<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.325078"
                        y3="1.547839"
                        z3="0.747511"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.369447"
                        y3="2.025922"
                        z3="-1.179477"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.469469"
                        y3="0.237069"
                        z3="-1.63849"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.904174"
                        y3="1.738933"
                        z3="2.401692"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.948849"
                        y3="1.303343"
                        z3="0.346205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.856936"
                        y3="0.940989"
                        z3="0.43525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.378405"
                        y3="-0.070037"
                        z3="-0.560126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.386909"
                        y3="0.554217"
                        z3="0.408288"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.303648"
                        y3="2.289741"
                        z3="-0.073383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.627521"
                        y3="0.491393"
                        z3="1.654251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.679835"
                        y3="-1.510633"
                        z3="-0.471977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.342915"
                        y3="1.448487"
                        z3="-0.120938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.947254"
                        y3="-2.304425"
                        z3="-1.514195"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.862975"
                        y3="2.227268"
                        z3="0.361803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.261132"
                        y3="-3.756217"
                        z3="-1.318398"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.98469"
                        y3="-1.821962"
                        z3="-2.938921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.285713"
                        y3="-0.488398"
                        z3="-0.209683"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.712944"
                        y3="-0.037947"
                        z3="0.970895"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.864568"
                        y3="-1.638077"
                        z3="-0.946295"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.861629"
                        y3="-0.589862"
                        z3="1.729593"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.788564"
                        y3="-2.426372"
                        z3="-0.016083"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.679092"
                        y3="-1.507626"
                        z3="0.818551"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.136992"
                        y3="0.344564"
                        z3="-0.642107"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.851552"
                        y3="1.098745"
                        z3="1.383569"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.301225"
                        y3="0.320946"
                        z3="-1.569088"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.068477"
                        y3="-0.066839"
                        z3="1.23826"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.110514"
                        y3="3.07112"
                        z3="0.664794"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.821932"
                        y3="2.579682"
                        z3="-1.004559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.380022"
                        y3="2.272169"
                        z3="-0.256716"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.680191"
                        y3="0.339096"
                        z3="1.406699"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.25005"
                        y3="-0.436561"
                        z3="2.082118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.580101"
                        y3="1.252698"
                        z3="2.435379"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.681901"
                        y3="-1.951529"
                        z3="0.520397"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.066401"
                        y3="2.996789"
                        z3="1.103302"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.7577"
                        y3="2.695813"
                        z3="-0.614425"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.538139"
                        y3="-4.388049"
