<?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 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 2 3 3 3 3 3 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 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.795369"
                        y3="-3.427295"
                        z3="1.86737"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.927888"
                        y3="1.270991"
                        z3="-0.378891"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.16669"
                        y3="-1.459148"
                        z3="-0.43666"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.653321"
                        y3="-2.150136"
                        z3="0.790746"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.478681"
                        y3="-3.115679"
                        z3="-0.337849"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.586293"
                        y3="-2.377246"
                        z3="-1.562693"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.392513"
                        y3="-3.296376"
                        z3="-2.612511"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.848844"
                        y3="-0.847035"
                        z3="0.685257"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4942"
                        y3="0.62925"
                        z3="0.804143"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.506926"
                        y3="-2.940803"
                        z3="2.090979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.347386"
                        y3="-1.08199"
                        z3="0.566176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.847096"
                        y3="-2.718292"
                        z3="0.743087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.055589"
                        y3="-2.004691"
                        z3="-0.397825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.713406"
                        y3="2.592906"
                        z3="-0.541524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.631109"
                        y3="-1.640913"
                        z3="2.864735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.741045"
                        y3="-3.999127"
                        z3="2.867162"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.052998"
                        y3="3.397179"
                        z3="0.375704"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.206976"
                        y3="3.141984"
                        z3="-1.728391"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.880293"
                        y3="4.759008"
                        z3="0.108147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.043736"
                        y3="4.488792"
                        z3="-2.00031"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.375029"
                        y3="5.291939"
                        z3="-1.071471"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.796503"
                        y3="-2.91625"
                        z3="-1.481447"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.161315"
                        y3="5.621029"
                        z3="1.103773"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.574085"
                        y3="5.086948"
                        z3="-3.269619"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.488462"
                        y3="-1.323174"
                        z3="1.59761"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.984478"
                        y3="1.057481"
                        z3="1.686042"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.412124"
                        y3="0.740851"
                        z3="0.93597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.557929"
                        y3="-1.317713"
                        z3="-1.355656"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.571755"
                        y3="-2.148252"
                        z3="0.590047"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.756884"
                        y3="-0.675125"
                        z3="-0.359504"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.873938"
                        y3="-0.612731"
                        z3="1.397254"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.199477"
                        y3="-0.895972"
