<?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 N C C C 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="49">1 1 1 2 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.027584"
                        y3="2.606854"
                        z3="0.494256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.893704"
                        y3="0.563529"
                        z3="0.707225"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.820127"
                        y3="-2.273363"
                        z3="-0.851195"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.232999"
                        y3="1.077466"
                        z3="3.262542"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.669067"
                        y3="1.912515"
                        z3="0.190221"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.1374"
                        y3="1.765888"
                        z3="-1.198203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.248123"
                        y3="2.38216"
                        z3="-0.112113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.930878"
                        y3="0.698878"
                        z3="1.052847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.653215"
                        y3="3.017693"
                        z3="0.5089"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.583308"
                        y3="2.716351"
                        z3="-2.287736"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.822309"
                        y3="0.402361"
                        z3="-1.767781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.044782"
                        y3="1.719198"
                        z3="0.392626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.250446"
                        y3="2.102337"
                        z3="0.856355"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.828811"
                        y3="1.194065"
                        z3="-0.206231"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.216928"
                        y3="1.498779"
                        z3="2.192563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.07557"
                        y3="-0.150754"
                        z3="0.022319"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.082113"
                        y3="1.752548"
                        z3="-1.454951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.543392"
                        y3="-0.943931"
                        z3="-1.017178"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.569841"
                        y3="0.95266"
                        z3="-2.475779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.792307"
                        y3="-0.400146"
                        z3="-2.268114"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.032391"
                        y3="-3.057337"
                        z3="-0.044256"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.674322"
                        y3="-4.072123"
                        z3="0.65165"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.653808"
                        y3="-2.900544"
                        z3="0.039776"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.929112"
                        y3="-4.937295"
                        z3="1.439558"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.0757"
                        y3="-3.765469"
                        z3="0.84351"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.553499"
                        y3="-4.785633"
                        z3="1.544547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.135168"
                        y3="3.457491"
                        z3="-0.193074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.966293"
                        y3="0.382216"
                        z3="0.913284"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.809107"
                        y3="0.949533"
                        z3="2.108046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.300237"
                        y3="-0.15858"
                        z3="0.844186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.648367"
                        y3="3.225205"
                        z3="1.580446"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.667081"
                        y3="2.716344"
                        z3="0.237759"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.435651"
                        y3="3.953373"
                        z3="-0.00208"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.853282"
                        y3="2.727068"
                        z3="-3.098958"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.70297"
                        y3="3.742614"
                        z3="-1.947153"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.536416"
                        y3="2.390822"
