<?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">4.2.1</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 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">S O O O O O O O N N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="45">1 2 2 2 2 2 2 2 3 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.48816"
                        y3="0.744978"
                        z3="-1.087475"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.626019"
                        y3="-0.470383"
                        z3="-0.682853"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.830347"
                        y3="0.381187"
                        z3="-2.444465"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.070817"
                        y3="1.930616"
                        z3="-0.488083"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.229762"
                        y3="2.507178"
                        z3="-0.057854"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.249365"
                        y3="-1.064182"
                        z3="-1.694403"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.288328"
                        y3="1.237905"
                        z3="2.834406"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.248939"
                        y3="1.214688"
                        z3="1.914293"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.183131"
                        y3="1.259674"
                        z3="-0.239244"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.358426"
                        y3="0.328468"
                        z3="-0.902315"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.84094"
                        y3="1.017166"
                        z3="-1.003645"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.347561"
                        y3="-0.605945"
                        z3="-1.108291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.800413"
                        y3="-0.642823"
                        z3="-0.032321"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.408176"
                        y3="-0.007168"
                        z3="-0.699996"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.808535"
                        y3="-0.491913"
                        z3="1.355556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.848016"
                        y3="1.502296"
                        z3="-0.357263"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.052635"
                        y3="0.00987"
                        z3="-1.238906"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.819631"
                        y3="-1.826776"
                        z3="-1.135632"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.146419"
                        y3="-1.845461"
                        z3="-0.626849"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.297386"
                        y3="-2.131206"
                        z3="-1.084758"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.171042"
                        y3="2.180755"
                        z3="0.280793"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.172155"
                        y3="-1.577967"
                        z3="2.138564"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.488915"
                        y3="-2.925728"
                        z3="0.172063"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.502169"
                        y3="-2.79104"
                        z3="1.549693"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.355763"
                        y3="0.754942"
                        z3="2.041942"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.557998"
                        y3="-3.565463"
                        z3="-1.520535"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.957665"
                        y3="2.400596"
                        z3="3.604787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.538428"
                        y3="1.860155"
                        z3="-0.511587"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.433752"
                        y3="-1.923803"
                        z3="-2.152618"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.254164"
                        y3="-2.499149"
                        z3="-0.486329"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.159601"
                        y3="-1.949416"
                        z3="-1.701563"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.836478"
                        y3="-1.440792"
                        z3="-1.737025"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.670554"
                        y3="-1.978781"
                        z3="-0.069741"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.672452"
                        y3="3.107073"
                        z3="0.547958"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.645675"
                        y3="1.770702"
                        z3="1.168438"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.92402"
                        y3="2.395531"
                        z3="-0.472971"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.184613"
                        y3="-1.486687"
                        z3="3.216092"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.752697"
                        y3="-3.866696"
                        z3="-0.289383"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.772857"
                        y3="-3.630123"
                        z3="2.175252"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.065248"
                        y3="-4.279894"
                        z3="-0.859627"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.199015"
                        y3="-3.74843"
                        z3="-2.534423"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.624752"
                        y3="-3.785112"
                        z3="-1.50546"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.697752"
                        y3="3.238143"
                        z3="2.958996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.136847"
                        y3="2.197179"
                        z3="4.290822"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.85148"
                        y3="2.644019"
                        z3="4.170036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C15H18N4O7S">
