<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.014663"
                        y3="-3.625208"
                        z3="-0.558829"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.945546"
                        y3="1.388621"
                        z3="-1.879181"/>
                  <atom elementType="S"
                        id="a3"
                        x3="6.89105"
                        y3="1.563188"
                        z3="0.752295"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.070122"
                        y3="1.26435"
                        z3="0.028338"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.126204"
                        y3="1.002435"
                        z3="0.272145"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.624193"
                        y3="-0.137213"
                        z3="0.696642"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.872701"
                        y3="-0.535396"
                        z3="0.693705"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.512932"
                        y3="1.438941"
                        z3="0.674855"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.195345"
                        y3="2.273314"
                        z3="0.895256"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.885526"
                        y3="1.715201"
                        z3="0.971222"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.725674"
                        y3="1.117745"
                        z3="-1.268346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.346845"
                        y3="-2.52314"
                        z3="-0.182427"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.409372"
                        y3="-2.645678"
                        z3="-0.180448"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.520221"
                        y3="-0.886391"
                        z3="0.360698"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.702185"
                        y3="-1.210173"
                        z3="0.382185"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.524176"
                        y3="-3.065158"
                        z3="0.322578"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.547352"
                        y3="-2.004378"
                        z3="1.048304"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.272373"
                        y3="-1.154928"
                        z3="-0.41951"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.432569"
                        y3="-2.570726"
                        z3="-1.117193"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.61646"
                        y3="-2.251625"
                        z3="0.576692"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.686183"
                        y3="-1.268603"
                        z3="1.324688"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.346471"
                        y3="-0.330211"
                        z3="-0.128978"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.59043"
                        y3="-1.860015"
                        z3="-0.833635"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.682814"
                        y3="0.894742"
                        z3="0.049907"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.160089"
                        y3="3.670518"
                        z3="0.57161"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.669779"
                        y3="3.124777"
                        z3="0.817734"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.674052"
                        y3="0.864363"
                        z3="-2.312273"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.598268"
                        y3="-4.125715"
                        z3="0.525903"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.762548"
                        y3="-2.065763"
                        z3="1.79094"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.370632"
                        y3="-0.7116"
                        z3="-0.820294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.332003"
                        y3="-3.060903"
                        z3="-2.076659"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.532205"
                        y3="-2.676747"
                        z3="0.966432"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.79277"
                        y3="-0.768354"
                        z3="2.27816"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.242706"
                        y3="0.733731"
                        z3="-0.291816"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.393539"