                        z3="-2.709637"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.711765"
                        y3="0.004288"
                        z3="-2.260278"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.498637"
                        y3="-0.335476"
                        z3="-1.03989"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.040161"
                        y3="0.481477"
                        z3="-2.525169"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.875871"
                        y3="2.994275"
                        z3="0.942823"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.896966"
                        y3="-0.58654"
                        z3="0.997368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.899798"
                        y3="2.804986"
                        z3="-1.631261"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.771116"
                        y3="1.38235"
                        z3="-3.447765"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.16075"
                        y3="-1.029308"
                        z3="-3.068074"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.748135"
                        y3="-4.184396"
                        z3="0.572807"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.14469"
                        y3="-2.118298"
                        z3="-0.508801"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.43228"
                        y3="-5.728915"
                        z3="1.978875"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.148145"
                        y3="-3.639933"
                        z3="0.91371"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.023972"
                        y3="-5.456719"
                        z3="2.165983"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.0276,2.6069,.4943;.8937,.5635,.7072;-2.8201,-2.2734,-.8512;-1.233,1.0775,3.2625;3.6691,1.9125,.1902;3.1374,1.7659,-1.1982;2.2481,2.3822,-.1121;3.9309,.6989,1.0528;4.6532,3.0177,.5089;3.5833,2.7164,-2.2877;2.8223,.4024,-1.7678;1.0448,1.7192,.3926;-1.2504,2.1023,.8564;-1.8288,1.1941,-.2062;-1.2169,1.4988,2.1926;-2.0756,-.1508,.0223;-2.0821,1.7525,-1.455;-2.5434,-.9439,-1.0172;-2.5698,.9527,-2.4758;-2.7923,-.4001,-2.2681;-2.0324,-3.0573,-.0443;-2.6743,-4.0721,.6516;-.6538,-2.9005,.0398;-1.9291,-4.9373,1.4396;.0757,-3.7655,.8435;-.5535,-4.7856,1.5445;2.1352,3.4575,-.1931;4.9663,.3822,.9133;3.8091,.9495,2.108;3.3002,-.1586,.8442;4.6484,3.2252,1.5804;5.6671,2.7163,.2378;4.4357,3.9534,-.0021;2.8533,2.7271,-3.099;3.703,3.7426,-1.9472;4.5364,2.3908,-2.7096;3.7118,.0043,-2.2603;2.4986,-.3355,-1.0399;2.0402,.4815,-2.5252;-1.8759,2.9943,.9428;-1.897,-.5865,.9974;-1.8998,2.805,-1.6313;-2.7711,1.3823,-3.4478;-3.1608,-1.0293,-3.0681;-3.7481,-4.1844,.5728;-.1447,-2.1183,-.5088;-2.4323,-5.7289,1.9789;1.1481,-3.6399,.9137;.024,-5.4567,2.166;</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">1527</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">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1128</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2299.8022337591 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.644e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.281 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">0.243 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.529 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="0.0275837"
                                 y3="2.60685423"
                                 z3="0.49425568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.89370447"
                                 y3="0.56352934"
                                 z3="0.70722545">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.82012709"
                                 y3="-2.27336315"
                                 z3="-0.85119513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.23299915"
                                 y3="1.07746588"
                                 z3="3.26254154">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.66906651"
                                 y3="1.91251542"
                                 z3="0.19022102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.13740044"
                                 y3="1.7658877"
                                 z3="-1.1982026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.24812301"
                                 y3="2.38216028"
                                 z3="-0.11211306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.93087761"
                                 y3="0.6988784"
                                 z3="1.05284664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.65321466"
                                 y3="3.01769262"
                                 z3="0.50889978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.58330772"
                                 y3="2.71635068"
                                 z3="-2.28773605">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.82230924"