                        z3="-1.841725"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.259549"
                        y3="-4.043387"
                        z3="-0.266729"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.241838"
                        y3="-4.004468"
                        z3="-1.73426"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.184278"
                        y3="-1.11857"
                        z3="-3.170823"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.895499"
                        y3="-2.655096"
                        z3="-3.63706"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.929696"
                        y3="-1.320848"
                        z3="-3.164777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.068498"
                        y3="-2.275625"
                        z3="-1.338781"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.412457"
                        y3="-1.270192"
                        z3="-1.819748"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.479766"
                        y3="0.220043"
                        z3="2.124623"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.490597"
                        y3="-1.137356"
                        z3="2.602022"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.18333"
                        y3="-3.046667"
                        z3="0.651285"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.402487"
                        y3="-3.109724"
                        z3="-0.604612"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.294117"
                        y3="-0.896846"
                        z3="0.151347"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.368127"
                        y3="-2.100587"
                        z3="1.421631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.3251,1.5478,.7475;-1.3694,2.0259,-1.1795;1.4695,.2371,-1.6385;2.9042,1.7389,2.4017;1.9488,1.3033,.3462;-3.8569,.941,.4353;-3.3784,-.07,-.5601;-2.3869,.5542,.4083;-4.3036,2.2897,-.0734;-4.6275,.4914,1.6543;-3.6798,-1.5106,-.472;-1.3429,1.4485,-.1209;-3.9473,-2.3044,-1.5142;.863,2.2273,.3618;-4.2611,-3.7562,-1.3184;-3.9847,-1.822,-2.9389;3.2857,-.4884,-.2097;3.7129,-.0379,.9709;3.8646,-1.6381,-.9463;4.8616,-.5899,1.7296;4.7886,-2.4264,-.0161;5.6791,-1.5076,.8186;2.137,.3446,-.6421;2.8516,1.0987,1.3836;-3.3012,.3209,-1.5691;-2.0685,-.0668,1.2383;-4.1105,3.0711,.6648;-3.8219,2.5797,-1.0046;-5.38,2.2722,-.2567;-5.6802,.3391,1.4067;-4.25,-.4366,2.0821;-4.5801,1.2527,2.4354;-3.6819,-1.9515,.5204;1.0664,2.9968,1.1033;.7577,2.6958,-.6144;-3.5381,-4.388,-1.8417;-4.2595,-4.0434,-.2667;-5.2418,-4.0045,-1.7343;-3.1843,-1.1186,-3.1708;-3.8955,-2.6551,-3.6371;-4.9297,-1.3208,-3.1648;3.0685,-2.2756,-1.3388;4.4125,-1.2702,-1.8197;5.4798,.22,2.1246;4.4906,-1.1374,2.602;4.1833,-3.0467,.6513;5.4025,-3.1097,-.6046;6.2941,-.8968,.1513;6.3681,-2.1006,1.4216;</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">1451</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">1094</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2068.3446930640 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.465e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.288 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">0.250 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.544 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.32507835"
                                 y3="1.54783869"
                                 z3="0.74751141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.36944683"
                                 y3="2.0259222"
                                 z3="-1.17947659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.46946882"
                                 y3="0.23706854"
                                 z3="-1.6384901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.90417422"
                                 y3="1.73893311"
                                 z3="2.40169174">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.94884927"
                                 y3="1.3033432"
                                 z3="0.34620469">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.85693609"
                                 y3="0.94098935"
                                 z3="0.43524999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.3784054"
                                 y3="-0.07003675"
                                 z3="-0.56012631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.38690948"
                                 y3="0.55421681"
                                 z3="0.40828833">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.30364798"
                                 y3="2.28974061"
                                 z3="-0.0733831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.62752095"