                        z3="2.306004"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.136421"
                        y3="-1.815925"
                        z3="3.815346"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.648662"
                        y3="-1.224743"
                        z3="3.077336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.684204"
                        y3="-4.936584"
                        z3="2.311752"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.724659"
                        y3="-3.665993"
                        z3="3.069359"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.227813"
                        y3="-4.195875"
                        z3="3.823422"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.721014"
                        y3="2.498304"
                        z3="-2.433563"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.242822"
                        y3="6.348586"
                        z3="-1.277941"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.667267"
                        y3="5.619272"
                        z3="2.071062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.855863"
                        y3="5.264848"
                        z3="1.276896"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.096621"
                        y3="6.654904"
                        z3="0.766317"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.289622"
                        y3="5.884716"
                        z3="-3.062237"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.076378"
                        y3="4.343648"
                        z3="-3.887778"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.314711"
                        y3="-3.695806"
                        z3="-2.589391"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.939886"
                        y3="-3.158689"
                        z3="-3.499619"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.663807"
                        y3="2.992722"
                        z3="1.302008"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.772947"
                        y3="5.527207"
                        z3="-3.866074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.7954,-3.4273,1.8674;-1.9279,1.271,-.3789;-1.1667,-1.4591,-.4367;.6533,-2.1501,.7907;2.4787,-3.1157,-.3378;.5863,-2.3772,-1.5627;2.3925,-3.2964,-2.6125;-1.8488,-.847,.6853;-1.4942,.6292,.8041;2.5069,-2.9408,2.091;-3.3474,-1.082,.5662;1.8471,-2.7183,.7431;.0556,-2.0047,-.3978;-1.7134,2.5929,-.5415;2.6311,-1.6409,2.8647;1.741,-3.9991,2.8672;-1.053,3.3972,.3757;-2.207,3.142,-1.7284;-.8803,4.759,.1081;-2.0437,4.4888,-2.0003;-1.375,5.2919,-1.0715;1.7965,-2.9162,-1.4814;-.1613,5.621,1.1038;-2.5741,5.0869,-3.2696;-1.4885,-1.3232,1.5976;-1.9845,1.0575,1.686;-.4121,.7409,.936;-1.5579,-1.3177,-1.3557;-3.5718,-2.1483,.59;-3.7569,-.6751,-.3595;-3.8739,-.6127,1.3973;3.1995,-.896,2.306;3.1364,-1.8159,3.8153;1.6487,-1.2247,3.0773;1.6842,-4.9366,2.3118;.7247,-3.666,3.0694;2.2278,-4.1959,3.8234;-2.721,2.4983,-2.4336;-1.2428,6.3486,-1.2779;-.6673,5.6193,2.0711;.8559,5.2648,1.2769;-.0966,6.6549,.7663;-3.2896,5.8847,-3.0622;-3.0764,4.3436,-3.8878;3.3147,-3.6958,-2.5894;1.9399,-3.1587,-3.4996;-.6638,2.9927,1.302;-1.7729,5.5272,-3.8661;</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">1440</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">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1080</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2049.1875088926 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.404e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.403 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">0.188 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.596 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="3.79536883"
                                 y3="-3.42729546"
                                 z3="1.86737011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.92788765"
                                 y3="1.27099086"
                                 z3="-0.37889122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.16669047"
                                 y3="-1.45914755"
                                 z3="-0.43666035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.65332132"
                                 y3="-2.15013568"
                                 z3="0.79074588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.47868076"
                                 y3="-3.11567873"
                                 z3="-0.33784897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.58629295"