                        y3="-1.819551"
                        z3="-1.558125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.801825"
                        y3="1.281741"
                        z3="-0.961604"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.529141"
                        y3="1.206303"
                        z3="0.655839"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.641897"
                        y3="-0.193904"
                        z3="0.022115"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.136208"
                        y3="4.131063"
                        z3="0.722428"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.439964"
                        y3="4.126774"
                        z3="1.244901"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.838642"
                        y3="3.825836"
                        z3="-0.458203"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.581846"
                        y3="3.687723"
                        z3="1.018796"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.312812"
                        y3="3.354594"
                        z3="-0.18552"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.910998"
                        y3="3.406284"
                        z3="1.542348"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.519307"
                        y3="1.548343"
                        z3="-2.242328"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.034899"
                        y3="-0.163617"
                        z3="-2.280154"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.15133"
                        y3="1.030305"
                        z3="-3.250545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.0147,-3.6252,-.5588;-4.9455,1.3886,-1.8792;6.891,1.5632,.7523;-5.0701,1.2644,.0283;5.1262,1.0024,.2721;-4.6242,-.1372,.6966;4.8727,-.5354,.6937;-6.5129,1.4389,.6749;-4.1953,2.2733,.8953;3.8855,1.7152,.9712;4.7257,1.1177,-1.2683;-1.3468,-2.5231,-.1824;1.4094,-2.6457,-.1804;-3.5202,-.8864,.3607;3.7022,-1.2102,.3822;-2.5242,-3.0652,.3226;1.5474,-2.0044,1.0483;-1.2724,-1.1549,-.4195;2.4326,-2.5707,-1.1172;-3.6165,-2.2516,.5767;2.6862,-1.2686,1.3247;-2.3465,-.3302,-.129;3.5904,-1.86,-.8336;-7.6828,.8947,.0499;-4.1601,3.6705,.5716;3.6698,3.1248,.8177;5.6741,.8644,-2.3123;-2.5983,-4.1257,.5259;.7625,-2.0658,1.7909;-.3706,-.7116,-.8203;2.332,-3.0609,-2.0767;-4.5322,-2.6767,.9664;2.7928,-.7684,2.2782;-2.2427,.7337,-.2918;4.3935,-1.8196,-1.5581;-7.8018,1.2817,-.9616;-8.5291,1.2063,.6558;-7.6419,-.1939,.0221;-5.1362,4.1311,.7224;-3.44,4.1268,1.2449;-3.8386,3.8258,-.4582;4.5818,3.6877,1.0188;3.3128,3.3546,-.1855;2.911,3.4063,1.5423;6.5193,1.5483,-2.2423;6.0349,-.1636,-2.2802;5.1513,1.0303,-3.2505;</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">1553</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">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3311.4893456335 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">6.376e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.487 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">0.240 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.733 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.01466343"
                                 y3="-3.62520819"
                                 z3="-0.55882861">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.94554598"
                                 y3="1.38862096"
                                 z3="-1.87918053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="6.89105028"
                                 y3="1.56318805"
                                 z3="0.75229492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="-5.07012232"
                                 y3="1.26435048"
                                 z3="0.0283375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a5"
                                 x3="5.12620407"
                                 y3="1.0024348"
                                 z3="0.2721451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.62419314"
                                 y3="-0.13721265"
                                 z3="0.69664196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.87270086"
                                 y3="-0.53539581"
                                 z3="0.69370535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.51293161"
                                 y3="1.43894124"
                                 z3="0.67485457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.19534536"
                                 y3="2.27331404"