                  <atomArray count="15 18 4 7 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2480999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8,17H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,21,27,20,24,23,22,19,18,15,13,25,17,14,16,12,11,9,10,8,6,5,3,4,7,2,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:45nSOO1O1O1O1OO1NNNN2C3C3C3C3C3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s10;s1;s2s9s12;s13;s5s9s10;s6s10s11;s2;s13;s18;s9;s15;s19;s22s23;s7s8s15;s20;s7;s11;s18;s18;s19;s20;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:-2.4882,.745,-1.0875;4.626,-.4704,-.6829;-2.8303,.3812,-2.4445;-3.0708,1.9306,-.4881;1.2298,2.5072,-.0579;-.2494,-1.0642,-1.6944;-3.2883,1.2379,2.8344;-1.2489,1.2147,1.9143;3.1831,1.2597,-.2392;1.3584,.3285,-.9023;-.8409,1.0172,-1.0036;2.3476,-.6059,-1.1083;-2.8004,-.6428,-.0323;3.4082,-.0072,-.7;-2.8085,-.4919,1.3556;1.848,1.5023,-.3573;.0526,.0099,-1.2389;4.8196,-1.8268,-1.1356;-3.1464,-1.8455,-.6268;6.2974,-2.1312,-1.0848;4.171,2.1808,.2808;-3.1722,-1.578,2.1386;-3.4889,-2.9257,.1721;-3.5022,-2.791,1.5497;-2.3558,.7549,2.0419;6.558,-3.5655,-1.5205;-2.9577,2.4006,3.6048;-.5384,1.8602,-.5116;4.4338,-1.9238,-2.1526;4.2542,-2.4991,-.4863;-3.1596,-1.9494,-1.7016;6.8365,-1.4408,-1.737;6.6706,-1.9788,-.0697;3.6725,3.1071,.548;4.6457,1.7707,1.1684;4.924,2.3955,-.473;-3.1846,-1.4867,3.2161;-3.7527,-3.8667,-.2894;-3.7729,-3.6301,2.1753;6.0652,-4.2799,-.8596;6.199,-3.7484,-2.5344;7.6248,-3.7851,-1.5055;-2.6978,3.2381,2.959;-2.1368,2.1972,4.2908;-3.8515,2.644,4.17;</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">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1523</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">208</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2830.6543802696 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">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">LIBINT</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">6.040e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.368 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">0.272 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.643 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="-2.48815968"
                                 y3="0.74497801"
                                 z3="-1.087475">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.6260191"
                                 y3="-0.47038312"
                                 z3="-0.68285296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.83034672"
                                 y3="0.38118691"
                                 z3="-2.44446539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.07081738"
                                 y3="1.9306164"
                                 z3="-0.48808292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.22976236"
                                 y3="2.50717815"
                                 z3="-0.05785427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.24936526"
                                 y3="-1.0641816"
                                 z3="-1.69440264">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.28832755"
                                 y3="1.23790483"
                                 z3="2.83440566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.24893902"
                                 y3="1.21468816"
                                 z3="1.91429265">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="3.18313141"
                                 y3="1.25967406"
                                 z3="-0.23924402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.35842551"
                                 y3="0.32846844"
                                 z3="-0.90231487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.84094041"
                                 y3="1.01716578"
                                 z3="-1.00364492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="2.34756065"
                                 y3="-0.6059445"
                                 z3="-1.10829127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.80041312"
                                 y3="-0.64282323"
                                 z3="-0.03232075">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.40817631"
                                 y3="-0.00716832"
                                 z3="-0.69999555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.80853454"
                                 y3="-0.4919133"
                                 z3="1.35555609">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.84801633"
                                 y3="1.50229638"
                                 z3="-0.35726339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.05263528"
                                 y3="0.00986997"
                                 z3="-1.23890556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.81963149"
                                 y3="-1.82677641"
                                 z3="-1.13563234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.14641859"
                                 y3="-1.84546092"
                                 z3="-0.62684939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.29738593"
                                 y3="-2.13120605"
                                 z3="-1.08475776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.17104154"
                                 y3="2.1807549"
                                 z3="0.28079293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.1721545"
                                 y3="-1.57796683"
                                 z3="2.13856366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.48891536"
                                 y3="-2.92572825"
                                 z3="0.1720626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.50216899"
                                 y3="-2.79104039"
                                 z3="1.54969255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.35576298"
                                 y3="0.75494199"
                                 z3="2.04194209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.55799768"
                                 y3="-3.56546315"
                                 z3="-1.52053495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.9576646"
                                 y3="2.40059622"
                                 z3="3.60478665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.5384284"
                                 y3="1.86015515"
                                 z3="-0.51158733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.4337524"
                                 y3="-1.92380285"
                                 z3="-2.15261827">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.25416395"
                                 y3="-2.49914908"