                                 y3="-2.37724618"
                                 z3="-1.56269262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.39251282"
                                 y3="-3.29637556"
                                 z3="-2.61251086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.84884424"
                                 y3="-0.84703476"
                                 z3="0.68525723">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4942002"
                                 y3="0.62924962"
                                 z3="0.80414319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.50692608"
                                 y3="-2.94080306"
                                 z3="2.09097909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.34738592"
                                 y3="-1.08198995"
                                 z3="0.56617609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.84709579"
                                 y3="-2.71829242"
                                 z3="0.74308721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.05558949"
                                 y3="-2.00469065"
                                 z3="-0.39782479">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.71340614"
                                 y3="2.59290634"
                                 z3="-0.54152422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.63110852"
                                 y3="-1.64091288"
                                 z3="2.86473482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.74104515"
                                 y3="-3.99912716"
                                 z3="2.86716226">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.05299847"
                                 y3="3.39717941"
                                 z3="0.37570407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.20697625"
                                 y3="3.14198376"
                                 z3="-1.72839143">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.88029251"
                                 y3="4.7590076"
                                 z3="0.10814738">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.04373648"
                                 y3="4.48879225"
                                 z3="-2.00031023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.37502863"
                                 y3="5.29193898"
                                 z3="-1.07147124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.79650321"
                                 y3="-2.91624982"
                                 z3="-1.48144651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.16131474"
                                 y3="5.62102885"
                                 z3="1.10377303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.57408467"
                                 y3="5.08694784"
                                 z3="-3.26961857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.4884617"
                                 y3="-1.32317403"
                                 z3="1.59761014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.98447753"
                                 y3="1.05748079"
                                 z3="1.68604185">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.41212385"
                                 y3="0.74085065"
                                 z3="0.93596977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.55792923"
                                 y3="-1.31771252"
                                 z3="-1.35565574">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.57175528"
                                 y3="-2.14825237"
                                 z3="0.59004677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.75688387"
                                 y3="-0.67512479"
                                 z3="-0.35950437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.87393771"
                                 y3="-0.61273081"
                                 z3="1.397254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.19947736"
                                 y3="-0.89597212"
                                 z3="2.30600439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.13642097"
                                 y3="-1.81592548"
                                 z3="3.81534566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.64866244"