                                 y3="0.49139284"
                                 z3="1.65425142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.6798348"
                                 y3="-1.5106328"
                                 z3="-0.47197698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.34291464"
                                 y3="1.44848745"
                                 z3="-0.12093798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.94725364"
                                 y3="-2.30442501"
                                 z3="-1.51419485">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.86297521"
                                 y3="2.22726815"
                                 z3="0.36180321">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.26113235"
                                 y3="-3.75621731"
                                 z3="-1.31839824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.98468996"
                                 y3="-1.82196211"
                                 z3="-2.93892105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.28571288"
                                 y3="-0.48839757"
                                 z3="-0.20968267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.71294401"
                                 y3="-0.03794688"
                                 z3="0.97089457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.86456821"
                                 y3="-1.63807668"
                                 z3="-0.94629511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.86162865"
                                 y3="-0.58986155"
                                 z3="1.72959307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.78856411"
                                 y3="-2.42637232"
                                 z3="-0.01608318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.67909223"
                                 y3="-1.50762581"
                                 z3="0.81855108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.13699246"
                                 y3="0.34456353"
                                 z3="-0.64210702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.85155204"
                                 y3="1.09874456"
                                 z3="1.38356873">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.30122473"
                                 y3="0.32094632"
                                 z3="-1.56908818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.06847737"
                                 y3="-0.06683924"
                                 z3="1.23826027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.11051385"
                                 y3="3.07111963"
                                 z3="0.66479431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.82193154"
                                 y3="2.57968159"
                                 z3="-1.00455853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.38002158"
                                 y3="2.2721686"
                                 z3="-0.25671645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.68019052"
                                 y3="0.339096"
                                 z3="1.40669924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.2500505"
                                 y3="-0.4365606"
                                 z3="2.08211848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.58010092"
                                 y3="1.25269787"
                                 z3="2.43537926">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.68190088"
                                 y3="-1.95152859"
                                 z3="0.52039661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.06640061"
                                 y3="2.99678884"
                                 z3="1.10330156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.75769999"
                                 y3="2.69581348"
                                 z3="-0.61442499">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.53813893"
                                 y3="-4.38804879"
                                 z3="-1.84172464">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.25954888"
                                 y3="-4.04338733"
                                 z3="-0.26672899">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.24183789"
                                 y3="-4.0044676"
                                 z3="-1.73425968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.1842781"
                                 y3="-1.11856977"
                                 z3="-3.17082323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.895499"
                                 y3="-2.65509568"