                                 z3="0.89525551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.88552597"
                                 y3="1.71520113"
                                 z3="0.97122164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.72567429"
                                 y3="1.11774459"
                                 z3="-1.26834628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.34684481"
                                 y3="-2.52313993"
                                 z3="-0.18242688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.40937167"
                                 y3="-2.64567796"
                                 z3="-0.18044809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.52022145"
                                 y3="-0.8863912"
                                 z3="0.36069844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.7021848"
                                 y3="-1.21017332"
                                 z3="0.38218542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.52417584"
                                 y3="-3.06515778"
                                 z3="0.32257811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.54735233"
                                 y3="-2.00437815"
                                 z3="1.04830438">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.27237328"
                                 y3="-1.15492772"
                                 z3="-0.41951026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.43256909"
                                 y3="-2.57072557"
                                 z3="-1.11719345">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.61646035"
                                 y3="-2.25162458"
                                 z3="0.57669189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.6861834"
                                 y3="-1.26860318"
                                 z3="1.3246876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.34647106"
                                 y3="-0.33021114"
                                 z3="-0.12897831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.59043018"
                                 y3="-1.86001472"
                                 z3="-0.83363461">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.68281414"
                                 y3="0.89474187"
                                 z3="0.04990678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.16008857"
                                 y3="3.67051758"
                                 z3="0.57160997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.66977895"
                                 y3="3.12477665"
                                 z3="0.81773384">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.67405225"
                                 y3="0.86436287"
                                 z3="-2.31227255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.59826809"
                                 y3="-4.12571498"
                                 z3="0.52590304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.76254756"
                                 y3="-2.06576342"
                                 z3="1.79094025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.37063173"
                                 y3="-0.71159951"
                                 z3="-0.82029372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.33200264"
                                 y3="-3.0609027"
                                 z3="-2.07665928">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.53220463"
                                 y3="-2.67674739"
                                 z3="0.96643235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.79277034"
                                 y3="-0.76835356"
                                 z3="2.27815985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.2427064"
                                 y3="0.73373069"
                                 z3="-0.29181556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.39353871"
                                 y3="-1.81955101"
                                 z3="-1.55812519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.8018253"
                                 y3="1.28174091"
                                 z3="-0.96160422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.52914062"
                                 y3="1.20630343"
                                 z3="0.65583908">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.64189675"
                                 y3="-0.19390438"
                                 z3="0.0221153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.13620794"