                                 y3="-1.22474282"
                                 z3="3.07733591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.68420434"
                                 y3="-4.93658449"
                                 z3="2.31175227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.72465912"
                                 y3="-3.66599345"
                                 z3="3.06935937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.22781251"
                                 y3="-4.19587516"
                                 z3="3.82342177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.72101431"
                                 y3="2.49830421"
                                 z3="-2.4335628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.24282222"
                                 y3="6.34858623"
                                 z3="-1.27794073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.66726679"
                                 y3="5.61927237"
                                 z3="2.07106195">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.85586264"
                                 y3="5.26484758"
                                 z3="1.27689633">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.09662127"
                                 y3="6.65490397"
                                 z3="0.76631715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.28962184"
                                 y3="5.88471616"
                                 z3="-3.06223694">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.07637834"
                                 y3="4.34364765"
                                 z3="-3.88777766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.31471053"
                                 y3="-3.69580551"
                                 z3="-2.58939051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.93988618"
                                 y3="-3.15868862"
                                 z3="-3.49961923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.66380669"
                                 y3="2.99272153"
                                 z3="1.30200817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.77294718"
                                 y3="5.52720712"
                                 z3="-3.86607369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H24FN5O">
                           <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.2132031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.7954,-3.4273,1.8674;-1.9279,1.271,-.3789;-1.1667,-1.4591,-.4367;.6533,-2.1501,.7907;2.4787,-3.1157,-.3378;.5863,-2.3772,-1.5627;2.3925,-3.2964,-2.6125;-1.8488,-.847,.6853;-1.4942,.6292,.8041;2.5069,-2.9408,2.091;-3.3474,-1.082,.5662;1.8471,-2.7183,.7431;.0556,-2.0047,-.3978;-1.7134,2.5929,-.5415;2.6311,-1.6409,2.8647;1.741,-3.9991,2.8672;-1.053,3.3972,.3757;-2.207,3.142,-1.7284;-.8803,4.759,.1081;-2.0437,4.4888,-2.0003;-1.375,5.2919,-1.0715;1.7965,-2.9162,-1.4814;-.1613,5.621,1.1038;-2.5741,5.0869,-3.2696;-1.4885,-1.3232,1.5976;-1.9845,1.0575,1.686;-.4121,.7409,.936;-1.5579,-1.3177,-1.3557;-3.5718,-2.1483,.59;-3.7569,-.6751,-.3595;-3.8739,-.6127,1.3973;3.1995,-.896,2.306;3.1364,-1.8159,3.8153;1.6487,-1.2247,3.0773;1.6842,-4.9366,2.3118;.7247,-3.666,3.0694;2.2278,-4.1959,3.8234;-2.721,2.4983,-2.4336;-1.2428,6.3486,-1.2779;-.6673,5.6193,2.0711;.8559,5.2648,1.2769;-.0966,6.6549,.7663;-3.2896,5.8847,-3.0622;-3.0764,4.3436,-3.8878;3.3147,-3.6958,-2.5894;1.9399,-3.1587,-3.4996;-.6638,2.9927,1.302;-1.7729,5.5272,-3.8661;</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="3.795369"
                        y3="-3.427295"
                        z3="1.86737"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.927888"
                        y3="1.270991"
                        z3="-0.378891"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.16669"
                        y3="-1.459148"
                        z3="-0.43666"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.653321"
                        y3="-2.150136"
                        z3="0.790746"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.478681"
                        y3="-3.115679"
                        z3="-0.337849"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.586293"
                        y3="-2.377246"
                        z3="-1.562693"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.392513"
                        y3="-3.296376"
                        z3="-2.612511"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.848844"