                                 z3="-3.63706035">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.92969589"
                                 y3="-1.32084815"
                                 z3="-3.16477735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.06849783"
                                 y3="-2.27562464"
                                 z3="-1.3387806">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.41245678"
                                 y3="-1.27019209"
                                 z3="-1.8197484">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.4797661"
                                 y3="0.22004264"
                                 z3="2.12462254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.49059743"
                                 y3="-1.13735588"
                                 z3="2.60202169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.18333013"
                                 y3="-3.04666712"
                                 z3="0.6512847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.40248731"
                                 y3="-3.10972404"
                                 z3="-0.60461172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.29411747"
                                 y3="-0.89684592"
                                 z3="0.15134717">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.368127"
                                 y3="-2.10058662"
                                 z3="1.42163084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                        </bondArray>
                        <formula concise="C19H25NO4">
                           <atomArray count="19 25 1 4" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2075999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.3251,1.5478,.7475;-1.3694,2.0259,-1.1795;1.4695,.2371,-1.6385;2.9042,1.7389,2.4017;1.9488,1.3033,.3462;-3.8569,.941,.4352;-3.3784,-.07,-.5601;-2.3869,.5542,.4083;-4.3036,2.2897,-.0734;-4.6275,.4914,1.6543;-3.6798,-1.5106,-.472;-1.3429,1.4485,-.1209;-3.9473,-2.3044,-1.5142;.863,2.2273,.3618;-4.2611,-3.7562,-1.3184;-3.9847,-1.822,-2.9389;3.2857,-.4884,-.2097;3.7129,-.0379,.9709;3.8646,-1.6381,-.9463;4.8616,-.5899,1.7296;4.7886,-2.4264,-.0161;5.6791,-1.5076,.8186;2.137,.3446,-.6421;2.8516,1.0987,1.3836;-3.3012,.3209,-1.5691;-2.0685,-.0668,1.2383;-4.1105,3.0711,.6648;-3.8219,2.5797,-1.0046;-5.38,2.2722,-.2567;-5.6802,.3391,1.4067;-4.2501,-.4366,2.0821;-4.5801,1.2527,2.4354;-3.6819,-1.9515,.5204;1.0664,2.9968,1.1033;.7577,2.6958,-.6144;-3.5381,-4.388,-1.8417;-4.2595,-4.0434,-.2667;-5.2418,-4.0045,-1.7343;-3.1843,-1.1186,-3.1708;-3.8955,-2.6551,-3.6371;-4.9297,-1.3208,-3.1648;3.0685,-2.2756,-1.3388;4.4125,-1.2702,-1.8197;5.4798,.22,2.1246;4.4906,-1.1374,2.602;4.1833,-3.0467,.6513;5.4025,-3.1097,-.6046;6.2941,-.8968,.1513;6.3681,-2.1006,1.4216;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.325078"
                        y3="1.547839"
                        z3="0.747511"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.369447"
                        y3="2.025922"
                        z3="-1.179477"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.469469"
                        y3="0.237069"
                        z3="-1.63849"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.904174"
                        y3="1.738933"
                        z3="2.401692"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.948849"
                        y3="1.303343"
                        z3="0.346205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.856936"
                        y3="0.940989"
                        z3="0.43525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.378405"
                        y3="-0.070037"
                        z3="-0.560126"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.386909"
                        y3="0.554217"
                        z3="0.408288"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.303648"
                        y3="2.289741"
                        z3="-0.073383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.627521"
                        y3="0.491393"
                        z3="1.654251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.679835"
                        y3="-1.510633"
                        z3="-0.471977"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.342915"
                        y3="1.448487"
                        z3="-0.120938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.947254"
                        y3="-2.304425"
                        z3="-1.514195"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.862975"
                        y3="2.227268"
                        z3="0.361803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.261132"
                        y3="-3.756217"