                                 y3="0.40236061"
                                 z3="-1.76778063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.04478198"
                                 y3="1.71919814"
                                 z3="0.39262587">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.25044564"
                                 y3="2.10233656"
                                 z3="0.85635506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.82881093"
                                 y3="1.19406474"
                                 z3="-0.20623123">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.21692792"
                                 y3="1.49877898"
                                 z3="2.19256286">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.07557036"
                                 y3="-0.15075361"
                                 z3="0.02231859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.08211308"
                                 y3="1.7525478"
                                 z3="-1.45495142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.54339209"
                                 y3="-0.94393138"
                                 z3="-1.01717818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.56984135"
                                 y3="0.95265964"
                                 z3="-2.47577852">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.79230702"
                                 y3="-0.40014601"
                                 z3="-2.26811401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.03239101"
                                 y3="-3.05733657"
                                 z3="-0.04425591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.67432182"
                                 y3="-4.072123"
                                 z3="0.6516495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.65380802"
                                 y3="-2.90054406"
                                 z3="0.03977632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.92911169"
                                 y3="-4.93729477"
                                 z3="1.43955814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.0757004"
                                 y3="-3.76546913"
                                 z3="0.84350963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.55349935"
                                 y3="-4.78563296"
                                 z3="1.5445467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.13516772"
                                 y3="3.45749098"
                                 z3="-0.19307396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.96629319"
                                 y3="0.38221608"
                                 z3="0.91328426">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.80910697"
                                 y3="0.94953319"
                                 z3="2.10804622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.30023741"
                                 y3="-0.15857997"
                                 z3="0.8441859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.64836711"
                                 y3="3.22520482"
                                 z3="1.58044551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.66708082"
                                 y3="2.71634444"
                                 z3="0.23775897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.43565098"
                                 y3="3.9533731"
                                 z3="-0.00207975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.85328214"
                                 y3="2.72706807"
                                 z3="-3.09895799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.70296961"
                                 y3="3.74261374"
                                 z3="-1.9471533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.53641599"
                                 y3="2.39082186"
                                 z3="-2.7096373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.71176483"
                                 y3="0.00428809"
                                 z3="-2.26027821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.49863737"
                                 y3="-0.33547637"
                                 z3="-1.03989002">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.04016107"
                                 y3="0.48147701"
                                 z3="-2.52516909">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.87587056"
                                 y3="2.99427521"
                                 z3="0.94282293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.89696566"
                                 y3="-0.58654049"
                                 z3="0.99736757">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.89979849"
                                 y3="2.8049857"
