<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.398596"
                        y3="-1.52426"
                        z3="-1.737038"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.459401"
                        y3="3.042865"
                        z3="0.709241"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.057589"
                        y3="1.686462"
                        z3="-1.020098"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.985054"
                        y3="-1.145081"
                        z3="0.447729"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.87914"
                        y3="1.446135"
                        z3="0.125067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.386805"
                        y3="0.429719"
                        z3="-0.769383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.866778"
                        y3="0.138374"
                        z3="-0.44533"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.52625"
                        y3="-0.831279"
                        z3="-0.735969"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.122489"
                        y3="-2.294707"
                        z3="0.643897"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.094583"
                        y3="-0.452837"
                        z3="0.941819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.513157"
                        y3="-0.733941"
                        z3="-1.514033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.287312"
                        y3="-2.025818"
                        z3="0.163805"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.141986"
                        y3="-2.691675"
                        z3="2.114059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.69253"
                        y3="2.039186"
                        z3="-0.131566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.986846"
                        y3="-0.90018"
                        z3="0.593754"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.928266"
                        y3="-2.913608"
                        z3="-0.68884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.943231"
                        y3="-1.57282"
                        z3="-0.665599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.292451"
                        y3="-0.68031"
                        z3="0.18702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.23879"
                        y3="-2.692495"
                        z3="-1.095034"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.740143"
                        y3="3.829713"
                        z3="0.538916"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.348059"
                        y3="-1.311529"
                        z3="-1.121084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.477529"
                        y3="5.139964"
                        z3="1.250207"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.948275"
                        y3="3.105027"
                        z3="1.099162"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.346948"
                        y3="0.790103"
                        z3="-1.802136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.360443"
                        y3="1.116295"
                        z3="-0.481152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.531526"
                        y3="-3.122713"
                        z3="0.061056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.637819"
                        y3="0.13783"
                        z3="1.738141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.164107"
                        y3="-0.494397"
                        z3="1.15309"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.709903"
                        y3="-1.470928"
                        z3="1.019126"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.365017"
                        y3="-0.326273"
                        z3="-2.515235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.588524"
                        y3="-0.796292"
                        z3="-1.340686"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.125585"
                        y3="-1.753563"
                        z3="-1.50612"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.092271"
                        y3="-0.497839"
                        z3="1.214704"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.513019"
                        y3="1.890209"
                        z3="0.773533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.478368"
                        y3="-3.572949"
                        z3="2.27395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.155786"
                        y3="-2.929533"
                        z3="2.440117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.244281"
