<?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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-4.717002"
                        y3="-1.781692"
                        z3="1.301201"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.395824"
                        y3="-1.41793"
                        z3="-0.707343"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.420961"
                        y3="-3.271971"
                        z3="-0.223925"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.164064"
                        y3="1.490132"
                        z3="-1.55235"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.014544"
                        y3="-2.34382"
                        z3="0.114824"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.711927"
                        y3="1.254879"
                        z3="-1.915458"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.367351"
                        y3="1.365959"
                        z3="1.271246"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.026688"
                        y3="4.858544"
                        z3="0.572574"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.392864"
                        y3="-0.79523"
                        z3="0.649297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.395405"
                        y3="-0.091745"
                        z3="-0.293048"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.321562"
                        y3="-1.979948"
                        z3="0.602336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.443362"
                        y3="-1.614728"
                        z3="-0.365478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.328861"
                        y3="0.172958"
                        z3="1.230344"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.591335"
                        y3="-1.050152"
                        z3="1.810175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.115248"
                        y3="0.371762"
                        z3="-0.897434"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.986268"
                        y3="-1.616935"
                        z3="-0.003339"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.935328"
                        y3="-0.337966"
                        z3="-0.712916"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.708771"
                        y3="0.249644"
                        z3="-1.193292"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.624922"
                        y3="-0.337172"
                        z3="-0.869155"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.192355"
                        y3="-0.293172"
                        z3="0.40619"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.369499"
                        y3="-0.878811"
                        z3="-1.904982"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.476891"
                        y3="0.29595"
                        z3="1.595574"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.61849"
                        y3="-1.413066"
                        z3="-1.6407"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.071718"
                        y3="-1.354741"
                        z3="-0.335043"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.407811"
                        y3="-1.953996"
                        z3="0.021016"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.318419"
                        y3="2.576224"
                        z3="1.028757"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.716925"
                        y3="3.651035"
                        z3="0.769991"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.878538"
                        y3="5.925435"
                        z3="0.243797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.235857"
                        y3="0.409349"
                        z3="-0.773225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.30659"
                        y3="-3.033248"
                        z3="0.88219"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.299295"
                        y3="-2.007028"
                        z3="-1.37379"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.403868"
                        y3="-1.980417"
                        z3="0.002455"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.346453"
                        y3="0.239314"
                        z3="1.615941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.836213"
                        y3="1.116595"
                        z3="1.467504"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.673871"