                                 z3="-1.6312612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.77111552"
                                 y3="1.38235029"
                                 z3="-3.44776513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.16075024"
                                 y3="-1.02930848"
                                 z3="-3.06807403">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.74813546"
                                 y3="-4.18439643"
                                 z3="0.57280748">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.14469047"
                                 y3="-2.11829846"
                                 z3="-0.50880118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.43228049"
                                 y3="-5.72891538"
                                 z3="1.97887493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.14814515"
                                 y3="-3.63993316"
                                 z3="0.91370967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.02397213"
                                 y3="-5.45671877"
                                 z3="2.16598339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H23NO3">
                           <atomArray count="22 23 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.24029999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.0276,2.6069,.4943;.8937,.5635,.7072;-2.8201,-2.2734,-.8512;-1.233,1.0775,3.2625;3.6691,1.9125,.1902;3.1374,1.7659,-1.1982;2.2481,2.3822,-.1121;3.9309,.6989,1.0528;4.6532,3.0177,.5089;3.5833,2.7164,-2.2877;2.8223,.4024,-1.7678;1.0448,1.7192,.3926;-1.2504,2.1023,.8564;-1.8288,1.1941,-.2062;-1.2169,1.4988,2.1926;-2.0756,-.1508,.0223;-2.0821,1.7525,-1.455;-2.5434,-.9439,-1.0172;-2.5698,.9527,-2.4758;-2.7923,-.4001,-2.2681;-2.0324,-3.0573,-.0443;-2.6743,-4.0721,.6516;-.6538,-2.9005,.0398;-1.9291,-4.9373,1.4396;.0757,-3.7655,.8435;-.5535,-4.7856,1.5445;2.1352,3.4575,-.1931;4.9663,.3822,.9133;3.8091,.9495,2.108;3.3002,-.1586,.8442;4.6484,3.2252,1.5804;5.6671,2.7163,.2378;4.4357,3.9534,-.0021;2.8533,2.7271,-3.099;3.703,3.7426,-1.9472;4.5364,2.3908,-2.7096;3.7118,.0043,-2.2603;2.4986,-.3355,-1.0399;2.0402,.4815,-2.5252;-1.8759,2.9943,.9428;-1.897,-.5865,.9974;-1.8998,2.805,-1.6313;-2.7711,1.3824,-3.4478;-3.1608,-1.0293,-3.0681;-3.7481,-4.1844,.5728;-.1447,-2.1183,-.5088;-2.4323,-5.7289,1.9789;1.1481,-3.6399,.9137;.024,-5.4567,2.166;</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 "WATER"</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="0.027584"
                        y3="2.606854"
                        z3="0.494256"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.893704"
                        y3="0.563529"
                        z3="0.707225"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.820127"
                        y3="-2.273363"
                        z3="-0.851195"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.232999"
                        y3="1.077466"
                        z3="3.262542"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.669067"
                        y3="1.912515"
                        z3="0.190221"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.1374"
                        y3="1.765888"
                        z3="-1.198203"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.248123"
                        y3="2.38216"
                        z3="-0.112113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.930878"
                        y3="0.698878"
                        z3="1.052847"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.653215"
                        y3="3.017693"
                        z3="0.5089"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.583308"
                        y3="2.716351"
                        z3="-2.287736"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.822309"
                        y3="0.402361"
                        z3="-1.767781"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.044782"
                        y3="1.719198"
                        z3="0.392626"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.250446"
                        y3="2.102337"
                        z3="0.856355"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.828811"
                        y3="1.194065"
                        z3="-0.206231"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.216928"
                        y3="1.498779"
                        z3="2.192563"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.07557"
                        y3="-0.150754"
                        z3="0.022319"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.082113"
                        y3="1.752548"
                        z3="-1.454951"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.543392"
                        y3="-0.943931"
                        z3="-1.017178"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.569841"
                        y3="0.95266"