                        y3="-1.89346"
                        z3="2.751441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.514556"
                        y3="-0.186178"
                        z3="1.259827"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.401552"
                        y3="-3.793494"
                        z3="-1.040782"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.818241"
                        y3="0.199891"
                        z3="0.539925"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.716213"
                        y3="-3.403244"
                        z3="-1.759777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.886331"
                        y3="4.022265"
                        z3="-0.527297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.368117"
                        y3="-0.585361"
                        z3="-1.937081"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.830101"
                        y3="-2.219386"
                        z3="-1.483182"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.962326"
                        y3="-0.90399"
                        z3="-0.317336"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.335663"
                        y3="4.994211"
                        z3="2.322777"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.402882"
                        y3="5.644709"
                        z3="0.850153"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.329465"
                        y3="5.806166"
                        z3="1.114144"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.824059"
                        y3="3.751409"
                        z3="1.027197"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.80686"
                        y3="2.85274"
                        z3="2.152079"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.174595"
                        y3="2.192093"
                        z3="0.54915"/>
               </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 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 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:1.3986,-1.5243,-1.737;.4594,3.0429,.7092;-.0576,1.6865,-1.0201;.9851,-1.1451,.4477;1.8791,1.4461,.1251;2.3868,.4297,-.7694;3.8668,.1384,-.4453;1.5263,-.8313,-.736;.1225,-2.2947,.6439;4.0946,-.4528,.9418;4.5132,-.7339,-1.514;-1.2873,-2.0258,.1638;.142,-2.6917,2.1141;.6925,2.0392,-.1316;-1.9868,-.9002,.5938;-1.9283,-2.9136,-.6888;-3.9432,-1.5728,-.6656;-3.2925,-.6803,.187;-3.2388,-2.6925,-1.095;-.7401,3.8297,.5389;-5.3481,-1.3115,-1.1211;-.4775,5.14,1.2502;-1.9483,3.105,1.0992;2.3469,.7901,-1.8021;4.3604,1.1163,-.4812;.5315,-3.1227,.0611;3.6378,.1378,1.7381;5.1641,-.4944,1.1531;3.7099,-1.4709,1.0191;4.365,-.3263,-2.5152;5.5885,-.7963,-1.3407;4.1256,-1.7536,-1.5061;1.0923,-.4978,1.2147;2.513,1.8902,.7735;-.4784,-3.5729,2.274;1.1558,-2.9295,2.4401;-.2443,-1.8935,2.7514;-1.5146,-.1862,1.2598;-1.4016,-3.7935,-1.0408;-3.8182,.1999,.5399;-3.7162,-3.4032,-1.7598;-.8863,4.0223,-.5273;-5.3681,-.5854,-1.9371;-5.8301,-2.2194,-1.4832;-5.9623,-.904,-.3173;-.3357,4.9942,2.3228;.4029,5.6447,.8502;-1.3295,5.8062,1.1141;-2.8241,3.7514,1.0272;-1.8069,2.8527,2.1521;-2.1746,2.1921,.5492;</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">2071.2170537481 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.849e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.429 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">0.210 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.645 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.39859576"
                                 y3="-1.5242602"
                                 z3="-1.7370376">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.45940123"
                                 y3="3.04286481"
                                 z3="0.70924087">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.05758899"
                                 y3="1.68646209"
                                 z3="-1.02009765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.98505364"
                                 y3="-1.14508093"
                                 z3="0.44772873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.87914005"
                                 y3="1.44613507"
                                 z3="0.12506717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.38680515"
                                 y3="0.42971871"
                                 z3="-0.76938341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.86677835"
                                 y3="0.13837353"
                                 z3="-0.44533032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.52624995"
                                 y3="-0.83127922"
                                 z3="-0.73596931">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.12248934"
                                 y3="-2.29470732"