                        z3="-1.318398"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.98469"
                        y3="-1.821962"
                        z3="-2.938921"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.285713"
                        y3="-0.488398"
                        z3="-0.209683"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.712944"
                        y3="-0.037947"
                        z3="0.970895"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.864568"
                        y3="-1.638077"
                        z3="-0.946295"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.861629"
                        y3="-0.589862"
                        z3="1.729593"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.788564"
                        y3="-2.426372"
                        z3="-0.016083"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.679092"
                        y3="-1.507626"
                        z3="0.818551"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.136992"
                        y3="0.344564"
                        z3="-0.642107"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.851552"
                        y3="1.098745"
                        z3="1.383569"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.301225"
                        y3="0.320946"
                        z3="-1.569088"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.068477"
                        y3="-0.066839"
                        z3="1.23826"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.110514"
                        y3="3.07112"
                        z3="0.664794"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.821932"
                        y3="2.579682"
                        z3="-1.004559"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.380022"
                        y3="2.272169"
                        z3="-0.256716"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.680191"
                        y3="0.339096"
                        z3="1.406699"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.25005"
                        y3="-0.436561"
                        z3="2.082118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.580101"
                        y3="1.252698"
                        z3="2.435379"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.681901"
                        y3="-1.951529"
                        z3="0.520397"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.066401"
                        y3="2.996789"
                        z3="1.103302"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.7577"
                        y3="2.695813"
                        z3="-0.614425"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.538139"
                        y3="-4.388049"
                        z3="-1.841725"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.259549"
                        y3="-4.043387"
                        z3="-0.266729"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.241838"
                        y3="-4.004468"
                        z3="-1.73426"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.184278"
                        y3="-1.11857"
                        z3="-3.170823"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.895499"
                        y3="-2.655096"
                        z3="-3.63706"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.929696"
                        y3="-1.320848"
                        z3="-3.164777"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.068498"
                        y3="-2.275625"
                        z3="-1.338781"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.412457"
                        y3="-1.270192"
                        z3="-1.819748"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.479766"
                        y3="0.220043"
                        z3="2.124623"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.490597"
                        y3="-1.137356"
                        z3="2.602022"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.18333"
                        y3="-3.046667"
                        z3="0.651285"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.402487"
                        y3="-3.109724"
                        z3="-0.604612"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.294117"
                        y3="-0.896846"
                        z3="0.151347"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.368127"
                        y3="-2.100587"
                        z3="1.421631"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
               </bondArray>
               <formula concise="C19H25NO4">