                                 y3="4.13106277"
                                 z3="0.72242761">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.43996439"
                                 y3="4.12677411"
                                 z3="1.24490149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.83864189"
                                 y3="3.82583572"
                                 z3="-0.45820273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.58184582"
                                 y3="3.68772282"
                                 z3="1.01879555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.31281215"
                                 y3="3.35459356"
                                 z3="-0.18551998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.9109984"
                                 y3="3.40628388"
                                 z3="1.54234822">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.51930698"
                                 y3="1.54834302"
                                 z3="-2.2423276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.03489855"
                                 y3="-0.16361748"
                                 z3="-2.28015385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.15132962"
                                 y3="1.03030503"
                                 z3="-3.25054529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                        </bondArray>
                        <formula concise="C16H20O6P2S3">
                           <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3101219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.0147,-3.6252,-.5588;-4.9455,1.3886,-1.8792;6.8911,1.5632,.7523;-5.0701,1.2644,.0283;5.1262,1.0024,.2721;-4.6242,-.1372,.6966;4.8727,-.5354,.6937;-6.5129,1.4389,.6749;-4.1953,2.2733,.8953;3.8855,1.7152,.9712;4.7257,1.1177,-1.2683;-1.3468,-2.5231,-.1824;1.4094,-2.6457,-.1804;-3.5202,-.8864,.3607;3.7022,-1.2102,.3822;-2.5242,-3.0652,.3226;1.5474,-2.0044,1.0483;-1.2724,-1.1549,-.4195;2.4326,-2.5707,-1.1172;-3.6165,-2.2516,.5767;2.6862,-1.2686,1.3247;-2.3465,-.3302,-.129;3.5904,-1.86,-.8336;-7.6828,.8947,.0499;-4.1601,3.6705,.5716;3.6698,3.1248,.8177;5.6741,.8644,-2.3123;-2.5983,-4.1257,.5259;.7625,-2.0658,1.7909;-.3706,-.7116,-.8203;2.332,-3.0609,-2.0767;-4.5322,-2.6767,.9664;2.7928,-.7684,2.2782;-2.2427,.7337,-.2918;4.3935,-1.8196,-1.5581;-7.8018,1.2817,-.9616;-8.5291,1.2063,.6558;-7.6419,-.1939,.0221;-5.1362,4.1311,.7224;-3.44,4.1268,1.2449;-3.8386,3.8258,-.4582;4.5818,3.6877,1.0188;3.3128,3.3546,-.1855;2.911,3.4063,1.5423;6.5193,1.5483,-2.2423;6.0349,-.1636,-2.2802;5.1513,1.0303,-3.2505;</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="S"
                        id="a1"
                        x3="-0.014663"
                        y3="-3.625208"
                        z3="-0.558829"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.945546"
                        y3="1.388621"
                        z3="-1.879181"/>
                  <atom elementType="S"
                        id="a3"
                        x3="6.89105"
                        y3="1.563188"
                        z3="0.752295"/>
                  <atom elementType="P"
                        id="a4"
                        x3="-5.070122"
                        y3="1.26435"
                        z3="0.028338"/>
                  <atom elementType="P"
                        id="a5"
                        x3="5.126204"
                        y3="1.002435"
                        z3="0.272145"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.624193"
                        y3="-0.137213"
                        z3="0.696642"/>
                  <atom elementType="O"
                        id="a7"
                        x3="4.872701"
                        y3="-0.535396"
                        z3="0.693705"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.512932"
                        y3="1.438941"
                        z3="0.674855"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.195345"
                        y3="2.273314"
                        z3="0.895256"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.885526"
                        y3="1.715201"
                        z3="0.971222"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.725674"
                        y3="1.117745"
                        z3="-1.268346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.346845"
                        y3="-2.52314"
                        z3="-0.182427"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.409372"
                        y3="-2.645678"