                        z3="-2.475779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.792307"
                        y3="-0.400146"
                        z3="-2.268114"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.032391"
                        y3="-3.057337"
                        z3="-0.044256"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.674322"
                        y3="-4.072123"
                        z3="0.65165"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.653808"
                        y3="-2.900544"
                        z3="0.039776"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.929112"
                        y3="-4.937295"
                        z3="1.439558"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.0757"
                        y3="-3.765469"
                        z3="0.84351"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.553499"
                        y3="-4.785633"
                        z3="1.544547"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.135168"
                        y3="3.457491"
                        z3="-0.193074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.966293"
                        y3="0.382216"
                        z3="0.913284"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.809107"
                        y3="0.949533"
                        z3="2.108046"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.300237"
                        y3="-0.15858"
                        z3="0.844186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.648367"
                        y3="3.225205"
                        z3="1.580446"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.667081"
                        y3="2.716344"
                        z3="0.237759"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.435651"
                        y3="3.953373"
                        z3="-0.00208"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.853282"
                        y3="2.727068"
                        z3="-3.098958"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.70297"
                        y3="3.742614"
                        z3="-1.947153"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.536416"
                        y3="2.390822"
                        z3="-2.709637"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.711765"
                        y3="0.004288"
                        z3="-2.260278"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.498637"
                        y3="-0.335476"
                        z3="-1.03989"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.040161"
                        y3="0.481477"
                        z3="-2.525169"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.875871"
                        y3="2.994275"
                        z3="0.942823"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.896966"
                        y3="-0.58654"
                        z3="0.997368"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.899798"
                        y3="2.804986"
                        z3="-1.631261"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.771116"
                        y3="1.38235"
                        z3="-3.447765"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.16075"
                        y3="-1.029308"
                        z3="-3.068074"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.748135"
                        y3="-4.184396"
                        z3="0.572807"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.14469"
                        y3="-2.118298"
                        z3="-0.508801"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.43228"
                        y3="-5.728915"
                        z3="1.978875"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.148145"
                        y3="-3.639933"
                        z3="0.91371"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.023972"
                        y3="-5.456719"
                        z3="2.165983"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a49" order="S"/>
               </bondArray>
               <formula concise="C22H23NO3">