                  <atomArray count="19 25 1 4" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2075999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,9,10,21,22,19,20,11,14,13,17,18,7,8,23,24,12,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)(16,17)(21,22)/CRV:9.3,11.3,12.3,13.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:49nOO1O1O1NCCCCCC3C3C3CCCC3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s1s2s8;s11;s1s5;s13;s13;;s17;s17;s18;s19;s20s21;s3s5s17;s4s5s18;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s19;s19;s20;s20;s21;s21;s22;s22;/rC:-.3251,1.5478,.7475;-1.3694,2.0259,-1.1795;1.4695,.2371,-1.6385;2.9042,1.7389,2.4017;1.9488,1.3033,.3462;-3.8569,.941,.4353;-3.3784,-.07,-.5601;-2.3869,.5542,.4083;-4.3036,2.2897,-.0734;-4.6275,.4914,1.6543;-3.6798,-1.5106,-.472;-1.3429,1.4485,-.1209;-3.9473,-2.3044,-1.5142;.863,2.2273,.3618;-4.2611,-3.7562,-1.3184;-3.9847,-1.822,-2.9389;3.2857,-.4884,-.2097;3.7129,-.0379,.9709;3.8646,-1.6381,-.9463;4.8616,-.5899,1.7296;4.7886,-2.4264,-.0161;5.6791,-1.5076,.8186;2.137,.3446,-.6421;2.8516,1.0987,1.3836;-3.3012,.3209,-1.5691;-2.0685,-.0668,1.2383;-4.1105,3.0711,.6648;-3.8219,2.5797,-1.0046;-5.38,2.2722,-.2567;-5.6802,.3391,1.4067;-4.25,-.4366,2.0821;-4.5801,1.2527,2.4354;-3.6819,-1.9515,.5204;1.0664,2.9968,1.1033;.7577,2.6958,-.6144;-3.5381,-4.388,-1.8417;-4.2595,-4.0434,-.2667;-5.2418,-4.0045,-1.7343;-3.1843,-1.1186,-3.1708;-3.8955,-2.6551,-3.6371;-4.9297,-1.3208,-3.1648;3.0685,-2.2756,-1.3388;4.4125,-1.2702,-1.8197;5.4798,.22,2.1246;4.4906,-1.1374,2.602;4.1833,-3.0467,.6513;5.4025,-3.1097,-.6046;6.2941,-.8968,.1513;6.3681,-2.1006,1.4216;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2898</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2295.8993</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1357.2625</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1094.87917179</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2068.34469306</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3163.22386485</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5599.14302775</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2435.91916290</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03192960</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2184.91269137</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1090.03351958</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00444542</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000070943442</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000070943442</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000141886885</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-105.969853181853</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1094">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093</array>
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                            dictRef="cc:energy"
                            size="1094"
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5.0159 5.2699 5.2884 5.3599 5.4482 5.6400 5.7025 5.7480 5.8484 5.8593 5.8964 6.0362 6.2812 6.4062 6.4305 6.5115 6.6340 6.6943 6.7805 6.9126 7.0645 7.1705 7.2529 7.3100 7.4483 7.4861 7.5907 7.7245 7.8513 7.9829 8.0937 8.2874 8.2937 8.4800 8.6919 8.7786 8.8175 8.9462 9.0507 9.1726 9.2210 9.5008 9.5633 9.7760 9.8915 9.9778 10.0069 10.2144 10.3822 10.4679 10.6482 10.6965 10.8662 10.9748 11.0592 11.0868 11.3136 11.4419 11.6063 11.8329 11.9005 12.0579 12.1226 12.2847 12.3728 12.4067 12.6150 12.6925 12.8361 12.9454 13.0627 13.1877 13.2460 13.4395 13.4439 13.4894 13.5094 13.6928 13.7800 13.8269 13.8547 13.9365 14.0746 14.1541 14.2565 14.3246 14.4056 14.4432 14.5519 14.5921 14.6811 14.8602 14.8968 14.9570 15.0251 15.1588 15.2118 15.2608 15.3153 15.3735 15.4455 15.4650 15.5303 15.5890 15.7326 15.8558 15.9446 16.0346 16.1828 16.2174 16.3894 16.5248 16.7694 16.8648 17.0626 17.0966 17.2668 17.3568 17.3927 17.4217 17.6738 17.7297 17.8124 17.9613 17.9862 18.1406 18.4371 18.5720 18.8560 18.9119 19.0758 19.2418 19.3500 19.6121 19.8434 19.9637 20.1085 20.2887 20.5184 20.6361 20.8123 20.9425 21.1243 21.2925 21.4908 21.7009 22.0026 22.0531 22.1176 22.3786 22.4739 22.6364 22.7624 22.9314 23.0595 23.2251 23.4332 23.6476 23.7204 23.8178 23.9757 24.1215 24.3085 24.3527 24.5821 24.6929 24.7900 25.0134 25.1487 25.2094 25.3348 25.5241 25.5560 25.8671 25.9463 26.1147 26.3571 26.6230 26.7798 26.9458 27.0336 27.2084 27.4081 27.5584 27.6258 27.6947 28.0725 28.2728 28.3127 28.4387 28.6417 28.7330 28.8938 28.9991 29.1435 29.2540 29.4839 29.6733 29.7655 29.8670 29.9180 30.0435 30.2369 30.3118 30.4126 30.4536 30.6386 30.7959 30.8562 30.9154 31.0129 31.3151 31.4283 31.5345 31.7784 31.8410 32.1381 32.2808 32.4239 32.5594 32.7769 32.9005 33.0184 33.1505 33.1846 33.2047 33.4661 33.5451 33.6568 33.7044 33.7861 33.8838 33.8929 34.1969 34.3555 34.4781 34.6030 34.6208 34.8968 35.0101 35.1953 35.3818 35.6894 35.7807 35.8471 36.0941 36.2621 36.2790 36.4418 36.5780 36.6890 36.8060 