                        y3="-0.775971"
                        z3="2.332934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.21834"
                        y3="-1.575173"
                        z3="2.530836"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.970626"
                        y3="-0.90826"
                        z3="-2.910937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.226446"
                        y3="0.58083"
                        z3="2.343676"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.146535"
                        y3="-0.477692"
                        z3="2.053614"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.206366"
                        y3="-1.85687"
                        z3="-2.433035"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.931996"
                        y3="2.848708"
                        z3="1.897669"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.992773"
                        y3="2.491282"
                        z3="0.166731"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.406261"
                        y3="3.721567"
                        z3="1.623943"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.321774"
                        y3="3.391981"
                        z3="-0.110173"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.625347"
                        y3="6.117404"
                        z3="1.024213"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.413006"
                        y3="5.752053"
                        z3="-0.698365"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.267254"
                        y3="6.820926"
                        z3="0.129652"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.236298"
                        y3="1.683221"
                        z3="-1.886993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-4.717,-1.7817,1.3012;-5.3958,-1.4179,-.7073;-4.421,-3.272,-.2239;3.1641,1.4901,-1.5523;1.0145,-2.3438,.1148;.7119,1.2549,-1.9155;.3674,1.366,1.2712;.0267,4.8585,.5726;-2.3929,-.7952,.6493;4.3954,-.0917,-.293;3.3216,-1.9799,.6023;4.4434,-1.6147,-.3655;4.3289,.173,1.2303;3.5913,-1.0502,1.8102;3.1152,.3718,-.8974;1.9863,-1.6169,-.0033;1.9353,-.338,-.7129;.7088,.2496,-1.1933;-.6249,-.3372,-.8692;-1.1924,-.2932,.4062;-1.3695,-.8788,-1.905;-.4769,.2959,1.5956;-2.6185,-1.4131,-1.6407;-3.0717,-1.3547,-.335;-4.4078,-1.954,.021;-.3184,2.5762,1.0288;.7169,3.651,.77;.8785,5.9254,.2438;5.2359,.4093,-.7732;3.3066,-3.0332,.8822;4.2993,-2.007,-1.3738;5.4039,-1.9804,.0025;5.3465,.2393,1.6159;3.8362,1.1166,1.4675;2.6739,-.776,2.3329;4.2183,-1.5752,2.5308;-.9706,-.9083,-2.9109;-1.2264,.5808,2.3437;.1465,-.4777,2.0536;-3.2064,-1.8569,-2.433;-.932,2.8487,1.8977;-.9928,2.4913,.1667;1.4063,3.7216,1.6239;1.3218,3.392,-.1102;1.6253,6.1174,1.0242;1.413,5.7521,-.6984;.2673,6.8209,.1297;2.2363,1.6832,-1.887;</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">1592</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">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1148</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2850.3383976394 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">1.477e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.462 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">0.222 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.690 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="-4.71700175"
                                 y3="-1.78169222"
                                 z3="1.30120064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.39582356"
                                 y3="-1.41793022"
                                 z3="-0.70734311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-4.42096128"
                                 y3="-3.27197066"
                                 z3="-0.22392513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.16406394"
                                 y3="1.490132"
                                 z3="-1.55235017">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.01454424"
                                 y3="-2.34382012"
                                 z3="0.11482441">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.711927"
                                 y3="1.2548794"
                                 z3="-1.91545804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.3673513"
                                 y3="1.36595876"
                                 z3="1.27124644">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.0266878"
                                 y3="4.85854353"
                                 z3="0.57257395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-2.39286379"