                                 z3="-0.48632943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.15960145"
                                 y3="-1.94941616"
                                 z3="-1.70156255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.83647778"
                                 y3="-1.44079203"
                                 z3="-1.73702487">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.6705539"
                                 y3="-1.9787815"
                                 z3="-0.06974114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.67245185"
                                 y3="3.10707332"
                                 z3="0.54795846">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.64567526"
                                 y3="1.77070233"
                                 z3="1.16843819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.92401996"
                                 y3="2.39553059"
                                 z3="-0.47297056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.18461263"
                                 y3="-1.48668661"
                                 z3="3.21609169">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.75269732"
                                 y3="-3.86669613"
                                 z3="-0.28938348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.77285666"
                                 y3="-3.63012318"
                                 z3="2.17525193">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.0652484"
                                 y3="-4.27989402"
                                 z3="-0.85962691">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.1990145"
                                 y3="-3.74843049"
                                 z3="-2.53442336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.62475187"
                                 y3="-3.78511204"
                                 z3="-1.50546024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.69775221"
                                 y3="3.2381428"
                                 z3="2.95899582">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.1368466"
                                 y3="2.19717939"
                                 z3="4.29082168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.85147982"
                                 y3="2.64401891"
                                 z3="4.17003621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a27 a45" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                        </bondArray>
                        <formula concise="C15H18N4O7S">
                           <atomArray count="15 18 4 7 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">380.2480999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8,17H,4,9H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,21,27,20,24,23,22,19,18,15,13,25,17,14,16,12,11,9,10,8,6,5,3,4,7,2,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:45nSOO1O1O1O1OO1NNNN2C3C3C3C3C3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s10;s1;s2s9s12;s13;s5s9s10;s6s10s11;s2;s13;s18;s9;s15;s19;s22s23;s7s8s15;s20;s7;s11;s18;s18;s19;s20;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:-2.4882,.745,-1.0875;4.626,-.4704,-.6829;-2.8303,.3812,-2.4445;-3.0708,1.9306,-.4881;1.2298,2.5072,-.0579;-.2494,-1.0642,-1.6944;-3.2883,1.2379,2.8344;-1.2489,1.2147,1.9143;3.1831,1.2597,-.2392;1.3584,.3285,-.9023;-.8409,1.0172,-1.0036;2.3476,-.6059,-1.1083;-2.8004,-.6428,-.0323;3.4082,-.0072,-.7;-2.8085,-.4919,1.3556;1.848,1.5023,-.3573;.0526,.0099,-1.2389;4.8196,-1.8268,-1.1356;-3.1464,-1.8455,-.6268;6.2974,-2.1312,-1.0848;4.171,2.1808,.2808;-3.1722,-1.578,2.1386;-3.4889,-2.9257,.1721;-3.5022,-2.791,1.5497;-2.3558,.7549,2.0419;6.558,-3.5655,-1.5205;-2.9577,2.4006,3.6048;-.5384,1.8602,-.5116;4.4338,-1.9238,-2.1526;4.2542,-2.4991,-.4863;-3.1596,-1.9494,-1.7016;6.8365,-1.4408,-1.737;6.6706,-1.9788,-.0697;3.6725,3.1071,.548;4.6457,1.7707,1.1684;4.924,2.3955,-.473;-3.1846,-1.4867,3.2161;-3.7527,-3.8667,-.2894;-3.7729,-3.6301,2.1753;6.0652,-4.2799,-.8596;6.199,-3.7484,-2.5344;7.6248,-3.7851,-1.5055;-2.6978,3.2381,2.959;-2.1368,2.1972,4.2908;-3.8515,2.644,4.17;</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="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</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 8</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="-2.48816"
                        y3="0.744978"
                        z3="-1.087475"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.626019"
                        y3="-0.470383"
                        z3="-0.682853"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.830347"
                        y3="0.381187"
                        z3="-2.444465"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.070817"
                        y3="1.930616"
                        z3="-0.488083"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.229762"
                        y3="2.507178"
                        z3="-0.057854"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.249365"
                        y3="-1.064182"
                        z3="-1.694403"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.288328"
                        y3="1.237905"
                        z3="2.834406"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.248939"
                        y3="1.214688"
                        z3="1.914293"/>
                  <atom elementType="N"
                        id="a9"
                        x3="3.183131"
                        y3="1.259674"
                        z3="-0.239244"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.358426"
                        y3="0.328468"
                        z3="-0.902315"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.84094"
                        y3="1.017166"
                        z3="-1.003645"/>
                  <atom elementType="N"
                        id="a12"
                        x3="2.347561"
                        y3="-0.605945"
                        z3="-1.108291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.800413"
                        y3="-0.642823"
                        z3="-0.032321"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.408176"
                        y3="-0.007168"
                        z3="-0.699996"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.808535"
                        y3="-0.491913"
                        z3="1.355556"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.848016"
                        y3="1.502296"