                  <atomArray count="22 23 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.24029999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.0276,2.6069,.4943;.8937,.5635,.7072;-2.8201,-2.2734,-.8512;-1.233,1.0775,3.2625;3.6691,1.9125,.1902;3.1374,1.7659,-1.1982;2.2481,2.3822,-.1121;3.9309,.6989,1.0528;4.6532,3.0177,.5089;3.5833,2.7164,-2.2877;2.8223,.4024,-1.7678;1.0448,1.7192,.3926;-1.2504,2.1023,.8564;-1.8288,1.1941,-.2062;-1.2169,1.4988,2.1926;-2.0756,-.1508,.0223;-2.0821,1.7525,-1.455;-2.5434,-.9439,-1.0172;-2.5698,.9527,-2.4758;-2.7923,-.4001,-2.2681;-2.0324,-3.0573,-.0443;-2.6743,-4.0721,.6516;-.6538,-2.9005,.0398;-1.9291,-4.9373,1.4396;.0757,-3.7655,.8435;-.5535,-4.7856,1.5445;2.1352,3.4575,-.1931;4.9663,.3822,.9133;3.8091,.9495,2.108;3.3002,-.1586,.8442;4.6484,3.2252,1.5804;5.6671,2.7163,.2378;4.4357,3.9534,-.0021;2.8533,2.7271,-3.099;3.703,3.7426,-1.9472;4.5364,2.3908,-2.7096;3.7118,.0043,-2.2603;2.4986,-.3355,-1.0399;2.0402,.4815,-2.5252;-1.8759,2.9943,.9428;-1.897,-.5865,.9974;-1.8998,2.805,-1.6313;-2.7711,1.3823,-3.4478;-3.1608,-1.0293,-3.0681;-3.7481,-4.1844,.5728;-.1447,-2.1183,-.5088;-2.4323,-5.7289,1.9789;1.1481,-3.6399,.9137;.024,-5.4567,2.166;</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">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</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">1.5200 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">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</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">2903</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2467.0182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1416.3012</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! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1132.68278465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2299.80223376</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3432.48501841</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6109.57030751</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2677.08528910</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03516121</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2260.33661685</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1127.65383220</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00445966</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">92.999954802866</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">92.999954802866</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">185.999909605732</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-110.662620601287</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1128">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1128">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1128"
                            units="nonsi:electronvolt">-525.1026 -524.6745 -523.3092 -392.8843 -283.6062 -282.7835 -281.6806 -281.5670 -281.2676 -280.5330 -280.2830 -280.2351 -279.9954 -279.9409 -279.9392 -279.8510 -279.8475 -279.8172 -279.8038 -279.7682 -279.7201 -279.6197 -279.1369 -279.1284 -279.1278 -279.0996 -34.0179 -32.9611 -31.4163 -28.4165 -27.4074 -27.1561 -26.6532 -25.2933 -24.1367 -23.6946 -23.6723 -23.6019 -23.0542 -22.5398 -22.1261 -21.2941 -20.8305 -20.6071 -20.0147 -19.6096 -19.1812 -18.6579 -18.0069 -17.2630 -16.9416 -16.7981 -16.6819 -16.3759 -16.1300 -15.8922 -15.7950 -15.5413 -15.4615 -15.0204 -14.8038 -14.7991 -14.6445 -14.2784 -14.0965 -13.9961 -13.8661 -13.8154 -13.5004 -13.2716 -13.1893 -13.1459 -13.0473 -12.8651 -12.7514 -12.7010 -12.6010 -12.5566 -12.4530 -12.4245 -12.3944 -12.1306 -12.0220 -11.7261 -11.5506 -11.2883 -10.5900 -9.9536 -9.8304 -9.6223 -9.4203 -9.3922 -8.4657 1.0987 1.3683 1.7359 1.8804 2.0154 2.6181 2.7973 2.9991 3.6643 3.7461 3.8955 4.1734 4.3173 4.3405 4.4872 4.6282 4.7679 4.9103 5.0417 5.1018 5.1785 5.2400 5.4281 5.5735 5.6548 5.8030 5.8865 5.9403 5.9756 6.1478 6.3073 6.3084 6.4256 6.5890 6.6097 6.7383 6.9305 7.0269 7.1302 7.2558 7.3215 7.3813 7.5624 7.6190 7.6957 7.8005 7.8551 7.9401 8.0358 8.0563 8.2875 8.3351 8.4300 8.4885 8.5933 8.6123 8.8125 8.8790 9.0075 9.1663 9.2725 9.3607 9.4691 9.5534 9.7125 9.9275 10.0143 10.1562 10.2608 10.4204 10.4792 10.5968 10.8423 10.8651 11.0221 11.1581 11.1889 11.2157 11.3144 11.4168 11.5127 11.6970 11.7587 11.8494 11.9254 12.0890 12.1732 12.3001 12.4718 12.5528 12.6293 12.6736 12.8706 12.8854 12.9557 13.0481 13.2178 13.3295 13.4229 13.4947 13.6406 13.6838 13.8611 13.9382 14.0081 14.1630 14.2653 14.3797 14.4347 14.4642 14.4761 14.6079 14.6831 14.7982 14.8104 14.8348 14.9613 15.0127 15.0578 15.1704 15.2140 15.3720 15.4894 15.6162 15.6959 15.8028 15.8655 16.0185 16.0474 16.1464 16.3055 16.3984 16.4357 16.4841 16.6732 16.7107 16.8481 16.8884 17.0171 17.2488 17.2895 17.5313 17.6063 17.6823 17.9802 17.9956 18.1415 18.2264 18.5086 18.8411 18.9604 19.0922 19.1473 19.3914 19.4953 19.5207 19.6548 19.8919 20.0055 20.1094 20.2165 20.3013 20.4407 20.7186 20.7380 20.8491 20.9820 21.0279 21.1607 21.4548 21.5770 21.6699 21.7629 21.8883 22.0941 22.2623 22.3596 22.6037 22.7254 22.7671 23.0955 23.1753 23.2080 23.3356 23.4168 23.4843 23.6786 23.8920 23.9456 24.0683 24.3191 24.4590 24.5320 24.6897 24.7505 24.8899 25.0216 25.1590 25.2777 25.4295 25.5130 25.7837 26.0254 26.2161 26.2471 26.4896 26.6761 26.8259 27.1061 27.1517 27.2625 27.3517 27.5631 27.7708 27.8782 27.9835 28.2362 28.4007 28.4885 28.5162 28.6723 28.6983 28.9107 29.0120 29.1855 29.2891 29.4498 29.6003 29.6348 29.7441 29.8843 30.0295 30.1243 30.2839 30.3364 30.5944 30.8085 30.9279 31.2088 31.2621 31.3910 31.4553 31.6499 31.7967 31.8892 31.9772 32.1329 32.3022 32.4363 32.5412 32.8102 32.9166 33.0319 33.2164 33.2764 33.3734 33.7006 33.8939 33.9440 33.9954 34.1528 34.2749 34.3281 34.6072 34.7024 34.7569 35.0940 35.1466 35.2854 35.3381 