                                 y3="-0.79523046"
                                 z3="0.64929724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.39540542"
                                 y3="-0.09174541"
                                 z3="-0.29304797">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.32156185"
                                 y3="-1.97994816"
                                 z3="0.60233642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.44336175"
                                 y3="-1.61472813"
                                 z3="-0.36547813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.32886097"
                                 y3="0.17295769"
                                 z3="1.23034364">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5913354"
                                 y3="-1.05015221"
                                 z3="1.81017507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.11524822"
                                 y3="0.37176199"
                                 z3="-0.89743436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.98626779"
                                 y3="-1.61693468"
                                 z3="-0.00333881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.9353278"
                                 y3="-0.33796573"
                                 z3="-0.7129163">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.70877062"
                                 y3="0.24964383"
                                 z3="-1.19329222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.62492234"
                                 y3="-0.33717217"
                                 z3="-0.86915488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.19235511"
                                 y3="-0.29317152"
                                 z3="0.4061901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.36949862"
                                 y3="-0.87881056"
                                 z3="-1.90498226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.47689135"
                                 y3="0.29595019"
                                 z3="1.5955737">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.61849047"
                                 y3="-1.41306634"
                                 z3="-1.64070002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.07171789"
                                 y3="-1.35474103"
                                 z3="-0.3350431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.4078113"
                                 y3="-1.95399576"
                                 z3="0.0210157">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.31841869"
                                 y3="2.57622361"
                                 z3="1.02875706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.71692472"
                                 y3="3.65103489"
                                 z3="0.76999064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.87853772"
                                 y3="5.92543456"
                                 z3="0.24379668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.23585696"
                                 y3="0.40934904"
                                 z3="-0.77322454">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.30658957"
                                 y3="-3.03324767"
                                 z3="0.88218964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.29929452"
                                 y3="-2.007028"
                                 z3="-1.3737903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.4038684"
                                 y3="-1.98041651"
                                 z3="0.00245519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.3464529"
                                 y3="0.23931447"
                                 z3="1.61594118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.83621253"
                                 y3="1.11659546"
                                 z3="1.46750415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.67387051"
                                 y3="-0.77597055"
                                 z3="2.33293412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.21834034"
                                 y3="-1.5751729"
                                 z3="2.53083612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.97062574"
                                 y3="-0.90826033"
                                 z3="-2.91093748">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.2264463"
                                 y3="0.58083007"
                                 z3="2.34367634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.14653526"