                                 z3="0.64389737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.09458301"
                                 y3="-0.45283692"
                                 z3="0.94181853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.51315745"
                                 y3="-0.73394085"
                                 z3="-1.51403256">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.28731181"
                                 y3="-2.02581764"
                                 z3="0.16380468">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.14198604"
                                 y3="-2.6916749"
                                 z3="2.11405857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.69253019"
                                 y3="2.03918571"
                                 z3="-0.1315657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.98684624"
                                 y3="-0.90018044"
                                 z3="0.59375441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.92826591"
                                 y3="-2.91360847"
                                 z3="-0.68884029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.94323073"
                                 y3="-1.5728203"
                                 z3="-0.66559897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.29245116"
                                 y3="-0.68031044"
                                 z3="0.1870202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.23878984"
                                 y3="-2.69249471"
                                 z3="-1.09503421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.74014309"
                                 y3="3.82971294"
                                 z3="0.53891591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.34805851"
                                 y3="-1.31152899"
                                 z3="-1.1210836">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.47752928"
                                 y3="5.13996424"
                                 z3="1.25020718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.94827457"
                                 y3="3.10502711"
                                 z3="1.099162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.34694791"
                                 y3="0.79010296"
                                 z3="-1.80213614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.36044328"
                                 y3="1.1162951"
                                 z3="-0.48115205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.53152574"
                                 y3="-3.12271296"
                                 z3="0.06105597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.63781851"
                                 y3="0.13783031"
                                 z3="1.73814118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.1641066"
                                 y3="-0.49439669"
                                 z3="1.1530895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.70990268"
                                 y3="-1.47092789"
                                 z3="1.01912641">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.36501684"
                                 y3="-0.32627257"
                                 z3="-2.51523493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.58852382"
                                 y3="-0.79629201"
                                 z3="-1.34068584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.12558466"
                                 y3="-1.75356338"
                                 z3="-1.50611987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.09227069"
                                 y3="-0.49783941"
                                 z3="1.21470368">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.5130193"
                                 y3="1.89020942"
                                 z3="0.77353295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.47836793"
                                 y3="-3.5729485"
                                 z3="2.27395031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.15578586"
                                 y3="-2.92953334"
                                 z3="2.44011708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.24428064"
                                 y3="-1.89346013"
                                 z3="2.7514408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.51455576"
                                 y3="-0.18617782"
                                 z3="1.25982743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.40155206"
                                 y3="-3.79349357"
                                 z3="-1.0407823">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.81824073"
                                 y3="0.19989092"