                        z3="-0.180448"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.520221"
                        y3="-0.886391"
                        z3="0.360698"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.702185"
                        y3="-1.210173"
                        z3="0.382185"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.524176"
                        y3="-3.065158"
                        z3="0.322578"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.547352"
                        y3="-2.004378"
                        z3="1.048304"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.272373"
                        y3="-1.154928"
                        z3="-0.41951"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.432569"
                        y3="-2.570726"
                        z3="-1.117193"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.61646"
                        y3="-2.251625"
                        z3="0.576692"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.686183"
                        y3="-1.268603"
                        z3="1.324688"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.346471"
                        y3="-0.330211"
                        z3="-0.128978"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.59043"
                        y3="-1.860015"
                        z3="-0.833635"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.682814"
                        y3="0.894742"
                        z3="0.049907"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.160089"
                        y3="3.670518"
                        z3="0.57161"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.669779"
                        y3="3.124777"
                        z3="0.817734"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.674052"
                        y3="0.864363"
                        z3="-2.312273"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.598268"
                        y3="-4.125715"
                        z3="0.525903"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.762548"
                        y3="-2.065763"
                        z3="1.79094"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.370632"
                        y3="-0.7116"
                        z3="-0.820294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.332003"
                        y3="-3.060903"
                        z3="-2.076659"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.532205"
                        y3="-2.676747"
                        z3="0.966432"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.79277"
                        y3="-0.768354"
                        z3="2.27816"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.242706"
                        y3="0.733731"
                        z3="-0.291816"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.393539"
                        y3="-1.819551"
                        z3="-1.558125"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.801825"
                        y3="1.281741"
                        z3="-0.961604"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.529141"
                        y3="1.206303"
                        z3="0.655839"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.641897"
                        y3="-0.193904"
                        z3="0.022115"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.136208"
                        y3="4.131063"
                        z3="0.722428"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.439964"
                        y3="4.126774"
                        z3="1.244901"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.838642"
                        y3="3.825836"
                        z3="-0.458203"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.581846"
                        y3="3.687723"
                        z3="1.018796"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.312812"
                        y3="3.354594"
                        z3="-0.18552"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.910998"
                        y3="3.406284"
                        z3="1.542348"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.519307"
                        y3="1.548343"
                        z3="-2.242328"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.034899"
                        y3="-0.163617"
                        z3="-2.280154"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.15133"
                        y3="1.030305"
                        z3="-3.250545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
               </bondArray>