                                 y3="-0.47769191"
                                 z3="2.05361415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.20636568"
                                 y3="-1.85687013"
                                 z3="-2.43303503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.93199635"
                                 y3="2.84870788"
                                 z3="1.89766924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.99277316"
                                 y3="2.49128167"
                                 z3="0.16673131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.40626058"
                                 y3="3.72156694"
                                 z3="1.62394289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.32177433"
                                 y3="3.3919813"
                                 z3="-0.11017262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.62534731"
                                 y3="6.11740432"
                                 z3="1.02421309">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.41300611"
                                 y3="5.75205321"
                                 z3="-0.69836536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.26725447"
                                 y3="6.82092648"
                                 z3="0.12965187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.23629757"
                                 y3="1.68322054"
                                 z3="-1.88699283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a48" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H20F3NO5">
                           <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">379.2022095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-4.717,-1.7817,1.3012;-5.3958,-1.4179,-.7073;-4.421,-3.272,-.2239;3.1641,1.4901,-1.5524;1.0145,-2.3438,.1148;.7119,1.2549,-1.9155;.3674,1.366,1.2712;.0267,4.8585,.5726;-2.3929,-.7952,.6493;4.3954,-.0917,-.293;3.3216,-1.9799,.6023;4.4434,-1.6147,-.3655;4.3289,.173,1.2303;3.5913,-1.0502,1.8102;3.1152,.3718,-.8974;1.9863,-1.6169,-.0033;1.9353,-.338,-.7129;.7088,.2496,-1.1933;-.6249,-.3372,-.8692;-1.1924,-.2932,.4062;-1.3695,-.8788,-1.905;-.4769,.296,1.5956;-2.6185,-1.4131,-1.6407;-3.0717,-1.3547,-.335;-4.4078,-1.954,.021;-.3184,2.5762,1.0288;.7169,3.651,.77;.8785,5.9254,.2438;5.2359,.4093,-.7732;3.3066,-3.0332,.8822;4.2993,-2.007,-1.3738;5.4039,-1.9804,.0025;5.3465,.2393,1.6159;3.8362,1.1166,1.4675;2.6739,-.776,2.3329;4.2183,-1.5752,2.5308;-.9706,-.9083,-2.9109;-1.2264,.5808,2.3437;.1465,-.4777,2.0536;-3.2064,-1.8569,-2.433;-.932,2.8487,1.8977;-.9928,2.4913,.1667;1.4063,3.7216,1.6239;1.3218,3.392,-.1102;1.6253,6.1174,1.0242;1.413,5.7521,-.6984;.2673,6.8209,.1297;2.2363,1.6832,-1.887;</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="F"
                        id="a1"
                        x3="-4.717002"
                        y3="-1.781692"
                        z3="1.301201"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.395824"
                        y3="-1.41793"
                        z3="-0.707343"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-4.420961"
                        y3="-3.271971"
                        z3="-0.223925"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.164064"
                        y3="1.490132"
                        z3="-1.55235"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.014544"
                        y3="-2.34382"
                        z3="0.114824"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.711927"
                        y3="1.254879"
                        z3="-1.915458"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.367351"
                        y3="1.365959"
                        z3="1.271246"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.026688"
                        y3="4.858544"
                        z3="0.572574"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-2.392864"
                        y3="-0.79523"
                        z3="0.649297"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.395405"
                        y3="-0.091745"
                        z3="-0.293048"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.321562"
                        y3="-1.979948"
                        z3="0.602336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.443362"
                        y3="-1.614728"
                        z3="-0.365478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.328861"
                        y3="0.172958"
                        z3="1.230344"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.591335"
                        y3="-1.050152"