                                 z3="0.5399246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.71621312"
                                 y3="-3.40324412"
                                 z3="-1.75977677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.88633106"
                                 y3="4.02226522"
                                 z3="-0.52729728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.36811655"
                                 y3="-0.58536073"
                                 z3="-1.93708131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.8301015"
                                 y3="-2.21938567"
                                 z3="-1.48318178">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.96232614"
                                 y3="-0.90399045"
                                 z3="-0.317336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.33566283"
                                 y3="4.99421131"
                                 z3="2.3227767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.40288186"
                                 y3="5.64470855"
                                 z3="0.85015275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.32946509"
                                 y3="5.80616637"
                                 z3="1.11414361">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.82405869"
                                 y3="3.75140898"
                                 z3="1.0271966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.80685985"
                                 y3="2.85273983"
                                 z3="2.15207873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.17459511"
                                 y3="2.19209261"
                                 z3="0.54914952">
                              <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 a33" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 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:1.3986,-1.5243,-1.737;.4594,3.0429,.7092;-.0576,1.6865,-1.0201;.9851,-1.1451,.4477;1.8791,1.4461,.1251;2.3868,.4297,-.7694;3.8668,.1384,-.4453;1.5262,-.8313,-.736;.1225,-2.2947,.6439;4.0946,-.4528,.9418;4.5132,-.7339,-1.514;-1.2873,-2.0258,.1638;.142,-2.6917,2.1141;.6925,2.0392,-.1316;-1.9868,-.9002,.5938;-1.9283,-2.9136,-.6888;-3.9432,-1.5728,-.6656;-3.2925,-.6803,.187;-3.2388,-2.6925,-1.095;-.7401,3.8297,.5389;-5.3481,-1.3115,-1.1211;-.4775,5.14,1.2502;-1.9483,3.105,1.0992;2.3469,.7901,-1.8021;4.3604,1.1163,-.4812;.5315,-3.1227,.0611;3.6378,.1378,1.7381;5.1641,-.4944,1.1531;3.7099,-1.4709,1.0191;4.365,-.3263,-2.5152;5.5885,-.7963,-1.3407;4.1256,-1.7536,-1.5061;1.0923,-.4978,1.2147;2.513,1.8902,.7735;-.4784,-3.5729,2.274;1.1558,-2.9295,2.4401;-.2443,-1.8935,2.7514;-1.5146,-.1862,1.2598;-1.4016,-3.7935,-1.0408;-3.8182,.1999,.5399;-3.7162,-3.4032,-1.7598;-.8863,4.0223,-.5273;-5.3681,-.5854,-1.9371;-5.8301,-2.2194,-1.4832;-5.9623,-.904,-.3173;-.3357,4.9942,2.3228;.4029,5.6447,.8502;-1.3295,5.8062,1.1141;-2.8241,3.7514,1.0272;-1.8069,2.8527,2.1521;-2.1746,2.1921,.5491;</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="1.398596"
                        y3="-1.52426"
                        z3="-1.737038"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.459401"
                        y3="3.042865"
                        z3="0.709241"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.057589"
                        y3="1.686462"
                        z3="-1.020098"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.985054"
                        y3="-1.145081"
                        z3="0.447729"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.87914"
                        y3="1.446135"
                        z3="0.125067"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.386805"
                        y3="0.429719"
                        z3="-0.769383"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.866778"
                        y3="0.138374"
                        z3="-0.44533"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.52625"
                        y3="-0.831279"
                        z3="-0.735969"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.122489"
                        y3="-2.294707"
                        z3="0.643897"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.094583"
                        y3="-0.452837"
                        z3="0.941819"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.513157"
                        y3="-0.733941"
                        z3="-1.514033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.287312"
                        y3="-2.025818"
                        z3="0.163805"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.141986"
                        y3="-2.691675"
                        z3="2.114059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.69253"