                        y3="-0.847035"
                        z3="0.685257"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4942"
                        y3="0.62925"
                        z3="0.804143"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.506926"
                        y3="-2.940803"
                        z3="2.090979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.347386"
                        y3="-1.08199"
                        z3="0.566176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.847096"
                        y3="-2.718292"
                        z3="0.743087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.055589"
                        y3="-2.004691"
                        z3="-0.397825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.713406"
                        y3="2.592906"
                        z3="-0.541524"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.631109"
                        y3="-1.640913"
                        z3="2.864735"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.741045"
                        y3="-3.999127"
                        z3="2.867162"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.052998"
                        y3="3.397179"
                        z3="0.375704"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.206976"
                        y3="3.141984"
                        z3="-1.728391"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.880293"
                        y3="4.759008"
                        z3="0.108147"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.043736"
                        y3="4.488792"
                        z3="-2.00031"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.375029"
                        y3="5.291939"
                        z3="-1.071471"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.796503"
                        y3="-2.91625"
                        z3="-1.481447"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.161315"
                        y3="5.621029"
                        z3="1.103773"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.574085"
                        y3="5.086948"
                        z3="-3.269619"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.488462"
                        y3="-1.323174"
                        z3="1.59761"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.984478"
                        y3="1.057481"
                        z3="1.686042"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.412124"
                        y3="0.740851"
                        z3="0.93597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.557929"
                        y3="-1.317713"
                        z3="-1.355656"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.571755"
                        y3="-2.148252"
                        z3="0.590047"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.756884"
                        y3="-0.675125"
                        z3="-0.359504"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.873938"
                        y3="-0.612731"
                        z3="1.397254"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.199477"
                        y3="-0.895972"
                        z3="2.306004"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.136421"
                        y3="-1.815925"
                        z3="3.815346"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.648662"
                        y3="-1.224743"
                        z3="3.077336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.684204"
                        y3="-4.936584"
                        z3="2.311752"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.724659"
                        y3="-3.665993"
                        z3="3.069359"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.227813"
                        y3="-4.195875"
                        z3="3.823422"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.721014"
                        y3="2.498304"
                        z3="-2.433563"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.242822"
                        y3="6.348586"
                        z3="-1.277941"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.667267"
                        y3="5.619272"
                        z3="2.071062"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.855863"