                        z3="1.810175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.115248"
                        y3="0.371762"
                        z3="-0.897434"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.986268"
                        y3="-1.616935"
                        z3="-0.003339"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.935328"
                        y3="-0.337966"
                        z3="-0.712916"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.708771"
                        y3="0.249644"
                        z3="-1.193292"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.624922"
                        y3="-0.337172"
                        z3="-0.869155"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.192355"
                        y3="-0.293172"
                        z3="0.40619"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.369499"
                        y3="-0.878811"
                        z3="-1.904982"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.476891"
                        y3="0.29595"
                        z3="1.595574"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.61849"
                        y3="-1.413066"
                        z3="-1.6407"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.071718"
                        y3="-1.354741"
                        z3="-0.335043"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.407811"
                        y3="-1.953996"
                        z3="0.021016"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.318419"
                        y3="2.576224"
                        z3="1.028757"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.716925"
                        y3="3.651035"
                        z3="0.769991"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.878538"
                        y3="5.925435"
                        z3="0.243797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.235857"
                        y3="0.409349"
                        z3="-0.773225"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.30659"
                        y3="-3.033248"
                        z3="0.88219"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.299295"
                        y3="-2.007028"
                        z3="-1.37379"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.403868"
                        y3="-1.980417"
                        z3="0.002455"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.346453"
                        y3="0.239314"
                        z3="1.615941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.836213"
                        y3="1.116595"
                        z3="1.467504"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.673871"
                        y3="-0.775971"
                        z3="2.332934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.21834"
                        y3="-1.575173"
                        z3="2.530836"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.970626"
                        y3="-0.90826"
                        z3="-2.910937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.226446"
                        y3="0.58083"
                        z3="2.343676"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.146535"
                        y3="-0.477692"
                        z3="2.053614"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.206366"
                        y3="-1.85687"
                        z3="-2.433035"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.931996"
                        y3="2.848708"
                        z3="1.897669"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.992773"
                        y3="2.491282"
                        z3="0.166731"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.406261"
                        y3="3.721567"
                        z3="1.623943"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.321774"
                        y3="3.391981"
                        z3="-0.110173"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.625347"
                        y3="6.117404"
                        z3="1.024213"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.413006"
                        y3="5.752053"
                        z3="-0.698365"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.267254"
                        y3="6.820926"
                        z3="0.129652"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.236298"
                        y3="1.683221"
                        z3="-1.886993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a48" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