                        y3="2.039186"
                        z3="-0.131566"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.986846"
                        y3="-0.90018"
                        z3="0.593754"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.928266"
                        y3="-2.913608"
                        z3="-0.68884"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.943231"
                        y3="-1.57282"
                        z3="-0.665599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.292451"
                        y3="-0.68031"
                        z3="0.18702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.23879"
                        y3="-2.692495"
                        z3="-1.095034"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.740143"
                        y3="3.829713"
                        z3="0.538916"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.348059"
                        y3="-1.311529"
                        z3="-1.121084"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.477529"
                        y3="5.139964"
                        z3="1.250207"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.948275"
                        y3="3.105027"
                        z3="1.099162"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.346948"
                        y3="0.790103"
                        z3="-1.802136"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.360443"
                        y3="1.116295"
                        z3="-0.481152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.531526"
                        y3="-3.122713"
                        z3="0.061056"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.637819"
                        y3="0.13783"
                        z3="1.738141"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.164107"
                        y3="-0.494397"
                        z3="1.15309"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.709903"
                        y3="-1.470928"
                        z3="1.019126"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.365017"
                        y3="-0.326273"
                        z3="-2.515235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.588524"
                        y3="-0.796292"
                        z3="-1.340686"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.125585"
                        y3="-1.753563"
                        z3="-1.50612"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.092271"
                        y3="-0.497839"
                        z3="1.214704"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.513019"
                        y3="1.890209"
                        z3="0.773533"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.478368"
                        y3="-3.572949"
                        z3="2.27395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.155786"
                        y3="-2.929533"
                        z3="2.440117"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.244281"
                        y3="-1.89346"
                        z3="2.751441"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.514556"
                        y3="-0.186178"
                        z3="1.259827"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.401552"
                        y3="-3.793494"
                        z3="-1.040782"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.818241"
                        y3="0.199891"
                        z3="0.539925"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.716213"
                        y3="-3.403244"
                        z3="-1.759777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.886331"
                        y3="4.022265"
                        z3="-0.527297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.368117"
                        y3="-0.585361"
                        z3="-1.937081"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.830101"
                        y3="-2.219386"
                        z3="-1.483182"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.962326"
                        y3="-0.90399"
                        z3="-0.317336"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.335663"
                        y3="4.994211"
                        z3="2.322777"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.402882"
                        y3="5.644709"
                        z3="0.850153"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.329465"
                        y3="5.806166"
                        z3="1.114144"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.824059"
                        y3="3.751409"
                        z3="1.027197"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.80686"
                        y3="2.85274"