               <formula concise="C16H20O6P2S3">
                  <atomArray count="16 20 6 2 3" elementType="C H O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3101219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-.0147,-3.6252,-.5588;-4.9455,1.3886,-1.8792;6.891,1.5632,.7523;-5.0701,1.2644,.0283;5.1262,1.0024,.2721;-4.6242,-.1372,.6966;4.8727,-.5354,.6937;-6.5129,1.4389,.6749;-4.1953,2.2733,.8953;3.8855,1.7152,.9712;4.7257,1.1177,-1.2683;-1.3468,-2.5231,-.1824;1.4094,-2.6457,-.1804;-3.5202,-.8864,.3607;3.7022,-1.2102,.3822;-2.5242,-3.0652,.3226;1.5474,-2.0044,1.0483;-1.2724,-1.1549,-.4195;2.4326,-2.5707,-1.1172;-3.6165,-2.2516,.5767;2.6862,-1.2686,1.3247;-2.3465,-.3302,-.129;3.5904,-1.86,-.8336;-7.6828,.8947,.0499;-4.1601,3.6705,.5716;3.6698,3.1248,.8177;5.6741,.8644,-2.3123;-2.5983,-4.1257,.5259;.7625,-2.0658,1.7909;-.3706,-.7116,-.8203;2.332,-3.0609,-2.0767;-4.5322,-2.6767,.9664;2.7928,-.7684,2.2782;-2.2427,.7337,-.2918;4.3935,-1.8196,-1.5581;-7.8018,1.2817,-.9616;-8.5291,1.2063,.6558;-7.6419,-.1939,.0221;-5.1362,4.1311,.7224;-3.44,4.1268,1.2449;-3.8386,3.8258,-.4582;4.5818,3.6877,1.0188;3.3128,3.3546,-.1855;2.911,3.4063,1.5423;6.5193,1.5483,-2.2423;6.0349,-.1636,-2.2802;5.1513,1.0303,-3.2505;</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="5">S P O C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 2.1200 1.5200 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">2745</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3171.7674</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1711.6971</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! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2950.72081024</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3311.48934563</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6262.21015587</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-10653.95101399</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4391.74085812</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03826574</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5893.27714067</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2942.55633043</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00277462</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999993451284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999993451284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999986902567</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-192.749887980693</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1172">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 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171</array>
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                            dictRef="cc:energy"
                            size="1172"
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13.6683 13.7398 13.8469 13.9448 14.1098 14.1620 14.2691 14.3725 14.4585 14.5285 14.6421 14.6771 14.7314 14.8062 14.8405 14.8603 14.9747 15.0944 15.2351 15.3282 15.4048 15.4866 15.5157 15.6174 15.7270 15.7631 15.8550 15.9436 16.0454 16.1047 16.1621 16.2510 16.6453 16.7473 16.7717 16.9117 17.0074 17.2358 17.3329 17.4339 17.7667 17.8598 18.0510 18.1171 18.3122 18.3837 18.5098 18.5840 18.6478 18.7603 18.9293 19.0375 19.1652 19.4196 19.6299 19.6557 19.7826 19.9082 20.0209 20.0833 20.2639 20.4646 20.6870 20.7403 20.7752 20.8523 20.9367 21.1125 21.2896 21.4664 21.6413 21.7270 21.7734 21.9969 22.0992 22.1642 22.3588 22.4674 22.6513 22.6965 22.9228 23.0501 23.0977 23.2244 23.3384 23.4937 23.5766 23.8119 23.9240 23.9605 24.1063 24.3290 24.4010 24.4688 24.5101 24.6112 24.7464 24.9766 25.0036 25.1540 25.4077 25.4310 25.6346 25.7208 25.8086 25.9948 26.2007 26.2652 26.3418 26.6049 26.6988 26.8677 26.9140 26.9542 27.1393 27.1701 27.1869 27.3884 27.6421 27.7945 27.9401 27.9786 28.1300 28.2293 28.3303 28.4745 28.5709 28.6880 28.7665 28.8950 29.0229 29.1170 29.2466 29.3077 29.3510 29.5435 29.6294 29.8928 29.9231 30.0671 30.2028 30.4158 30.5786 30.6568 30.7743 30.9496 31.1442 31.2346 31.3923 31.4634 31.5734 31.6168 31.6744 32.0111 32.1247 32.2678 32.4596 32.5380 32.6927 32.7994 32.8916 32.9339 33.0815 33.3578 33.5909 33.7363 33.9569 34.0481 34.7033 34.8033 34.9527 35.1112 35.2752 35.3849 35.4630 35.5180 35.6888 35.8213 36.0007 36.1743 36.2604 36.4854 36.6213 36.6250 36.8786 36.9954 37.1045 37.1884 37.4258 37.5711 37.7952 38.1220 38.2097 38.2546 38.4625 38.5804 38.8181 39.0424 39.1537 39.2236 39.2415 39.4513 39.5023 39.6642 39.7440 39.9454 40.3388 40.3635 40.4227 40.5218 40.6618 40.8098 40.9268 40.9374 41.1249 41.1953 41.3989 41.4060 41.4926 41.5647 41.6160 41.6765 41.8416 41.9880 42.0893 42.2265 42.3253 42.4065 42.5555 42.6921 42.8410 42.9214 43.0671 43.1743 43.2993 