               </bondArray>
               <formula concise="C19H20F3NO5">
                  <atomArray count="19 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">379.2022095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H20F3NO5/c1-27-6-7-28-9-13-12(4-5-14(23-13)19(20,21)22)18(26)15-16(24)10-2-3-11(8-10)17(15)25/h4-5,10-11,24H,2-3,6-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,13,14,21,23,27,26,12,22,10,11,19,20,24,17,15,16,18,25,1,2,3,9,4,5,6,8,7/E:(20,21,22)/CRV:4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,25.1,26.1/rA:48nFFFOO1O1OON2CCCCCC3C3C3C3C3C3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;s10;s11s13;s4s10;s5s11;s15s16;s6s17;s18;s9s19;s19;s7s20;s21;s9s23;s1s2s3s24;s7;s8s26;s8;s10;s11;s12;s12;s13;s13;s14;s14;s21;s22;s22;s23;s26;s26;s27;s27;s28;s28;s28;s4;/rC:-4.717,-1.7817,1.3012;-5.3958,-1.4179,-.7073;-4.421,-3.272,-.2239;3.1641,1.4901,-1.5523;1.0145,-2.3438,.1148;.7119,1.2549,-1.9155;.3674,1.366,1.2712;.0267,4.8585,.5726;-2.3929,-.7952,.6493;4.3954,-.0917,-.293;3.3216,-1.9799,.6023;4.4434,-1.6147,-.3655;4.3289,.173,1.2303;3.5913,-1.0502,1.8102;3.1152,.3718,-.8974;1.9863,-1.6169,-.0033;1.9353,-.338,-.7129;.7088,.2496,-1.1933;-.6249,-.3372,-.8692;-1.1924,-.2932,.4062;-1.3695,-.8788,-1.905;-.4769,.2959,1.5956;-2.6185,-1.4131,-1.6407;-3.0717,-1.3547,-.335;-4.4078,-1.954,.021;-.3184,2.5762,1.0288;.7169,3.651,.77;.8785,5.9254,.2438;5.2359,.4093,-.7732;3.3066,-3.0332,.8822;4.2993,-2.007,-1.3738;5.4039,-1.9804,.0025;5.3465,.2393,1.6159;3.8362,1.1166,1.4675;2.6739,-.776,2.3329;4.2183,-1.5752,2.5308;-.9706,-.9083,-2.9109;-1.2264,.5808,2.3437;.1465,-.4777,2.0536;-3.2064,-1.8569,-2.433;-.932,2.8487,1.8977;-.9928,2.4913,.1667;1.4063,3.7216,1.6239;1.3218,3.392,-.1102;1.6253,6.1174,1.0242;1.413,5.7521,-.6984;.2673,6.8209,.1297;2.2363,1.6832,-1.887;</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="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 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">2743</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2481.5362</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1393.2265</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1466.66076201</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2850.33839764</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4316.99915965</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7679.46526524</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3362.46610559</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03536425</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2927.50282276</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1460.84206075</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398311</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.999955408384</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.999955408384</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">207.999910816769</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.538069334712</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="1148"
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17.2494 17.3653 17.5808 17.7377 17.9361 18.0240 18.1453 18.3292 18.4952 18.5217 18.6745 19.0483 19.1475 19.2364 19.3674 19.6190 19.6868 19.7741 19.8929 19.9930 20.2720 20.3689 20.6301 20.6918 20.8458 21.0019 21.1043 21.1673 21.3434 21.4598 21.6240 21.6860 22.0145 22.0717 22.2841 22.3357 22.4557 22.6509 22.7058 22.9810 23.1305 23.2620 23.3205 23.4491 23.6788 23.8439 23.9605 24.0396 24.2089 24.3120 24.4162 24.5500 24.7027 24.7674 24.9135 25.0864 25.2908 25.4005 25.4357 25.5413 25.7634 25.9832 26.0012 26.1687 26.3664 26.4622 26.6859 26.7974 26.8407 27.0494 27.1089 27.2503 27.3633 27.5304 27.6042 27.6502 27.8807 28.0616 28.0940 28.2279 28.3769 28.4719 28.5485 28.6655 28.8579 28.9433 29.0157 29.0922 29.2639 29.4479 29.4843 29.7574 29.9856 30.0357 30.3267 30.3456 30.4552 30.7284 30.8748 31.0400 31.1548 31.2814 31.3588 31.5911 31.6785 31.7367 31.9615 32.1356 32.2740 32.5040 32.8106 32.8689 32.9997 33.1953 33.3453 33.3717 33.4846 33.5041 33.8791 33.9703 34.1771 34.2638 34.2893 34.4793 34.6310 34.7879 34.8740 35.0499 35.2144 35.2452 35.2793 35.4852 35.6243 35.7712 35.8168 36.2476 36.3812 36.5025 36.6400 36.9223 37.0865 37.1356 37.2205 37.3275 37.3901 37.8139 38.0957 38.2302 38.3253 38.4643 38.7234 38.8705 38.9846 39.2641 39.3633 39.3821 39.6124 39.7963 39.9927 40.2282 40.2522 40.3823 40.4679 40.7129 40.8834 41.0450 41.1136 41.3144 41.4852 41.6030 41.6765 41.8323 41.9350 42.1117 42.2032 42.2795 42.4847 42.5180 42.6773 42.7039 42.8103 43.1564 43.2161 43.3442 43.4885 43.5844 43.7133 43.8748 43.9115 44.0142 44.2442 44.3807 44.5153 44.7085 44.9126 44.9580 45.1689 45.2854 45.5694 45.7054 45.8425 46.2502 46.3397 46.6070 