                        z3="2.152079"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.174595"
                        y3="2.192093"
                        z3="0.54915"/>
               </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 a33" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 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:1.3986,-1.5243,-1.737;.4594,3.0429,.7092;-.0576,1.6865,-1.0201;.9851,-1.1451,.4477;1.8791,1.4461,.1251;2.3868,.4297,-.7694;3.8668,.1384,-.4453;1.5263,-.8313,-.736;.1225,-2.2947,.6439;4.0946,-.4528,.9418;4.5132,-.7339,-1.514;-1.2873,-2.0258,.1638;.142,-2.6917,2.1141;.6925,2.0392,-.1316;-1.9868,-.9002,.5938;-1.9283,-2.9136,-.6888;-3.9432,-1.5728,-.6656;-3.2925,-.6803,.187;-3.2388,-2.6925,-1.095;-.7401,3.8297,.5389;-5.3481,-1.3115,-1.1211;-.4775,5.14,1.2502;-1.9483,3.105,1.0992;2.3469,.7901,-1.8021;4.3604,1.1163,-.4812;.5315,-3.1227,.0611;3.6378,.1378,1.7381;5.1641,-.4944,1.1531;3.7099,-1.4709,1.0191;4.365,-.3263,-2.5152;5.5885,-.7963,-1.3407;4.1256,-1.7536,-1.5061;1.0923,-.4978,1.2147;2.513,1.8902,.7735;-.4784,-3.5729,2.274;1.1558,-2.9295,2.4401;-.2443,-1.8935,2.7514;-1.5146,-.1862,1.2598;-1.4016,-3.7935,-1.0408;-3.8182,.1999,.5399;-3.7162,-3.4032,-1.7598;-.8863,4.0223,-.5273;-5.3681,-.5854,-1.9371;-5.8301,-2.2194,-1.4832;-5.9623,-.904,-.3173;-.3357,4.9942,2.3228;.4029,5.6447,.8502;-1.3295,5.8062,1.1141;-2.8241,3.7514,1.0272;-1.8069,2.8527,2.1521;-2.1746,2.1921,.5492;</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">3002</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2340.6688</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1382.8663</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! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1038.16439092</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2071.21705375</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3109.38144467</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5528.66324457</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2419.28179990</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04650388</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2071.56153587</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1033.39714495</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00461318</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">87.000062056848</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">87.000062056848</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">174.000124113695</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-101.560570892891</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">-524.4757 -522.7144 -522.4676 -393.1500 -392.9975 -283.7829 -282.4151 -281.2737 -280.8868 -280.7555 -279.9733 -279.8402 -279.7396 -279.5701 -279.5491 -279.5051 -279.4893 -279.3039 -279.2198 -279.2191 -279.1675 -279.1661 -279.0990 -33.6265 -31.6385 -30.9889 -28.8924 -28.3900 -26.6225 -25.3953 -24.6959 -24.6437 -23.5043 -23.3690 -22.4584 -21.8804 -21.6939 -21.6285 -20.4769 -19.9804 -19.5789 -19.2441 -18.7545 -18.4284 -18.2158 -17.8187 -16.9713 -16.7064 -16.3635 -15.9308 -15.6514 -15.4404 -15.3306 -15.0892 -14.8419 -14.7661 -14.4881 -14.3258 -14.2025 -14.0037 -13.8919 -13.8608 -13.6838 -13.3742 -13.2509 -13.0827 -13.0813 -12.9750 -12.8601 -12.8015 -12.6220 -12.3236 -12.2608 -12.1343 -11.7781 -11.7529 -11.6525 -11.6274 -11.4821 -11.4477 -10.9123 -10.5453 -10.2840 -9.6561 -9.4605 -9.2027 -8.6894 1.7669 1.8306 2.6375 3.0067 3.3494 3.4718 3.6113 3.8458 3.9474 4.2664 4.3795 4.4043 4.6800 4.7064 4.8368 4.8767 5.0197 5.1145 5.1532 5.2362 5.3853 5.5178 5.6856 5.7507 5.8777 5.9834 6.0871 6.1767 6.2698 6.2928 6.3546 6.4342 6.5114 6.5523 6.7252 6.7571 7.0164 7.0951 7.1872 7.2368 7.4495 7.5377 7.6296 7.8383 7.9527 8.0854 8.1285 8.3254 8.5080 8.5333 8.5673 8.7188 8.7593 8.8631 9.0392 9.2533 9.3232 9.4669 9.5365 9.5715 9.7244 9.9359 10.0996 10.1841 10.2987 10.3959 10.6366 10.7775 10.9732 11.1033 11.1330 11.2825 11.3655 11.4185 11.4570 11.5721 11.8282 11.9176 12.0143 12.0841 12.1641 12.3154 12.5067 12.5481 12.7041 12.8590 12.9677 13.0752 13.2643 13.3465 13.4651 13.4915 13.6525 13.7691 13.7853 13.8417 13.8708 14.0222 14.0660 14.1727 14.2418 14.3319 14.4463 14.5245 14.5349 14.6396 14.7276 14.7864 14.7927 14.9286 14.9942 15.0778 15.1101 15.1868 15.3092 15.3715 15.4264 15.5888 15.6453 15.8252 15.8983 15.9375 16.0624 16.1603 16.2125 16.4294 16.5383 16.6966 16.7403 16.9053 17.0007 17.1558 17.2323 17.3195 17.5231 17.6483 17.8041 17.9428 18.1664 18.2520 18.3224 18.4485 18.7600 18.9240 18.9819 19.1162 19.4074 19.6610 19.6954 19.9506 20.1077 20.2153 20.3780 20.5867 20.6429 20.7779 20.8291 21.0826 21.1551 21.2509 21.4070 21.5904 21.8289 21.8908 22.0139 22.2859 22.5214 22.7186 22.7868 23.2396 23.2881 23.2917 23.5485 23.6984 23.7195 23.8838 24.1284 24.1868 24.3629 24.5158 24.7905 24.9220 25.0336 25.0988 25.4608 25.6917 25.7069 25.8892 25.9402 26.1769 26.3270 26.3722 26.4778 26.5207 26.6610 26.8061 27.1342 27.2616 27.5340 27.6072 27.6616 27.8727 27.9500 