                        y3="5.264848"
                        z3="1.276896"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.096621"
                        y3="6.654904"
                        z3="0.766317"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.289622"
                        y3="5.884716"
                        z3="-3.062237"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.076378"
                        y3="4.343648"
                        z3="-3.887778"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.314711"
                        y3="-3.695806"
                        z3="-2.589391"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.939886"
                        y3="-3.158689"
                        z3="-3.499619"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.663807"
                        y3="2.992722"
                        z3="1.302008"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.772947"
                        y3="5.527207"
                        z3="-3.866074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.7954,-3.4273,1.8674;-1.9279,1.271,-.3789;-1.1667,-1.4591,-.4367;.6533,-2.1501,.7907;2.4787,-3.1157,-.3378;.5863,-2.3772,-1.5627;2.3925,-3.2964,-2.6125;-1.8488,-.847,.6853;-1.4942,.6292,.8041;2.5069,-2.9408,2.091;-3.3474,-1.082,.5662;1.8471,-2.7183,.7431;.0556,-2.0047,-.3978;-1.7134,2.5929,-.5415;2.6311,-1.6409,2.8647;1.741,-3.9991,2.8672;-1.053,3.3972,.3757;-2.207,3.142,-1.7284;-.8803,4.759,.1081;-2.0437,4.4888,-2.0003;-1.375,5.2919,-1.0715;1.7965,-2.9162,-1.4814;-.1613,5.621,1.1038;-2.5741,5.0869,-3.2696;-1.4885,-1.3232,1.5976;-1.9845,1.0575,1.686;-.4121,.7409,.936;-1.5579,-1.3177,-1.3557;-3.5718,-2.1483,.59;-3.7569,-.6751,-.3595;-3.8739,-.6127,1.3973;3.1995,-.896,2.306;3.1364,-1.8159,3.8153;1.6487,-1.2247,3.0773;1.6842,-4.9366,2.3118;.7247,-3.666,3.0694;2.2278,-4.1959,3.8234;-2.721,2.4983,-2.4336;-1.2428,6.3486,-1.2779;-.6673,5.6193,2.0711;.8559,5.2648,1.2769;-.0966,6.6549,.7663;-3.2896,5.8847,-3.0622;-3.0764,4.3436,-3.8878;3.3147,-3.6958,-2.5894;1.9399,-3.1587,-3.4996;-.6638,2.9927,1.302;-1.7729,5.5272,-3.8661;</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">2768</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2361.1048</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1374.0126</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1111.29865815</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2049.18750889</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3160.48616704</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5585.35177801</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2424.86561097</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03202542</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2217.74016259</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1106.44150445</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00438989</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000145927854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000145927854</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000291855708</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.878372644359</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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19.9410 20.0087 20.2369 20.3147 20.4496 20.6335 20.7406 20.9018 21.0458 21.1048 21.1547 21.2539 21.3808 21.4148 21.6235 21.6850 21.9069 22.1863 22.5072 22.5886 22.7536 22.9317 23.1290 23.2142 23.5311 23.8496 23.9697 23.9932 24.1921 24.3702 24.4705 24.7847 24.8963 25.0679 25.2064 25.2620 25.4533 25.5498 25.6758 25.7279 25.9193 26.1410 26.3367 26.3819 26.4698 26.6208 26.6802 26.9088 27.1072 27.1558 27.2146 27.3890 27.5848 27.7277 27.8200 28.1667 28.2852 28.4067 28.6044 28.7461 28.9208 28.9959 29.0250 29.1881 29.2837 29.4389 29.6766 29.7491 29.7883 29.9802 30.1368 30.2892 30.3713 30.5269 30.6005 30.8516 30.9002 31.0928 31.1648 31.3624 31.5332 31.6166 31.8051 31.8944 32.0596 32.2161 32.3805 32.4681 32.8523 32.8631 33.1092 33.3047 33.3878 33.6120 33.7459 33.7882 33.9084 33.9667 34.0733 34.3370 34.4689 34.5555 35.0978 35.1279 35.1720 35.4488 35.7305 35.7994 36.0129 36.1920 36.4376 36.5239 36.6022 36.7482 36.8531 37.0637 37.4190 37.7082 37.7845 37.8441 38.0213 38.1658 38.2440 38.3471 38.5040 38.6495 38.9503 39.0919 39.1704 39.2529 39.4278 39.5967 39.6953 39.8579 39.8854 40.0086 40.2800 40.3251 40.5051 40.5498 40.6674 40.7478 40.9806 41.1142 41.2517 41.3961 41.6507 41.9365 41.9782 42.1376 42.2438 42.2743 42.3877 42.5258 42.6066 42.7471 42.7536 42.9323 43.0685 43.1109 43.2500 43.5007 43.6852 