46.8246 47.0509 47.1918 47.2568 47.4648 47.7042 47.9578 48.2653 48.4436 48.6059 48.7267 48.8354 48.9396 49.1477 49.2722 49.6748 50.0291 50.1712 50.2728 50.6006 51.0471 51.1517 51.4481 51.5195 51.6615 51.9532 52.0304 52.2535 52.3853 52.9494 53.3764 53.4436 53.6546 53.7879 53.9302 54.0618 54.2311 54.4536 54.8076 55.0006 55.1597 55.2994 55.5947 55.9922 56.0174 56.2820 56.3479 56.5253 56.7759 57.0674 57.3047 57.4565 57.6972 57.9399 58.0198 58.1575 58.4016 58.7465 58.8107 59.0224 59.5358 59.5869 59.7484 60.1680 60.3715 60.4273 60.4695 60.6621 60.7257 60.8232 61.2294 61.4157 61.5768 62.1141 62.3998 62.5452 62.8406 63.0828 63.0884 63.4267 63.6104 63.8148 63.9708 64.2011 64.3639 64.6102 64.7863 65.0025 65.1191 65.3755 65.4703 65.6997 65.8653 66.0080 66.3003 66.5875 66.9960 67.0921 67.2553 67.4402 67.6863 67.8106 68.0009 68.1633 68.4333 68.9408 69.2129 69.6122 69.9597 70.1793 70.3359 70.4475 70.7693 70.8644 71.1252 71.3559 71.4311 71.6057 71.7991 71.9126 72.0826 72.1941 72.4912 72.6302 72.8146 73.0086 73.2436 73.5194 73.6579 73.9297 74.2219 74.2635 74.4882 75.0127 75.1819 75.2617 75.4632 75.6190 75.7146 76.0683 76.1719 76.3792 76.6136 76.8676 76.9999 77.2824 77.3437 77.6324 77.7679 77.9990 78.1776 78.2988 78.3205 78.6388 78.8002 79.0455 79.0929 79.1817 79.4169 79.4591 79.5734 79.7397 80.0094 80.1687 80.3044 80.4022 80.5924 80.7121 80.8651 80.8959 81.1597 81.3072 81.3909 81.5551 81.6516 81.8442 81.8934 82.0841 82.1323 82.2118 82.4209 82.7028 82.8619 82.9776 83.1207 83.3905 83.4594 83.6005 83.9258 84.0530 84.1183 84.3349 84.4092 84.5772 84.8618 84.9735 85.0618 85.2373 85.2802 85.4266 85.5676 85.7966 85.9257 86.2092 86.2946 86.3686 86.5419 86.6647 86.7629 86.9267 87.0139 87.2986 87.3541 87.4169 87.6098 87.8129 87.8604 87.9575 88.1572 88.3475 88.5091 88.6246 88.7083 88.8992 88.9993 89.1015 89.1492 89.3497 89.6211 89.7271 89.7696 89.9311 89.9673 90.0214 90.1776 90.2158 90.4086 90.5135 90.6668 90.8261 90.9464 91.0222 91.1595 91.2717 91.4388 91.6465 91.8062 91.8545 91.9507 92.1193 92.2787 92.4163 92.6397 92.6999 92.8392 92.9178 93.0050 93.3003 93.3938 93.5102 93.5903 93.8847 94.0705 94.1588 94.3412 94.5452 94.5947 94.7251 94.8779 94.9838 95.2216 95.3612 95.4315 95.5154 95.7215 95.8936 95.9225 96.0307 96.2563 96.5499 96.6233 96.7168 96.8035 97.0717 97.1463 97.5443 97.7166 97.7896 97.8520 97.9715 98.1815 98.3651 98.4560 98.6406 98.6837 98.9512 99.1709 99.4247 99.7545 99.8769 100.0703 100.1466 100.3678 100.4857 100.6091 100.7750 100.9597 101.0745 101.1957 101.2816 101.4474 101.4862 101.5365 101.6950 102.0669 102.3368 102.4713 102.5504 102.6626 102.8720 103.0096 103.2615 103.3509 103.5024 103.7751 103.8137 104.1673 104.2861 104.4357 104.4385 104.6534 104.7629 104.8323 105.0034 105.1240 105.4043 105.5982 105.7081 105.8024 105.9507 106.0461 106.2096 106.3212 106.3832 106.4578 106.6316 106.7423 106.9191 107.0524 107.2655 107.6985 107.7574 107.9819 108.1104 108.3318 108.5246 108.5993 108.6546 108.8837 108.9787 109.1923 109.2668 109.4579 109.6621 109.8789 109.9954 110.0521 110.1937 110.2795 110.5186 110.7634 110.8880 111.0002 111.0853 111.1920 111.2751 111.5976 111.6626 111.8493 112.0268 112.1637 112.3273 112.3980 112.7634 112.8314 113.0659 113.3154 113.7603 113.8350 113.9250 114.0268 114.2746 114.3979 114.5701 114.8512 115.0030 115.1996 115.4340 115.4586 115.6854 115.7772 116.0372 116.0786 116.2994 116.4733 116.5172 116.7266 116.9357 116.9917 117.0664 117.1919 117.5592 117.7419 117.8421 117.9440 118.0758 118.1982 118.4996 118.5722 118.6957 118.9289 119.0251 119.3030 119.4326 119.7111 119.8318 120.1763 120.4819 120.5522 120.6652 120.8283 120.8937 120.9540 121.1728 121.4337 121.7275 121.7702 122.1758 122.3887 122.5714 122.6410 122.7937 123.1820 123.3367 123.6407 123.8895 124.0892 124.3994 124.5825 124.6799 125.1538 125.3586 125.5954 125.6322 125.8500 126.2188 126.4234 126.6777 126.8655 127.0823 127.1072 127.3325 127.4552 127.8496 128.0145 128.0717 128.6939 128.9034 129.0255 129.4423 129.9589 130.1217 130.2906 130.4630 130.6951 130.8697 130.8965 131.2310 131.4338 131.5725 132.1119 132.2627 132.6949 132.7173 133.1086 133.4853 133.7208 133.8528 133.9864 134.1805 134.6409 135.1529 135.4081 135.4663 135.5597 135.7672 136.0159 136.0839 136.2054 136.3962 136.5510 136.9193 137.2307 137.5658 137.6669 138.0911 138.2758 138.6473 139.1032 139.3383 139.4572 139.5723 139.7675 139.8688 140.5101 140.6155 140.8718 141.0601 141.3979 141.4696 141.6255 141.8352 142.0776 142.2218 142.4377 142.4882 142.5464 142.8978 143.0666 143.1521 143.7971 143.9266 144.0926 144.2468 144.3027 144.4901 144.9832 145.1732 145.5511 146.0027 146.1073 146.4093 146.7389 146.8551 147.0553 147.2508 147.4057 147.6086 147.6871 148.0631 148.3542 148.8138 149.3545 149.5232 149.6522 150.0537 150.1715 150.3606 151.1060 151.1963 151.6939 151.9924 152.2493 152.6190 152.8672 