43.5039 43.5885 43.6757 43.7121 43.7404 43.9434 44.1093 44.1369 44.1941 44.4461 44.5734 44.6456 44.7818 44.8175 44.8654 44.9058 44.9599 45.1451 45.3363 45.3838 45.4964 45.5669 45.6845 45.8652 45.9043 46.1458 46.2361 46.5253 46.6608 46.8817 46.9379 47.2181 47.3635 47.4279 47.6259 47.8497 47.9731 48.1364 48.2304 48.3171 48.4335 48.6261 48.7376 48.8484 49.0360 49.1573 49.3121 49.3670 49.4771 49.6015 49.7039 49.8726 50.0270 50.4274 50.5970 50.6611 50.8270 51.0410 51.1518 51.3481 51.6680 52.0179 52.2431 52.3190 52.3640 52.7080 52.8435 53.2725 53.3360 53.5390 53.6002 53.8342 53.9957 54.1565 54.1929 54.3187 54.4476 54.4943 54.5492 54.6179 54.7705 55.0144 55.1690 55.3159 55.4725 55.5217 55.7795 56.0068 56.1005 56.2662 56.5166 56.7094 56.8917 57.0424 57.2648 57.3398 57.4598 57.7442 57.9683 58.0933 58.3418 58.6888 58.7890 58.8608 59.1288 59.1900 59.5952 59.9616 60.2732 60.5036 60.6243 60.6766 60.9820 61.4518 61.5544 61.8764 62.1766 62.3665 62.4833 62.6141 62.8725 62.9706 63.1440 63.2267 63.4824 63.6674 63.7948 63.9931 64.1153 64.3945 64.6574 64.6896 64.8562 65.0198 65.2139 65.3196 65.4310 65.7082 65.9959 66.2175 66.6016 66.7276 66.9461 67.0387 67.4528 68.0050 68.3458 68.5360 68.5875 69.0091 69.0844 69.4938 69.7157 69.7334 69.9403 70.5854 71.0735 71.3229 71.7126 71.9378 72.0821 72.0853 72.3440 72.4057 72.4862 72.7347 72.8590 72.9336 73.1700 73.5047 73.6271 73.9769 74.0957 74.4334 75.2058 75.3099 75.4603 75.6507 75.9119 76.0442 76.2986 76.5114 76.5690 76.7214 76.7589 77.0735 77.1852 77.2284 77.3579 77.4442 77.5812 77.6280 77.7455 77.9782 78.0402 78.3659 78.5265 78.6115 78.7521 78.8550 78.9571 78.9972 79.1555 79.2192 79.3909 79.6542 79.7090 79.8814 80.2422 80.4257 80.5350 80.6235 80.7604 80.9877 81.0029 81.0824 81.2305 81.5809 81.7922 81.9475 82.0378 82.1646 82.2089 82.3256 82.3862 82.4569 82.4879 82.8451 82.8597 83.0826 83.1596 83.2628 83.2976 83.3884 83.5619 83.7155 83.8185 83.9903 84.1292 84.1865 84.3801 84.4465 84.6927 84.8048 84.8602 85.1207 85.1723 85.3805 85.4386 85.6315 85.6477 85.7156 85.7871 86.2453 86.4747 86.5738 86.7053 87.0691 87.1407 87.2654 87.8574 87.8936 88.2102 88.3522 88.3646 88.4834 88.7723 88.8587 89.0623 89.2191 89.3320 89.4631 89.5729 89.6840 89.7288 89.9150 89.9953 90.2574 90.3882 90.7055 90.8181 90.9308 91.0659 91.6023 91.6570 91.9738 92.1732 92.4214 92.6552 92.7138 92.7930 92.9097 92.9394 92.9949 93.1075 93.1893 93.2489 93.4455 93.5146 93.6124 93.9015 94.0772 94.3732 94.5554 94.7343 94.8608 95.1973 95.4296 95.8224 96.1192 96.1846 96.4482 96.4796 96.7263 96.7999 97.0230 97.0544 97.0730 97.2092 97.3511 97.4747 97.4997 97.6267 97.7033 97.8128 97.8509 98.1663 98.4385 98.6634 98.9550 99.0303 99.3217 99.4009 99.5165 99.8292 100.0825 100.3305 100.4230 100.5269 100.7333 100.7750 100.8743 101.1249 101.1686 101.2340 101.5694 101.6384 101.8678 101.9563 102.0907 102.2481 102.5594 102.9287 103.1815 103.2001 103.3840 103.6938 103.8270 104.2259 104.4833 104.5824 104.7565 105.1334 105.3149 105.5066 105.7389 105.8004 105.9993 106.1787 106.3697 106.4659 106.5291 106.6660 106.8566 106.9531 107.0310 107.1201 107.2721 107.4465 107.5444 107.5873 107.6993 107.8118 107.9821 108.2207 108.4099 108.6311 108.8443 109.1645 109.2380 109.4029 109.5379 109.8336 110.0557 110.5131 111.4953 111.8440 111.9181 112.0243 112.0671 112.5404 112.5605 112.6204 112.6916 112.7596 112.8079 113.0059 113.2497 113.3731 114.0124 114.1175 114.1414 114.1747 114.3842 114.6733 114.8677 115.2170 115.2968 115.8307 116.3238 116.6068 116.7616 116.9616 116.9868 117.0782 117.1982 117.3278 117.4270 117.5786 117.7238 117.8511 118.0764 118.1095 118.2810 118.4378 118.4785 118.5090 118.5448 118.5930 118.7325 119.0882 119.4961 119.5892 119.8144 120.0714 120.2625 120.4229 120.6760 120.9359 121.0986 121.5861 121.9912 122.5689 122.8179 123.1180 124.3180 124.3475 124.7983 124.9153 125.0347 125.4159 125.5167 125.8608 126.0772 126.1367 126.2731 126.4300 126.4687 126.5796 126.6807 126.8680 127.0441 127.1705 128.5900 129.3199 129.8150 130.2249 130.3121 130.9118 131.0105 131.2015 131.3858 131.4267 131.7330 131.8072 132.0172 132.3789 132.5641 132.6637 132.8578 133.0363 133.1690 134.0471 134.6233 134.8487 136.5541 136.6480 136.6858 136.7993 137.0603 137.3257 137.4639 137.5065 138.2906 138.3499 138.4816 138.5267 138.6106 138.7862 138.8791 139.0557 139.1127 139.2501 139.4389 139.5901 139.6194 139.6729 139.8876 140.1257 141.3970 141.7527 141.9422 142.3674 142.7806 142.8389 143.1081 143.2460 143.6988 143.7722 144.0274 144.4510 145.0615 145.1931 145.6072 145.7603 146.1527 146.2123 146.5604 146.6608 146.9081 146.9963 147.0476 147.1114 147.3233 147.4124 147.5226 147.6614 147.7108 147.8556 147.9784 148.0813 148.2977 148.5106 148.5281 149.1455 149.5663 149.8691 150.9798 151.2373 151.3603 151.6728 151.8705 152.1677 152.3178 