43.6896 43.7492 43.9894 44.1861 44.3194 44.4405 44.4913 44.6091 44.7832 44.9891 45.2022 45.3083 45.4714 45.6946 45.8753 46.0526 46.1413 46.3245 46.4855 46.6227 46.8796 46.9414 46.9965 47.0678 47.1733 47.2502 47.3388 47.4327 47.6110 47.7741 47.7902 47.9591 48.0739 48.3023 48.3942 48.6784 49.0126 49.1411 49.2219 49.6212 49.7362 50.0553 50.1117 50.3018 50.4388 50.6129 50.7624 51.0543 51.1485 51.6271 51.9744 52.0900 52.2556 52.6597 53.4765 53.6730 54.2757 54.6353 54.6764 55.0144 55.4136 55.4982 55.6859 55.8445 56.0758 56.5538 56.7044 57.1703 57.2772 57.3028 57.6237 58.0888 58.5338 58.7685 58.8597 59.5327 59.6800 59.9895 60.2069 60.3001 60.4500 60.6520 60.6937 61.0126 61.0807 61.2724 61.6993 61.8945 62.2761 62.5088 62.7068 62.9787 63.1822 63.4788 63.6718 63.8144 63.8774 64.1314 64.2516 64.6915 64.8744 64.9320 65.3625 65.5058 65.7954 65.9121 66.3760 67.0001 67.2021 67.4583 67.5866 67.8040 68.1651 68.2368 68.3831 68.7779 69.2575 69.6190 69.6737 70.1212 70.6612 70.6796 70.8148 71.1503 71.3875 71.6819 71.8446 72.0144 72.2104 72.3036 72.5537 72.6909 72.7964 72.9288 73.1253 73.4775 73.6257 73.8140 74.2905 74.6655 75.0725 75.3114 75.4349 75.9109 76.2811 76.4612 76.5513 76.6932 76.8614 77.1568 77.7106 77.8491 78.0012 78.1583 78.2829 78.3726 78.6465 78.8059 78.9307 79.1260 79.2348 79.2961 79.4521 79.6989 79.7388 79.9286 80.0061 80.1314 80.2377 80.3479 80.5048 81.0813 81.1659 81.3197 81.3660 81.4255 81.5703 81.6804 81.7968 81.9048 81.9690 82.1715 82.3239 82.4008 82.5915 82.7313 82.8617 82.9642 83.0349 83.1348 83.3664 83.5006 83.5290 83.6046 83.7562 83.9877 84.0874 84.1940 84.3394 84.4513 84.6114 84.7103 84.7710 84.9176 85.1253 85.2296 85.2658 85.3766 85.4320 85.8200 85.8437 86.0305 86.1232 86.2882 86.4197 86.4878 86.6036 86.6572 86.8792 87.1270 87.2139 87.3009 87.4212 87.4974 87.6478 87.8452 88.0880 88.2117 88.5106 88.6192 88.7667 88.7885 88.9229 89.0145 89.1082 89.2315 89.3862 89.4845 89.5936 89.9808 90.1006 90.3832 90.5547 90.6673 90.8701 91.0725 91.1655 91.1905 91.5916 91.7948 91.9381 92.0682 92.1090 92.2417 92.2820 92.4866 92.6445 92.9092 93.0918 93.3084 93.4149 93.6578 93.7567 93.8772 93.9418 94.0474 94.1765 94.2472 94.4959 94.5612 94.6156 94.8001 94.8388 94.9477 95.0615 95.3563 95.4367 95.6190 95.8772 95.9011 96.3077 96.4180 96.6029 96.7563 96.8504 97.1240 97.2465 97.3703 97.5163 97.7164 97.7912 97.9736 98.0798 98.1616 98.4266 98.5551 98.6050 98.8305 98.8749 99.0103 99.0553 99.2550 99.5490 99.5575 99.6400 99.7942 100.0745 100.1475 100.3336 100.6329 100.7138 100.8048 100.8716 100.9848 101.0011 101.2685 101.3176 101.5811 101.6905 101.8662 102.0719 102.2074 102.3798 102.4824 102.6520 103.0292 103.2309 103.4782 103.5863 103.7195 104.0248 104.3341 104.3891 104.5928 104.7410 105.0108 105.0847 105.1872 105.4359 105.4739 105.8496 105.9061 106.0443 106.2175 106.3107 106.4212 107.0450 107.0934 107.2395 107.3132 107.4808 107.8682 107.9724 108.2384 108.3178 108.4316 108.6110 108.6758 108.7719 108.9886 109.1609 109.3533 109.5773 109.6702 109.8000 110.0950 110.1948 110.3392 110.5250 110.6812 110.7376 110.9053 111.0942 111.3268 111.4429 111.6829 111.8921 111.9694 112.1026 112.2437 112.2879 112.4520 112.4771 112.5597 112.9554 113.0119 113.1903 113.3931 113.4828 113.5982 113.7533 113.8409 113.8951 113.9542 114.0091 114.0998 114.1908 114.4644 114.6803 114.8567 115.0840 115.2765 115.2998 115.3916 115.4386 115.4958 115.5369 115.6641 115.8310 115.9552 116.2988 116.4223 116.4631 116.9724 117.3229 117.3985 117.4719 117.6106 117.7908 117.9525 118.0390 118.1969 118.2818 118.4030 118.7615 118.8776 119.0935 119.1535 119.2324 119.4838 119.6825 119.8046 120.1886 120.2461 120.5012 120.6358 120.8588 121.4695 121.5502 121.6106 121.7414 122.1354 122.2667 122.5480 122.7717 123.0149 123.0599 123.0947 123.3385 123.4493 123.6004 123.8961 124.1039 124.2970 124.4279 124.6895 125.0751 125.3327 125.5858 125.8350 125.9017 126.2494 126.7158 126.9321 127.3014 127.5661 127.8979 128.0029 128.4089 128.9845 129.3182 129.5396 129.6039 130.0721 130.1174 130.4106 130.6082 130.7377 130.9137 130.9584 131.1529 131.4248 131.5678 131.7497 131.9674 132.1304 132.2633 132.4509 132.5318 132.6776 132.8684 133.1382 133.1709 133.3605 133.7525 133.7713 134.0561 134.3372 134.6879 134.8670 135.0421 135.5623 135.6460 136.2517 136.2709 136.4532 136.5752 136.9300 137.0181 137.3733 137.7901 137.8781 138.5576 138.7425 139.2531 139.6972 139.9192 140.1114 140.2058 140.2583 140.7041 141.0083 141.1646 141.3291 141.4208 141.5646 141.7330 142.0789 142.3083 142.4651 142.5000 142.9476 143.1630 143.5005 143.7964 144.0402 144.1935 144.4130 144.4925 144.7546 144.7967 145.0531 145.4035 