153.2108 153.2604 153.7964 153.9289 153.9869 154.1706 154.5633 155.0232 155.5856 155.7962 155.8777 156.1723 156.2906 156.6229 156.8548 157.1875 157.3020 157.6088 158.0072 158.4159 159.4178 159.5890 159.8363 159.9480 160.1076 160.7049 161.5717 162.4191 163.0348 163.5746 164.0793 164.7892 165.0289 165.9063 166.4215 166.7336 167.5892 168.5446 168.9950 169.4277 169.9278 171.1923 171.2782 171.9494 172.7620 174.1772 174.2949 175.3872 177.3376 177.7172 178.4540 178.9549 179.6356 180.6775 181.9611 183.0344 184.6662 185.1978 186.7361 187.4150 187.9407 188.5158 188.5646 188.6097 188.7901 188.9648 188.9770 189.0816 189.2906 189.4476 189.6031 189.7534 189.9312 190.1554 190.6329 191.7143 192.3350 192.3813 192.5088 193.2115 193.2655 194.5067 194.8895 195.3765 196.0868 196.7456 196.9628 198.1511 198.2624 201.1619 201.8691 202.7995 203.1040 203.8268 205.1749 205.3563 206.6993 207.2452 207.5916 209.1808 210.2459 212.1666 227.6659 228.5738 228.7097 232.6524 233.3871 235.8803 238.7890 240.9827 241.6178 244.4485 245.8621 247.0608 247.3285 249.8915 251.8449 623.2680 625.7327 626.4132 632.5326 634.0533 635.1673 636.5917 637.0887 637.5443 638.2587 638.5650 640.6944 641.1250 641.3361 643.3653 643.8006 644.4508 644.8303 649.2231 893.9086 1201.9883 1202.2787 1205.7562 1206.3048 1212.7334 1556.0173 1561.0810 1563.1879</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="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.168032 -0.181486 -0.181332 -0.306483 -0.452286 -0.448072 -0.364988 -0.376964 -0.336114 0.222886 0.253543 -0.269294 -0.210497 -0.229208 0.170347 0.127742 -0.199170 0.312422 0.044996 0.100870 -0.108638 0.027401 -0.185239 0.122194 0.508988 0.009836 0.042864 -0.116686 0.081361 0.070692 0.098396 0.097066 0.100492 0.094555 0.096460 0.099818 0.151300 0.111957 0.120379 0.155404 0.103027 0.091802 0.078014 0.067127 0.090551 0.092551 0.115856 0.273592</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F F F O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.1680 9.1815 9.1813 8.3065 8.4523 8.4481 8.3650 8.3770 7.3361 5.7771 5.7465 6.2693 6.2105 6.2292 5.8297 5.8723 6.1992 5.6876 5.9550 5.8991 6.1086 5.9726 6.1852 5.8778 5.4910 5.9902 5.9571 6.1167 0.9186 0.9293 0.9016 0.9029 0.8995 0.9054 0.9035 0.9002 0.8487 0.8880 0.8796 0.8446 0.8970 0.9082 0.9220 0.9329 0.9094 0.9074 0.8841 0.7264</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="48">-0.1680 -0.1815 -0.1813 -0.3065 -0.4523 -0.4481 -0.3650 -0.3770 -0.3361 0.2229 0.2535 -0.2693 -0.2105 -0.2292 0.1703 0.1277 -0.1992 0.3124 0.0450 0.1009 -0.1086 0.0274 -0.1852 0.1222 0.5090 0.0098 0.0429 -0.1167 0.0814 0.0707 0.0984 0.0971 0.1005 0.0946 0.0965 0.0998 0.1513 0.1120 0.1204 0.1554 0.1030 0.0918 0.0780 0.0671 0.0906 0.0926 0.1159 0.2736</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.1413 1.1157 1.1146 2.2596 2.0322 2.0463 1.9257 1.9357 3.0807 3.7387 3.6143 4.0763 3.9458 3.9330 3.9903 4.0622 3.2885 3.8648 3.5401 3.8494 4.0272 3.8389 4.0222 3.8668 4.5020 3.8594 3.9196 3.9197 1.0211 1.0258 1.0129 1.0078 1.0064 1.0172 1.0151 1.0068 1.0057 1.0178 0.9929 1.0046 1.0060 1.0025 0.9974 1.0061 0.9879 0.9887 0.9915 1.0528</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.1413 1.1157 1.1146 2.2596 2.0322 2.0463 1.9257 1.9357 3.0807 3.7387 3.6143 4.0763 3.9458 3.9330 3.9903 4.0622 3.2885 3.8648 3.5401 3.8494 4.0272 3.8389 4.0222 3.8668 4.5020 3.8594 3.9196 3.9197 1.0211 1.0258 1.0129 1.0078 1.0064 1.0172 1.0151 1.0068 1.0057 1.0178 0.9929 1.0046 1.0060 1.0025 0.9974 1.0061 0.9879 0.9887 0.9915 1.0528</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">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="52">1.1571 1.1297 1.1290 1.3455 0.8223 1.9351 1.7492 0.1938 0.9267 0.9052 0.9746 0.9533 1.5451 1.3999 0.9162 0.8728 0.9878 0.9955 0.9076 0.8704 0.9875 -0.1061 0.9913 0.9958 0.9978 0.9318 0.9930 1.0008 1.0080 0.9888 1.3506 0.9695 1.1053 0.8671 1.2949 1.3916 0.9128 1.4441 0.9831 1.0376 0.9706 1.4384 0.9548 1.0004 0.9671 0.9660 0.9898 0.9791 0.9760 0.9799 0.9833 0.9817</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="52">0 24 1 24 2 24 3 14 3 47 4 15 5 17 5 47 6 21 6 25 7 26 7 27 8 19 8 23 9 11 9 12 9 14 9 28 10 11 10 13 10 15 10 16 10 29 11 30 11 31 12 13 12 32 12 33 13 34 13 35 14 16 15 16 16 17 17 18 18 19 18 20 19 21 20 22 20 36 21 37 21 38 22 23 22 39 23 24 25 26 25 40 25 41 26 42 26 43 27 44 27 45 27 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027559154</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1466.688321163236</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">46.95674 -43.33307 3.62368 27.31370 -26.58882 0.72488 7.28391 -7.66717 -0.38326</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.71529</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.44352</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