36.8851 37.1183 37.2015 37.2838 37.4178 37.4776 37.5999 37.7216 37.8353 38.3311 38.3530 38.6344 38.7089 38.9003 39.1951 39.3475 39.3863 39.4795 39.7838 39.9565 40.1985 40.3804 40.6339 40.6603 40.8886 41.0018 41.2659 41.3621 41.4301 41.5378 41.6896 41.8123 41.8856 41.9740 42.1262 42.3528 42.4066 42.4720 42.5414 42.6727 42.8165 43.0107 43.0846 43.2893 43.4279 43.5584 43.6288 43.7084 43.8029 43.8358 43.9988 44.0963 44.2762 44.4768 44.5438 44.6244 44.6656 44.7877 44.9195 45.2587 45.3614 45.7006 45.7978 45.9426 46.1188 46.2225 46.3579 46.4722 46.5734 46.8407 46.9495 46.9933 47.0976 47.2467 47.3256 47.5963 47.6844 47.7961 47.8712 48.0126 48.1619 48.3180 48.4523 48.7957 48.9262 49.0709 49.3570 49.8347 49.9503 50.0100 50.3582 50.4826 50.6049 50.8281 51.3282 51.5591 51.8754 52.0029 52.1786 52.3563 52.6606 53.0298 53.1718 53.3933 53.5792 53.9144 53.9801 54.3568 55.0834 55.1906 56.0566 56.2789 56.3284 56.5965 56.8828 56.9888 57.3173 57.5001 57.5470 57.6220 58.1751 58.7123 58.8201 59.1525 59.4380 59.6797 60.0027 60.2875 60.5227 60.6041 60.8318 61.0702 61.3715 61.7958 61.8919 62.2543 62.5222 62.6329 62.7438 62.9604 63.1445 63.2500 63.3135 64.0251 64.2389 64.4508 64.9577 65.0163 65.2445 65.5329 65.9000 66.1991 66.3667 67.0041 67.2395 67.4808 67.7685 67.8472 68.0598 68.2174 68.7311 68.9549 69.2865 69.4882 69.5648 69.8826 70.2745 70.4731 70.6435 70.8752 71.1219 71.2977 71.5908 71.7514 71.8698 72.0981 72.3723 72.5565 72.6365 72.6797 73.0158 73.1317 73.2683 73.4340 73.8272 73.9519 74.0609 74.5352 74.7654 74.8753 75.0115 75.3085 75.3747 75.5988 75.6571 75.8073 76.1401 76.6064 76.6451 76.8685 77.1276 77.1636 77.4593 77.6147 77.8687 77.8985 78.0580 78.1889 78.5317 78.6340 78.6511 78.7650 79.0460 79.1258 79.1911 79.2132 79.3503 79.5033 79.6927 79.7862 79.9846 80.0254 80.3476 80.5351 80.5977 80.6903 80.7958 81.0524 81.2303 81.3636 81.5575 81.6442 81.7968 81.8683 81.9009 82.1235 82.4681 82.5131 82.7492 82.8801 83.0313 83.0732 83.1938 83.3871 83.5456 83.6854 83.8404 83.9508 84.2163 84.3275 84.4881 84.5710 84.8273 84.9359 85.1244 85.1850 85.3593 85.4370 85.5322 85.5624 85.7303 85.8452 85.9315 85.9781 86.3735 86.4924 86.5908 86.6343 86.7375 86.9017 86.9274 87.1650 87.2890 87.4136 87.6267 87.7723 87.9281 88.0512 88.3039 88.4956 88.5758 88.7688 88.9019 89.0389 89.1032 89.1568 89.3116 89.3663 89.4965 89.7793 89.8482 89.9402 90.1781 90.3369 90.4251 90.5160 90.7054 90.8459 91.0114 91.1834 91.3718 91.4441 91.4957 91.7825 92.0696 92.1662 92.2841 92.4223 92.5656 92.6995 92.9019 93.0352 93.1153 93.4682 93.5550 93.5756 93.6001 93.6989 93.9514 94.1651 94.3382 94.3939 94.5923 94.6448 94.8402 94.9238 95.0737 95.1714 95.2188 95.2866 95.4627 95.5462 95.7525 95.9152 96.0608 96.1694 96.3205 96.5861 96.6794 96.8875 97.0093 97.1291 97.3583 97.4900 97.7976 97.8508 97.9828 98.1338 98.1560 98.3216 98.3894 98.5335 98.8730 98.9715 99.1182 99.3522 99.5362 99.6345 99.7327 99.8490 99.9250 100.2085 100.3090 100.4532 100.7958 100.8462 101.0171 101.0708 101.4984 101.6013 101.7322 101.9335 101.9717 102.0919 102.1516 102.5200 102.7904 102.8596 102.9391 103.2881 103.3534 103.5923 103.6386 103.8407 103.8981 104.1055 104.2675 104.4361 104.5601 104.6296 104.8072 104.9493 105.2663 105.5699 105.7829 105.7992 105.8997 106.2753 106.6519 106.8243 106.8972 107.0896 107.2931 107.4028 107.5452 107.6726 107.7909 107.9986 108.2352 108.3207 108.4663 108.6473 108.9563 109.0171 109.1842 109.3998 109.4856 109.9018 110.0020 110.0721 110.2285 110.3533 110.3710 110.5676 110.6793 110.8811 110.9593 111.1552 111.3273 111.4327 111.6754 111.7085 111.7878 111.9131 112.1481 112.2529 112.4244 112.5486 112.5942 112.7846 113.0798 113.1265 113.4430 113.6257 113.6861 113.8743 114.0257 114.0765 114.3820 114.4992 114.6535 114.7569 114.8751 115.1066 115.2064 115.2783 115.3020 115.3929 115.5602 115.7212 115.8522 115.9554 116.0313 116.2883 116.5045 116.5145 116.7241 116.9868 117.1510 117.1690 117.3824 117.4464 117.5542 117.8321 117.9570 118.0484 118.2447 118.5120 118.6578 118.8435 119.0489 119.1338 119.4012 119.4336 120.0746 120.2164 120.2410 120.4759 120.5832 120.7573 121.2500 121.4192 121.4343 121.7029 121.7564 122.1750 122.2823 122.3678 122.6231 122.8282 123.1178 123.3907 123.5554 123.8258 123.9676 124.0015 124.3163 124.3742 124.5741 124.8808 125.2392 125.6190 125.8167 126.0615 126.1874 126.2889 126.5078 126.7655 126.9115 127.0794 127.4406 127.5186 127.9561 128.0683 128.1575 128.6423 128.7899 128.8953 129.1391 129.4429 129.5673 129.7643 130.0105 130.0974 130.3214 130.4009 130.8506 131.1822 131.3555 131.4015 131.5841 131.6441 132.1583 132.4056 132.7684 133.1348 133.2698 133.3068 133.6186 133.8630 134.1790 134.2754 134.3666 134.4578 134.7282 134.9135 135.0171 135.3224 135.6234 135.7013 136.2160 136.9049 137.3233 137.6134 137.8149 138.3519 138.4615 138.7169 138.9149 139.1606 139.2092 139.3850 139.7770 139.8912 139.9807 140.2374 140.4566 140.6880 140.9385 141.1304 141.3075 141.5938 141.8400 142.2601 