145.4972 145.6371 145.8714 145.9070 146.1949 146.2641 146.3617 146.5929 146.6755 146.9910 147.3822 147.4942 147.8542 147.9512 148.0910 148.2708 148.5438 148.7746 148.8376 149.0232 149.1229 149.2025 149.3292 149.5857 149.6852 149.9849 150.1428 150.3169 150.4254 150.5745 150.8755 150.9421 151.2968 151.5711 151.8751 152.0369 152.3207 152.5681 152.8898 153.3500 153.5581 153.6869 153.9097 154.3075 154.7438 154.8167 155.0390 155.2366 155.4884 155.9306 156.0171 156.1119 156.4600 156.6637 156.7429 156.9056 157.1118 157.3203 157.4748 157.6138 157.9514 158.1588 158.3645 158.4892 158.7284 158.7990 158.9643 159.0925 159.2833 159.8039 160.0060 160.5637 160.7915 162.4222 162.8423 163.9042 164.3486 164.9504 165.7181 165.9356 167.3242 167.5198 169.1843 169.7435 171.3368 172.3303 174.3971 175.5339 176.5343 180.1420 180.8915 183.0923 185.5778 187.2587 188.7939 189.0108 190.5748 190.6366 191.2323 193.2689 193.4174 194.2650 195.2745 200.8397 201.4197 202.7017 204.8488 208.2156 232.1491 233.7692 245.1275 245.9171 249.0171 619.7604 620.4699 632.9961 633.4394 636.1662 636.6071 637.4670 639.4448 640.0595 641.5494 642.7392 645.7366 647.6552 648.2399 648.4870 650.2151 657.2463 885.8091 885.9037 893.0186 902.9802 910.1513 1215.9999 1569.0196</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 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.262468 -0.331704 -0.216795 -0.477643 -0.390233 -0.438537 -0.248988 0.146069 -0.011669 0.338538 -0.287599 0.216418 0.390320 0.335636 -0.305017 -0.313439 -0.245202 -0.299389 -0.015279 0.042771 -0.251609 0.352970 -0.215656 -0.212801 0.083776 0.116102 0.106016 0.160404 0.101279 0.092927 0.089393 0.109061 0.103410 0.093479 0.109930 0.096189 0.103299 0.122459 0.122377 0.102129 0.102465 0.089462 0.101962 0.090953 0.191694 0.189333 0.120876 0.102333</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 O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.2625 8.3317 7.2168 7.4776 7.3902 7.4385 7.2490 5.8539 6.0117 5.6615 6.2876 5.7836 5.6097 5.6644 6.3050 6.3134 6.2452 6.2994 6.0153 5.9572 6.2516 5.6470 6.2157 6.2128 0.9162 0.8839 0.8940 0.8396 0.8987 0.9071 0.9106 0.8909 0.8966 0.9065 0.8901 0.9038 0.8967 0.8775 0.8776 0.8979 0.8975 0.9105 0.8980 0.9090 0.8083 0.8107 0.8791 0.8977</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.2625 -0.3317 -0.2168 -0.4776 -0.3902 -0.4385 -0.2490 0.1461 -0.0117 0.3385 -0.2876 0.2164 0.3903 0.3356 -0.3050 -0.3134 -0.2452 -0.2994 -0.0153 0.0428 -0.2516 0.3530 -0.2157 -0.2128 0.0838 0.1161 0.1060 0.1604 0.1013 0.0929 0.0894 0.1091 0.1034 0.0935 0.1099 0.0962 0.1033 0.1225 0.1224 0.1021 0.1025 0.0895 0.1020 0.0910 0.1917 0.1893 0.1209 0.1023</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.0091 2.0696 3.2084 2.9348 3.0183 2.9785 3.2016 3.8755 3.8524 3.9161 3.9511 4.0479 4.2374 3.7891 3.9342 3.9321 3.8695 4.0160 3.8205 3.7413 3.9344 4.3338 3.9010 3.8973 1.0304 0.9944 0.9966 1.0343 1.0071 1.0085 1.0059 1.0061 1.0064 1.0134 1.0078 1.0121 1.0053 1.0203 1.0113 0.9950 0.9949 1.0058 0.9950 1.0062 1.0102 1.0111 1.0203 0.9950</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.0091 2.0696 3.2084 2.9348 3.0183 2.9785 3.2016 3.8755 3.8524 3.9161 3.9511 4.0479 4.2374 3.7891 3.9342 3.9321 3.8695 4.0160 3.8205 3.7413 3.9344 4.3338 3.9010 3.8973 1.0304 0.9944 0.9966 1.0343 1.0071 1.0085 1.0059 1.0061 1.0064 1.0134 1.0078 1.0121 1.0053 1.0203 1.0113 0.9950 0.9949 1.0058 0.9950 1.0062 1.0102 1.0111 1.0203 0.9950</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="49">1.0189 0.8855 1.0846 0.8851 1.3026 0.9610 1.4538 1.3416 1.5623 1.3819 1.4433 1.4927 1.2935 0.9543 0.9551 0.9888 0.9511 0.9950 0.9790 0.9659 0.9232 0.9623 0.9618 0.9988 0.9835 0.9918 1.3635 1.3413 0.9841 0.9914 0.9756 0.9803 0.9756 0.9900 1.3670 0.9712 1.4595 0.9815 1.4543 0.9474 1.3546 0.9483 0.9882 0.9830 0.9831 0.9974 0.9826 0.9998 0.9820</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 9 1 8 1 13 2 7 2 12 2 27 3 11 3 12 4 11 4 21 5 12 5 21 6 21 6 44 6 45 7 8 7 10 7 24 8 25 8 26 9 11 9 14 9 15 10 28 10 29 10 30 13 16 13 17 14 31 14 32 14 33 15 34 15 35 15 36 16 18 16 46 17 19 17 37 18 20 18 22 19 20 19 23 20 38 22 39 22 40 22 41 23 42 23 43 23 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.020335214</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1111.318993360511</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-14.34854 13.25037 -1.09817 19.22951 -18.58874 0.64077 5.48895 -5.53046 -0.04151</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.27212</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.23347</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