28.0792 28.2251 28.3226 28.3943 28.5309 28.6275 28.7958 28.8695 29.0586 29.0698 29.1265 29.3553 29.4773 29.5201 29.7259 29.7608 29.9673 30.0914 30.2495 30.4257 30.5564 30.7493 30.8358 30.9450 31.0133 31.1952 31.3653 31.4209 31.6147 31.7561 31.9153 31.9739 32.1533 32.2443 32.6760 32.7664 32.9079 33.0137 33.1891 33.2786 33.3829 33.4330 33.5694 33.7447 33.7921 34.0751 34.1044 34.1707 34.3467 34.5408 34.6485 34.9685 35.1554 35.2338 35.3263 35.4480 35.4736 35.7578 35.7947 36.0723 36.2109 36.3291 36.6247 36.7266 37.0219 37.1981 37.2206 37.3847 37.4904 37.6072 37.7508 37.9198 38.0508 38.2629 38.3456 38.4730 38.6647 38.7851 38.8978 39.1347 39.1971 39.3968 39.4941 39.6882 39.7878 39.9802 40.1481 40.2755 40.3590 40.5256 40.6765 40.8347 41.0620 41.0924 41.3298 41.3715 41.4436 41.7354 41.7469 41.8519 41.9262 42.0793 42.1150 42.3675 42.5022 42.5962 42.6707 42.7267 42.9049 42.9422 43.0658 43.2353 43.3422 43.5094 43.6184 43.7746 43.8197 43.9940 44.1014 44.1512 44.2065 44.3930 44.5175 44.6172 44.7726 44.9333 45.0675 45.2744 45.3965 45.4729 45.6311 45.6794 45.7500 45.9976 46.0829 46.1766 46.2800 46.4295 46.5499 46.8376 46.9751 47.1296 47.1666 47.2526 47.4521 47.7389 47.9115 48.0443 48.2810 48.4277 48.7882 48.8567 48.9363 48.9413 49.3394 49.5105 49.7119 50.1877 50.3553 50.5236 50.7999 50.8894 51.3745 51.5999 51.7540 52.1949 52.3022 52.7041 52.8247 53.0531 53.3060 53.6631 54.0904 54.3558 54.6497 55.0720 55.3099 55.4846 55.6464 55.9668 56.1538 56.3565 56.5711 56.8325 57.4183 57.7032 57.8974 58.0628 58.4074 58.5722 58.6921 58.8812 59.0700 59.1521 59.4559 59.4832 59.8026 60.1229 60.2004 60.5539 60.7333 60.9891 61.0353 61.3559 61.7255 61.9362 62.3160 62.4199 62.7414 63.1388 63.3227 63.4325 63.7567 63.9954 64.0442 64.5053 64.9056 65.0784 65.3081 65.7647 65.9678 66.6126 66.7642 66.9105 67.0288 67.4947 67.5636 68.1189 68.1782 68.5083 68.6744 69.0723 69.4421 69.5704 69.6653 69.9740 70.3048 70.6678 70.8371 70.9763 71.0984 71.3569 71.7257 71.7337 72.0117 72.1985 72.3341 72.4223 72.6553 72.8230 72.9125 73.2735 73.6179 73.7649 73.7886 74.0689 74.5349 74.8109 75.0834 75.2376 75.4494 75.8043 76.0383 76.2263 76.3597 76.5451 76.9433 77.0464 77.3150 77.6615 77.7229 77.7927 77.9343 78.2271 78.3466 78.3656 78.6547 78.8916 79.0759 79.1964 79.3919 79.4569 79.5905 79.6300 79.6899 79.7383 79.9155 79.9896 80.1970 80.2806 80.3662 80.6259 80.6725 80.7456 80.9798 81.0183 81.2379 81.4624 81.5631 81.8051 81.8543 81.9157 82.1860 82.2600 82.5157 82.5479 82.6734 82.8641 83.0412 83.1885 83.1957 83.4915 83.6003 83.8537 83.9517 84.1389 84.2778 84.3228 84.5213 84.5967 84.7143 84.8939 85.0370 85.1530 85.3222 85.3443 85.6423 85.6695 85.7647 85.7973 85.9245 86.0046 86.3472 86.3882 86.5485 86.6316 86.8148 86.9758 87.0829 87.2367 87.3509 87.5713 87.6843 87.8600 88.0904 88.1648 88.2369 88.3747 88.5220 88.7141 88.8394 88.9303 88.9739 89.1245 89.2522 89.3728 89.5752 89.6898 89.8298 90.0394 90.2020 90.3580 90.4211 90.4772 90.7071 90.8870 91.1628 91.2013 91.4958 91.6486 91.7880 91.9073 91.9576 92.1810 92.2035 92.4639 92.7197 92.7879 92.8976 93.0602 93.2035 93.3486 93.6195 93.6877 93.8084 93.8775 94.0994 94.2602 94.2859 94.5004 94.5364 94.5851 94.6420 94.7309 94.8651 95.1299 95.2483 95.3364 95.4790 95.6028 95.8906 95.9781 96.0665 96.2563 96.2992 96.4695 96.6926 96.9102 97.0238 97.1455 97.4104 97.5741 97.6500 97.7167 97.9137 97.9438 98.1896 98.2161 98.4296 98.6539 98.7583 98.8473 98.9354 99.0642 99.2335 99.4073 99.5903 99.7091 99.7911 99.8728 99.9676 100.0821 100.2528 100.3400 100.4962 100.6422 100.7357 100.8256 101.0710 101.2167 101.4089 101.5339 101.7341 101.7753 101.9868 102.1673 102.4105 102.5237 102.7861 103.0042 103.0792 103.1630 103.2877 103.6208 103.8799 104.2012 104.3431 104.5877 104.7402 104.8229 104.8867 105.0008 105.3087 105.4925 105.6699 105.7860 106.0417 106.1598 106.2133 106.4114 106.6143 106.8715 107.1055 107.2294 107.3380 107.5227 107.6932 107.9906 108.0361 108.1613 108.3883 108.5868 108.7097 108.7676 109.0633 109.2223 109.3909 109.4844 109.5917 109.7117 109.8706 110.0155 110.1883 110.2589 110.5467 110.6344 110.7202 110.8071 110.8801 111.0827 111.1010 111.2670 111.4339 111.5553 111.7845 112.0131 112.0686 112.3171 112.4640 112.5680 112.6727 112.8515 112.9250 112.9645 113.3035 113.4858 113.5219 113.7439 113.9463 114.0063 114.1879 114.3926 114.5205 114.5571 114.7053 114.9348 115.1421 115.1795 115.2415 115.5133 115.5962 115.6499 115.7234 115.9588 116.0866 116.2503 116.3710 116.5215 116.6449 116.7395 116.8892 117.0464 117.2029 117.3004 117.5117 117.6952 117.7242 118.0371 118.0649 118.1476 118.4339 118.6537 118.8190 119.0096 119.1522 119.2136 119.3462 119.4942 119.6150 119.7910 120.0664 120.1265 120.2827 120.3837 120.4306 120.6728 120.8581 121.0524 121.3232 121.4869 121.7667 121.9429 122.1240 122.2020 122.2749 122.3894 122.7858 122.9516 123.2014 123.4125 123.4950 123.5503 124.2306 124.4170 124.6067 124.6916 125.0283 125.2578 125.3465 125.5823 126.1477 126.2437 126.5888 126.9011 127.0935 127.3708 127.5983 127.8189 128.0383 128.1188 128.3402 