142 0.8775 0.9507 1.0271 0.9948 0.9794 0.9981 0.9960 0.9961 0.9811 1.3696 1.3264 0.9956 0.9831 0.9943 1.4587 0.9869 1.4604 0.9925 1.3746 1.3431 0.9531 0.9918 1.0140 0.9611 0.9608 1.0107 0.9942 0.9714 0.9982 0.9864 0.9945 0.9866 0.9807 0.9852 0.9860</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">-0.027551495</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1038.191544295200</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.44020 -0.10708 -0.54728 3.75352 -2.27642 1.47709 10.20573 -7.33241 2.87331</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.27677</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.32890</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