35.6313 35.6775 35.7860 35.9061 36.0928 36.2948 36.3435 36.4373 36.5722 36.6043 36.8779 37.1002 37.1972 37.3270 37.3503 37.6891 37.7950 37.9584 38.0934 38.1297 38.1903 38.3360 38.5241 38.6973 38.7419 38.7876 38.8354 38.8921 39.0507 39.1340 39.2159 39.3805 39.5076 39.6355 39.8114 39.8231 40.1586 40.2127 40.3335 40.4855 40.5825 40.7213 40.9512 41.0800 41.1651 41.4320 41.5347 41.7220 41.8675 42.0280 42.2651 42.3159 42.3495 42.5724 42.7474 42.8245 42.8866 43.1919 43.3410 43.5206 43.5936 43.6796 43.8803 43.9292 44.2005 44.3863 44.4685 44.5796 44.5984 44.6862 44.7160 44.8921 44.9708 45.2478 45.2751 45.4202 45.5192 45.7927 45.9328 45.9772 46.1122 46.2218 46.3554 46.4010 46.5863 46.7494 46.7765 46.9383 47.2027 47.2614 47.4777 47.5614 47.8163 48.0533 48.1065 48.2986 48.5106 48.5566 48.7329 48.8725 48.9266 49.1611 49.5587 49.6620 49.7311 49.9227 50.0982 50.4017 50.4227 50.7106 50.9494 51.2380 51.3004 51.4047 51.7198 51.7580 52.1488 52.4067 52.7040 52.8445 52.9453 53.0802 53.4163 53.6603 53.9122 54.4029 54.4777 54.8391 54.9608 55.2522 55.5170 55.5602 55.9342 56.1095 56.4239 56.4700 56.6402 56.9940 57.2475 57.3080 57.5258 57.6275 57.7705 58.0811 58.3213 58.6683 58.9597 59.3133 59.3845 59.6686 60.0185 60.2587 60.7359 60.8824 61.2407 61.3982 61.4977 62.0600 62.2584 62.7733 63.1132 63.1355 63.5280 63.6772 63.9019 64.2170 64.3444 64.4820 64.6273 64.8636 65.1421 65.2492 65.5674 65.7201 65.9903 66.0812 66.2223 66.3384 66.5364 67.0607 67.3053 67.4522 67.5730 67.7052 67.8633 68.2568 68.3842 68.7016 69.0579 69.2798 69.5579 69.8885 70.2533 70.3716 71.0635 71.2259 71.7950 71.8972 72.1175 72.1843 72.4196 72.6768 72.8670 72.9745 73.1682 73.4058 73.6830 73.7444 74.0864 74.2203 74.3835 74.5255 74.9419 75.0236 75.2044 75.2567 75.5304 75.7715 75.9334 76.0685 76.3319 76.4000 76.6220 76.7124 76.7669 76.9798 77.0994 77.4332 77.6409 77.7729 77.8758 77.9724 78.0802 78.2278 78.3955 78.5280 78.6090 78.8409 78.9064 79.0253 79.2450 79.3487 79.3711 79.5904 79.6956 79.8442 79.9447 80.0121 80.1245 80.2445 80.4379 80.7506 80.8553 81.0572 81.1914 81.3653 81.4763 81.5861 81.7491 81.8956 81.9758 82.2101 82.3491 82.4306 82.5689 82.7473 82.8522 83.0039 83.2361 83.3916 83.5832 83.6681 83.9769 84.0012 84.0700 84.1795 84.3355 84.5665 84.6621 84.7537 84.8597 85.0132 85.0799 85.1305 85.3970 85.4760 85.6155 85.6437 85.7602 85.8167 85.9971 86.1272 86.2269 86.3270 86.4375 86.5887 86.7352 86.8164 86.9929 87.1507 87.4988 87.5563 87.6722 87.7164 87.8615 87.8937 88.1216 88.2565 88.3063 88.4155 88.6097 88.7275 88.9028 88.9242 89.0164 89.1955 89.2802 89.4322 89.6970 89.7914 89.8421 89.9523 90.0922 90.3112 90.4375 90.7088 90.8088 91.0600 91.0769 91.2608 91.5177 91.5646 91.7778 91.8231 92.0716 92.1416 92.2210 92.4216 92.4897 92.5758 92.6361 92.7155 92.8194 92.9373 93.0034 93.1538 93.2359 93.3317 93.4876 93.6182 93.6457 93.7721 93.8663 94.0744 94.2290 94.4225 94.5043 94.6154 94.6866 94.9814 95.0364 95.1544 95.2511 95.4878 95.7059 95.7413 95.8075 95.8367 96.2568 96.4096 96.5326 96.6395 96.8265 96.8690 96.9083 97.1133 97.1907 97.2644 97.4603 97.6259 97.6476 97.8795 97.9441 98.1636 98.3152 98.3374 98.4362 98.5918 98.8376 98.9001 99.1890 99.2817 99.3779 99.4541 99.5647 99.7105 99.8728 100.0048 100.0966 100.2357 100.3416 100.5162 100.6971 100.8488 101.1970 101.3601 101.5680 101.6397 101.7418 102.2808 102.5915 102.7132 102.8915 102.9749 103.1468 103.2586 103.5663 103.7486 104.0698 104.3481 104.4827 104.5624 104.6698 104.8948 105.0766 105.1508 105.3480 105.5150 105.5750 105.7107 105.7351 105.9295 106.1346 106.2189 106.2563 106.5827 106.6944 106.8033 106.9804 107.0767 107.2820 107.4006 107.5150 107.6345 107.6752 107.8880 107.9912 108.2519 108.3520 108.6319 108.7707 108.8852 109.1056 109.2705 109.4577 109.6170 109.7940 109.8217 110.1322 110.2178 110.4540 110.4819 110.5649 110.7503 111.0162 111.3593 111.4376 111.5869 111.6791 111.7763 112.0229 112.1911 112.2721 112.5801 112.8039 112.9891 113.1822 113.4548 113.5731 113.7446 113.8010 113.9432 114.3297 114.4411 114.4892 114.6835 114.7643 114.8745 115.0524 115.1628 115.2329 115.3417 115.7068 115.9095 115.9722 116.1235 116.1818 116.2867 116.4252 116.5630 116.6164 116.8326 116.9495 117.0640 117.1972 117.2894 117.5054 117.5544 117.7734 117.9187 118.2003 118.2562 118.3497 118.4187 118.5792 118.6458 118.7417 118.8407 118.9504 119.2020 119.2523 119.2951 119.5536 119.6447 119.8773 120.1647 120.2703 120.3167 120.5784 120.6979 120.8493 121.0737 121.1656 121.2427 121.4012 121.4277 121.8462 122.0508 122.2175 122.4611 122.7233 122.7578 122.9098 123.2800 123.4168 123.7892 124.0818 124.2752 124.6316 124.8987 125.1369 125.6817 125.9272 126.0879 126.2863 126.4807 126.5347 126.7368 127.0506 127.5662 127.6273 127.9307 128.0182 128.2144 128.3740 128.6099 129.0442 129.2258 129.4584 129.5506 129.6315 129.8873 129.9927 130.0470 130.2463 130.3364 130.4583 130.6688 130.7420 130.8589 131.1933 131.3567 131.4617 131.7118 131.8488 131.9361 132.1895 132.8092 132.8971 133.0066 133.1860 133.3810 133.6309 133.7567 133.9531 134.1550 134.4101 134.6301 135.0597 135.1548 135.4165 135.6237 135.6845 136.2839 136.3171 136.6930 