128.5078 128.6096 128.7852 128.8963 129.2398 129.3660 129.4375 129.7852 129.9362 130.2329 130.4574 130.6631 130.8577 131.0334 131.2458 131.4152 131.8459 131.9112 132.2499 132.4360 132.6346 132.7573 132.8862 132.9897 133.1708 133.2727 133.4270 133.5512 133.7103 134.0451 134.1055 134.2243 134.6557 134.7116 135.0538 135.2169 135.4407 135.8264 136.1449 136.2276 136.6813 136.7238 137.0463 137.3505 137.4843 137.6107 138.0477 138.2429 138.5178 138.9150 139.0620 139.4804 139.5372 139.7260 139.7514 140.4278 140.7251 140.8728 141.1103 141.5923 141.7652 141.9725 142.1859 142.6127 142.7648 143.1007 143.2245 143.7203 143.9637 143.9824 144.3988 144.7190 144.7722 144.9952 145.2393 145.3946 145.6022 145.6592 145.8610 146.1175 146.3390 146.6156 146.7816 146.8947 146.9974 147.5640 147.6991 147.8579 148.0012 148.1712 148.2626 148.6078 148.7788 148.8649 148.9077 149.1638 149.2362 149.3714 149.4991 149.5886 149.8699 150.0447 150.1232 150.3044 150.4243 150.5419 150.7659 150.9603 151.4809 151.6141 152.0172 152.1908 152.2880 152.3718 152.5546 152.6824 152.8577 153.3073 153.5255 153.6964 154.0280 154.2837 154.3393 154.5136 154.7985 155.0525 155.5569 155.7359 155.9771 156.2192 156.5743 156.7758 157.1032 157.2186 157.4329 157.5838 157.7672 157.8541 158.1312 158.2173 158.3928 158.5711 158.8749 159.3734 159.4172 159.9622 160.1038 160.2201 160.6071 160.6648 161.1524 161.4238 162.4703 162.6236 163.0462 164.3082 165.2686 165.3362 166.7602 167.7808 168.2570 169.4414 169.9249 172.5645 172.9616 172.9675 173.7769 174.8645 177.6878 178.2209 178.4863 179.0005 179.5712 181.3275 181.7806 181.9357 182.2816 185.4426 186.6225 187.0700 189.4356 189.8619 190.5623 193.8111 194.8996 196.3656 196.6651 200.0314 200.2076 206.8386 207.6662 618.8132 631.4779 631.9959 633.9972 635.2124 635.8643 636.7917 637.9019 638.4776 644.9664 645.8896 646.2246 646.3363 647.4000 648.2608 648.7958 650.5673 659.2502 903.6869 904.3409 1199.5155 1201.3621 1212.9416</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">-0.516711 -0.334356 -0.516065 -0.177216 -0.243795 0.122139 0.064908 0.232827 0.142318 -0.313732 -0.312545 0.056031 -0.282902 0.493443 -0.247764 -0.181638 -0.024340 -0.173302 -0.162654 0.171777 -0.211072 -0.258603 -0.261424 0.113044 0.056812 0.084417 0.095604 0.105829 0.084564 0.099015 0.096921 0.084900 0.174293 0.168956 0.100062 0.105171 0.094126 0.152019 0.137176 0.141041 0.138875 0.066445 0.103862 0.092252 0.096573 0.088248 0.096734 0.091437 0.102018 0.090801 0.073479</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">8.5167 8.3344 8.5161 7.1772 7.2438 5.8779 5.9351 5.7672 5.8577 6.3137 6.3125 5.9440 6.2829 5.5066 6.2478 6.1816 6.0243 6.1733 6.1627 5.8282 6.2111 6.2586 6.2614 0.8870 0.9432 0.9156 0.9044 0.8942 0.9154 0.9010 0.9031 0.9151 0.8257 0.8310 0.8999 0.8948 0.9059 0.8480 0.8628 0.8590 0.8611 0.9336 0.8961 0.9077 0.9034 0.9118 0.9033 0.9086 0.8980 0.9092 0.9265</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">-0.5167 -0.3344 -0.5161 -0.1772 -0.2438 0.1221 0.0649 0.2328 0.1423 -0.3137 -0.3125 0.0560 -0.2829 0.4934 -0.2478 -0.1816 -0.0243 -0.1733 -0.1627 0.1718 -0.2111 -0.2586 -0.2614 0.1130 0.0568 0.0844 0.0956 0.1058 0.0846 0.0990 0.0969 0.0849 0.1743 0.1690 0.1001 0.1052 0.0941 0.1520 0.1372 0.1410 0.1389 0.0664 0.1039 0.0923 0.0966 0.0882 0.0967 0.0914 0.1020 0.0908 0.0735</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">2.0083 2.0888 1.9879 3.1630 3.1580 3.8053 3.8432 4.2019 3.8084 3.9447 3.9513 3.5042 3.9449 4.3287 3.9639 3.9925 3.7665 3.9380 3.9180 3.8349 3.9038 3.9451 3.8897 1.0357 1.0155 1.0267 1.0077 1.0053 1.0093 1.0041 1.0023 1.0103 1.0193 1.0241 1.0062 1.0052 0.9994 0.9903 1.0052 0.9998 1.0008 1.0191 0.9926 1.0036 0.9996 1.0060 1.0078 1.0055 1.0092 1.0070 1.0262</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">2.0083 2.0888 1.9879 3.1630 3.1580 3.8053 3.8432 4.2019 3.8084 3.9447 3.9513 3.5042 3.9449 4.3287 3.9639 3.9925 3.7665 3.9380 3.9180 3.8349 3.9038 3.9451 3.8897 1.0357 1.0155 1.0267 1.0077 1.0053 1.0093 1.0041 1.0023 1.0103 1.0193 1.0241 1.0062 1.0052 0.9994 0.9903 1.0052 0.9998 1.0008 1.0191 0.9926 1.0036 0.9996 1.0060 1.0078 1.0055 1.0092 1.0070 1.0262</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">1.9182 1.1896 0.8492 1.7991 1.2859 0.8919 0.9523 0.9178 1.2518 0.9566 0.9480 0.8969 1.0108 0.9229 0.9341 1.0109 0.8686 0.9614 1.0330 1.0003 0.9947 0.9769 0.9958 0.9954 0.9818 1.3187 1.3811 0.9914 1.0002 0.9743 1.4787 0.9781 1.4605 0.9845 1.3833 1.3881 0.9512 0.9792 0.9897 0.9611 0.9556 1.0072 0.9734 0.9972 0.9942 0.9862 0.9941 0.9878 0.9892 0.9824 0.9877</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">-0.026859385</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1038.191250306190</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.25029 -1.51514 0.73515 4.51093 -3.06357 1.44736 8.94042 -6.17461 2.76581</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.20702</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.15160</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