152.8274 152.9849 153.0148 153.1729 153.2742 153.3324 153.3474 154.4582 154.5378 154.8722 155.0741 155.0941 155.1729 155.5311 155.7804 155.8778 156.4242 156.5576 156.9376 157.1252 157.6566 159.1051 159.4269 159.7540 160.2111 160.8889 161.5153 162.1156 162.3702 162.7721 163.1474 163.5114 163.6376 165.9743 166.7130 166.9432 167.2455 167.2693 167.8828 168.2676 169.6658 170.7125 170.8881 171.2936 171.6460 171.9644 172.0857 174.6370 175.1145 178.0084 178.5115 179.0789 180.1276 180.6998 181.9648 182.4760 182.7698 183.3059 183.7865 183.8540 183.9518 184.0694 184.2978 186.0060 186.1468 186.2390 186.6633 186.8612 187.0530 187.1805 187.9680 188.4327 188.5184 188.7170 188.8796 189.2529 190.1600 190.3022 190.4193 190.6212 190.8586 191.0103 191.3453 191.6674 191.7081 194.1671 195.2345 196.0666 196.9195 197.0945 197.8097 198.0897 198.5760 199.1721 200.1081 200.5352 202.1619 202.5769 203.6904 204.5183 216.2327 216.5869 229.1697 230.1710 230.9921 231.3032 246.3726 246.4980 246.7834 247.3487 248.5027 258.7801 258.8779 259.1121 264.4752 443.2082 443.5028 519.6178 523.9961 559.7361 615.0607 617.3790 627.8943 629.6377 631.1263 631.4276 634.2400 634.8540 636.7270 636.9531 642.0988 642.1800 642.3272 642.7953 653.8757 654.2847 1199.9229 1200.0058 1200.9139 1201.9419 1206.7863 1207.6712</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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.041196 -0.449305 -0.437168 0.763650 0.724989 -0.321434 -0.351215 -0.346498 -0.343456 -0.332266 -0.338904 0.035111 0.047040 0.248387 0.251836 -0.139892 -0.153481 -0.179979 -0.147775 -0.193127 -0.180757 -0.157079 -0.185203 -0.117516 -0.114979 -0.103478 -0.110731 0.136954 0.156331 0.157513 0.137881 0.150873 0.154275 0.133465 0.166643 0.112325 0.131334 0.128251 0.130972 0.131430 0.110888 0.104467 0.125049 0.127961 0.119208 0.124667 0.133939</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">16.0412 16.4493 16.4372 14.2363 14.2750 8.3214 8.3512 8.3465 8.3435 8.3323 8.3389 5.9649 5.9530 5.7516 5.7482 6.1399 6.1535 6.1800 6.1478 6.1931 6.1808 6.1571 6.1852 6.1175 6.1150 6.1035 6.1107 0.8630 0.8437 0.8425 0.8621 0.8491 0.8457 0.8665 0.8334 0.8877 0.8687 0.8717 0.8690 0.8686 0.8891 0.8955 0.8750 0.8720 0.8808 0.8753 0.8661</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">16.0000 16.0000 16.0000 15.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="47">-0.0412 -0.4493 -0.4372 0.7637 0.7250 -0.3214 -0.3512 -0.3465 -0.3435 -0.3323 -0.3389 0.0351 0.0470 0.2484 0.2518 -0.1399 -0.1535 -0.1800 -0.1478 -0.1931 -0.1808 -0.1571 -0.1852 -0.1175 -0.1150 -0.1035 -0.1107 0.1370 0.1563 0.1575 0.1379 0.1509 0.1543 0.1335 0.1666 0.1123 0.1313 0.1283 0.1310 0.1314 0.1109 0.1045 0.1250 0.1280 0.1192 0.1247 0.1339</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">2.3665 1.9847 2.0195 5.4859 5.5180 2.1493 2.1110 2.1035 2.0849 2.0968 2.0513 3.7772 3.7292 3.7445 3.7287 3.9690 3.9295 3.9797 4.0053 4.0086 4.0117 3.9322 4.0263 3.8386 3.8318 3.8379 3.8172 1.0102 0.9896 0.9897 1.0149 1.0022 1.0018 1.0235 0.9850 0.9998 0.9907 0.9853 0.9892 0.9899 1.0009 1.0018 0.9909 0.9890 1.0056 0.9848 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">2.3665 1.9847 2.0195 5.4859 5.5180 2.1493 2.1110 2.1035 2.0849 2.0968 2.0513 3.7772 3.7292 3.7445 3.7287 3.9690 3.9295 3.9797 4.0053 4.0086 4.0117 3.9322 4.0263 3.8386 3.8318 3.8379 3.8172 1.0102 0.9896 0.9897 1.0149 1.0022 1.0018 1.0235 0.9850 0.9998 0.9907 0.9853 0.9892 0.9899 1.0009 1.0018 0.9909 0.9890 1.0056 0.9848 0.9901</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">-0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -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="48">1.0416 0.9853 1.8298 1.9213 1.1191 1.2127 1.1856 1.1399 1.1911 1.1488 0.9535 0.8232 0.8635 0.8602 0.8683 0.8531 1.3524 1.3328 1.3147 1.3775 1.3840 1.3425 1.3952 1.4082 1.4736 0.9836 1.4487 0.9843 1.4673 0.9790 1.4528 0.9769 0.9878 0.9801 0.9588 0.9701 0.9781 0.9762 0.9745 0.9772 0.9756 0.9737 0.9710 0.9810 0.9756 0.9789 0.9736 0.9756</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 11 0 12 1 3 2 4 3 5 3 7 3 8 4 6 4 9 4 10 5 13 6 14 7 23 8 24 9 25 10 26 11 15 11 17 12 16 12 18 13 19 13 21 14 20 14 22 15 19 15 27 16 20 16 28 17 21 17 29 18 22 18 30 19 31 20 32 21 33 22 34 23 35 23 36 23 37 24 38 24 39 24 40 25 41 25 42 25 43 26 44 26 45 26 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.023436770</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2950.744247009072</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-7.22129 5.46303 -1.75826 10.16028 -8.95954 1.20074 -3.25192 2.75598 -0.49594</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.18614</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.55673</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