142.3685 142.7367 142.8246 143.0541 143.2834 143.4697 143.5570 143.7871 144.0099 144.2181 144.2701 144.5800 144.7047 145.0764 145.1140 145.3033 145.6398 145.6973 145.7338 146.3036 146.3308 146.4328 146.7386 146.8959 147.1659 147.3361 147.6133 147.8021 148.0483 148.1629 148.4387 148.8636 148.9885 149.0718 149.3861 149.6433 149.8987 149.9891 150.1450 150.3333 150.4586 150.6604 150.8735 151.0318 151.1028 151.2937 151.4696 151.6656 151.7706 151.9386 152.1569 152.4142 152.5382 152.6262 152.9102 153.0188 153.2567 153.4959 153.7122 154.2918 154.5265 154.7025 154.9566 155.2734 155.7129 155.8730 156.2960 156.4360 156.4968 156.5531 157.2149 157.6749 157.7638 157.8826 157.9705 157.9958 158.4153 158.8571 159.2963 159.4193 159.5683 159.7110 159.8362 160.0211 160.0777 160.4988 161.3988 161.6419 161.8722 163.1070 163.6534 163.8488 166.3070 166.6195 168.2778 168.5676 170.7407 171.1667 171.5079 173.1453 173.2493 175.8299 176.0412 176.3728 176.9150 178.1586 179.3244 180.3378 181.7456 182.3910 183.2686 184.2139 186.5433 187.5191 187.9437 188.3698 188.8840 192.5147 192.6628 195.1186 195.7750 196.0096 196.6699 196.8892 198.0748 199.4009 204.2508 206.9488 618.0522 622.6980 626.7982 630.6351 635.6862 639.5205 639.8509 640.6838 641.0397 642.3454 642.6868 643.0130 643.7450 644.5621 646.9236 647.2580 649.6901 649.9301 651.0449 903.0258 1198.9733 1199.8819 1200.5100 1210.0234</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="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.282833 -0.460470 -0.407647 -0.409622 -0.100470 0.095626 0.046824 -0.114123 -0.272476 -0.273650 -0.291134 0.416888 -0.015554 0.079531 -0.219868 -0.284915 -0.060753 -0.081755 -0.073088 -0.073953 -0.134600 -0.134232 0.312945 0.324013 0.092022 0.090953 0.097218 0.092336 0.095493 0.098239 0.088617 0.097096 0.113999 0.125123 0.139314 0.093673 0.084272 0.097537 0.100453 0.094559 0.108203 0.094570 0.101047 0.093985 0.101764 0.077684 0.079868 0.077334 0.079957</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="49">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="49">O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2828 8.4605 8.4076 8.4096 7.1005 5.9044 5.9532 6.1141 6.2725 6.2736 6.2911 5.5831 6.0156 5.9205 6.2199 6.2849 6.0608 6.0818 6.0731 6.0740 6.1346 6.1342 5.6871 5.6760 0.9080 0.9090 0.9028 0.9077 0.9045 0.9018 0.9114 0.9029 0.8860 0.8749 0.8607 0.9063 0.9157 0.9025 0.8995 0.9054 0.8918 0.9054 0.8990 0.9060 0.8982 0.9223 0.9201 0.9227 0.9200</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2828 -0.4605 -0.4076 -0.4096 -0.1005 0.0956 0.0468 -0.1141 -0.2725 -0.2736 -0.2911 0.4169 -0.0156 0.0795 -0.2199 -0.2849 -0.0608 -0.0818 -0.0731 -0.0740 -0.1346 -0.1342 0.3129 0.3240 0.0920 0.0910 0.0972 0.0923 0.0955 0.0982 0.0886 0.0971 0.1140 0.1251 0.1393 0.0937 0.0843 0.0975 0.1005 0.0946 0.1082 0.0946 0.1010 0.0940 0.1018 0.0777 0.0799 0.0773 0.0800</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1088 2.0517 2.1101 2.1088 3.0967 3.7215 3.7670 3.8196 3.9063 3.9140 3.9061 4.1737 3.7175 3.8659 3.9234 3.9390 3.6572 3.6885 3.9202 3.9205 3.9149 3.9130 4.2276 4.2252 1.0284 1.0350 0.9999 1.0184 1.0001 1.0011 1.0067 1.0018 1.0123 1.0132 1.0181 0.9943 1.0102 0.9931 1.0014 1.0020 0.9934 1.0154 1.0049 1.0155 1.0052 1.0067 1.0098 1.0069 1.0099</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1088 2.0517 2.1101 2.1088 3.0967 3.7215 3.7670 3.8196 3.9063 3.9140 3.9061 4.1737 3.7175 3.8659 3.9234 3.9390 3.6572 3.6885 3.9202 3.9205 3.9149 3.9130 4.2276 4.2252 1.0284 1.0350 0.9999 1.0184 1.0001 1.0011 1.0067 1.0018 1.0123 1.0132 1.0181 0.9943 1.0102 0.9931 1.0014 1.0020 0.9934 1.0154 1.0049 1.0155 1.0052 1.0067 1.0098 1.0069 1.0099</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="49">-0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="51">1.1557 0.8821 1.9041 2.0371 2.0355 0.9492 1.1184 1.1098 0.8982 0.8721 0.9493 0.9491 0.8933 1.0078 1.0014 1.0373 1.0092 0.9941 0.9860 0.9884 0.9937 0.9902 0.9899 1.8635 0.9735 0.9537 0.9409 0.9749 0.9820 0.9812 1.0012 0.9820 0.9981 0.9967 0.9822 1.7321 0.9772 0.9559 0.9769 0.9686 0.9300 1.0008 0.9823 0.9294 0.9998 0.9833 0.9243 1.0068 1.0078 1.0069 1.0078</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 13 1 11 2 22 3 23 4 13 4 22 4 23 5 6 5 7 5 8 5 9 6 7 6 10 6 24 7 11 7 25 8 26 8 27 8 28 9 29 9 30 9 31 10 12 10 32 12 14 12 15 13 33 13 34 14 35 14 36 14 37 15 38 15 39 15 40 16 17 16 18 16 22 17 19 17 23 18 20 18 41 18 42 19 21 19 43 19 44 20 21 20 45 20 46 21 47 21 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022036257</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1094.901208045376</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-19.43285 20.32121 0.88836 -17.41235 15.85572 -1.55663 -3.82364 4.44126 0.61762</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.89571</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.81852</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