136.9404 137.3117 137.7096 138.0852 138.1110 138.4119 138.7419 138.8133 139.0848 139.3491 139.3868 139.7383 140.4816 140.6866 141.1635 141.4095 141.5477 141.7919 141.8940 142.5855 142.8289 143.4345 143.8036 144.0202 144.1166 144.4042 144.4348 144.4784 144.5878 144.7879 145.2217 145.2990 145.4562 145.9053 146.0203 146.0641 146.2032 146.3577 146.3995 146.5035 146.9647 147.3733 147.5557 147.8250 148.1477 148.1922 148.3585 148.4996 148.6256 149.1275 149.2919 149.4123 149.5563 150.0087 150.2702 150.3674 150.5950 150.6843 150.9707 151.1466 151.2661 152.2343 152.5412 152.6530 152.8828 153.0752 153.3795 153.7918 154.3063 154.5035 154.7400 154.8579 155.1258 155.3712 155.9363 156.0240 156.2320 156.3118 156.7870 157.1871 157.4038 157.5191 157.6919 157.8411 158.5228 158.9554 159.2480 159.6635 159.8709 159.9510 160.3245 160.3893 160.8823 161.6053 161.8138 162.6941 162.8227 163.2769 163.4330 163.8140 164.3511 164.7340 166.5600 168.0065 169.6589 170.7268 171.7338 172.1726 172.8344 172.9000 174.4455 177.0595 177.8133 179.3218 179.9725 180.6664 183.3370 185.3327 186.0802 187.0005 187.4860 189.1915 189.3869 192.1776 192.6257 193.4558 194.9863 197.5568 199.9792 202.3095 204.6153 206.6328 208.1587 618.1715 621.0460 626.2291 626.4629 630.7391 631.7895 633.0279 634.2625 635.1808 635.3411 636.4313 636.7296 636.8271 638.0963 640.8757 643.7494 646.5198 648.0009 650.2134 653.2503 657.3349 658.0758 877.7593 1202.7844 1211.1341 1214.7820</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 N C C C 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="49">-0.296826 -0.480645 -0.336605 -0.094263 0.106826 0.095270 -0.118779 -0.304494 -0.284119 -0.282522 -0.293571 0.417803 0.490849 -0.012224 -0.251315 -0.199506 -0.266304 0.285842 -0.107716 -0.247079 0.308110 -0.259592 -0.207353 -0.121357 -0.149252 -0.189775 0.087977 0.099575 0.102057 0.097448 0.095954 0.099153 0.093399 0.095505 0.093605 0.100351 0.103922 0.089617 0.100451 0.147517 0.140685 0.146989 0.163061 0.150160 0.147615 0.159717 0.161101 0.162025 0.160715</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 N C C C 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="49">8.2968 8.4806 8.3366 7.0943 5.8932 5.9047 6.1188 6.3045 6.2841 6.2825 6.2936 5.5822 5.5092 6.0122 6.2513 6.1995 6.2663 5.7142 6.1077 6.2471 5.6919 6.2596 6.2074 6.1214 6.1493 6.1898 0.9120 0.9004 0.8979 0.9026 0.9040 0.9008 0.9066 0.9045 0.9064 0.8996 0.8961 0.9104 0.8995 0.8525 0.8593 0.8530 0.8369 0.8498 0.8524 0.8403 0.8389 0.8380 0.8393</array>
                     <array dataType="xsd:double" dictRef="o:za" size="49">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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="49">-0.2968 -0.4806 -0.3366 -0.0943 0.1068 0.0953 -0.1188 -0.3045 -0.2841 -0.2825 -0.2936 0.4178 0.4908 -0.0122 -0.2513 -0.1995 -0.2663 0.2858 -0.1077 -0.2471 0.3081 -0.2596 -0.2074 -0.1214 -0.1493 -0.1898 0.0880 0.0996 0.1021 0.0974 0.0960 0.0992 0.0934 0.0955 0.0936 0.1004 0.1039 0.0896 0.1005 0.1475 0.1407 0.1470 0.1631 0.1502 0.1476 0.1597 0.1611 0.1620 0.1607</array>
                     <array dataType="xsd:double" dictRef="o:va" size="49">2.1261 2.0171 2.0782 3.1050 3.7003 3.7173 3.9405 3.9073 3.9022 3.9021 3.9200 4.0482 3.8279 3.6531 4.0885 3.8904 3.9935 3.7681 3.8806 4.0215 3.6737 4.0066 3.8947 3.8761 3.8900 3.9056 1.0326 0.9984 0.9993 1.0112 1.0021 0.9991 1.0052 1.0026 1.0052 0.9986 0.9989 1.0075 1.0002 0.9913 1.0147 1.0073 0.9875 1.0049 1.0081 0.9956 0.9879 0.9899 0.9895</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="49">2.1261 2.0171 2.0782 3.1050 3.7003 3.7173 3.9405 3.9073 3.9022 3.9021 3.9200 4.0482 3.8279 3.6531 4.0885 3.8904 3.9935 3.7681 3.8806 4.0215 3.6737 4.0066 3.8947 3.8761 3.8900 3.9056 1.0326 0.9984 0.9993 1.0112 1.0021 0.9991 1.0052 1.0026 1.0052 0.9986 0.9989 1.0075 1.0002 0.9913 1.0147 1.0073 0.9875 1.0049 1.0081 0.9956 0.9879 0.9899 0.9895</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">1.0886 0.8635 1.8000 0.9608 0.9322 3.0478 0.9488 0.8957 0.9295 0.9295 0.8611 0.9336 0.9422 1.0391 1.0484 0.9901 0.9917 1.0009 0.9913 0.9960 0.9928 0.9909 0.9928 0.9944 0.9920 0.9965 0.9922 0.9499 0.9339 0.9435 1.3069 1.3599 1.3933 0.9559 1.4391 0.9937 1.3965 1.4199 0.9819 0.9819 1.3768 1.3496 1.4322 0.9868 1.4156 0.9641 1.4026 0.9790 1.4153 0.9769 0.9837</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 11 0 12 1 11 2 17 2 20 3 14 4 5 4 6 4 7 4 8 5 6 5 9 5 10 6 11 6 26 7 27 7 28 7 29 8 30 8 31 8 32 9 33 9 34 9 35 10 36 10 37 10 38 12 13 12 14 12 39 13 15 13 16 15 17 15 40 16 18 16 41 17 19 18 19 18 42 19 43 20 21 20 22 21 23 21 44 22 24 22 45 23 25 23 46 24 25 24 47 25 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025505836</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1132.708290486069</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">29.82808 -28.86856 0.95952 7.33449 -5.72180 1.61269 -8.88647 6.74508 -2.14139</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.84728</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.23721</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