                        z3="-0.357263"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.052635"
                        y3="0.00987"
                        z3="-1.238906"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.819631"
                        y3="-1.826776"
                        z3="-1.135632"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.146419"
                        y3="-1.845461"
                        z3="-0.626849"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.297386"
                        y3="-2.131206"
                        z3="-1.084758"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.171042"
                        y3="2.180755"
                        z3="0.280793"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.172155"
                        y3="-1.577967"
                        z3="2.138564"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.488915"
                        y3="-2.925728"
                        z3="0.172063"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.502169"
                        y3="-2.79104"
                        z3="1.549693"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.355763"
                        y3="0.754942"
                        z3="2.041942"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.557998"
                        y3="-3.565463"
                        z3="-1.520535"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.957665"
                        y3="2.400596"
                        z3="3.604787"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.538428"
                        y3="1.860155"
                        z3="-0.511587"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.433752"
                        y3="-1.923803"
                        z3="-2.152618"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.254164"
                        y3="-2.499149"
                        z3="-0.486329"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.159601"
                        y3="-1.949416"
                        z3="-1.701563"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.836478"
                        y3="-1.440792"
                        z3="-1.737025"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.670554"
                        y3="-1.978781"
                        z3="-0.069741"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.672452"
                        y3="3.107073"
                        z3="0.547958"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.645675"
                        y3="1.770702"
                        z3="1.168438"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.92402"
                        y3="2.395531"
                        z3="-0.472971"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.184613"
                        y3="-1.486687"
                        z3="3.216092"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.752697"
                        y3="-3.866696"
                        z3="-0.289383"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.772857"
                        y3="-3.630123"
                        z3="2.175252"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.065248"
                        y3="-4.279894"
                        z3="-0.859627"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.199015"
                        y3="-3.74843"
                        z3="-2.534423"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.624752"
                        y3="-3.785112"
                        z3="-1.50546"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.697752"
                        y3="3.238143"
                        z3="2.958996"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.136847"
                        y3="2.197179"
                        z3="4.290822"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.85148"
                        y3="2.644019"
                        z3="4.170036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
               </bondArray>
               <formula concise="C15H18N4O7S">
                  <atomArray count="15 18 4 7 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">380.2480999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8,17H,4,9H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,21,27,20,24,23,22,19,18,15,13,25,17,14,16,12,11,9,10,8,6,5,3,4,7,2,1/E:(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1,24.1/rA:45nSOO1O1O1O1OO1NNNN2C3C3C3C3C3CC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;;s1;s10;s1;s2s9s12;s13;s5s9s10;s6s10s11;s2;s13;s18;s9;s15;s19;s22s23;s7s8s15;s20;s7;s11;s18;s18;s19;s20;s20;s21;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:-2.4882,.745,-1.0875;4.626,-.4704,-.6829;-2.8303,.3812,-2.4445;-3.0708,1.9306,-.4881;1.2298,2.5072,-.0579;-.2494,-1.0642,-1.6944;-3.2883,1.2379,2.8344;-1.2489,1.2147,1.9143;3.1831,1.2597,-.2392;1.3584,.3285,-.9023;-.8409,1.0172,-1.0036;2.3476,-.6059,-1.1083;-2.8004,-.6428,-.0323;3.4082,-.0072,-.7;-2.8085,-.4919,1.3556;1.848,1.5023,-.3573;.0526,.0099,-1.2389;4.8196,-1.8268,-1.1356;-3.1464,-1.8455,-.6268;6.2974,-2.1312,-1.0848;4.171,2.1808,.2808;-3.1722,-1.578,2.1386;-3.4889,-2.9257,.1721;-3.5022,-2.791,1.5497;-2.3558,.7549,2.0419;6.558,-3.5655,-1.5205;-2.9577,2.4006,3.6048;-.5384,1.8602,-.5116;4.4338,-1.9238,-2.1526;4.2542,-2.4991,-.4863;-3.1596,-1.9494,-1.7016;6.8365,-1.4408,-1.737;6.6706,-1.9788,-.0697;3.6725,3.1071,.548;4.6457,1.7707,1.1684;4.924,2.3955,-.473;-3.1846,-1.4867,3.2161;-3.7527,-3.8667,-.2894;-3.7729,-3.6301,2.1753;6.0652,-4.2799,-.8596;6.199,-3.7484,-2.5344;7.6248,-3.7851,-1.5055;-2.6978,3.2381,2.959;-2.1368,2.1972,4.2908;-3.8515,2.644,4.17;</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">1.0000</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">GEPOL SES</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 O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">2.4900 1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1830</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2512.9708</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1319.6036</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! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1726.39896778</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2830.65438027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4557.05334805</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7995.12263069</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3438.06928264</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05750313</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3446.58161517</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1720.18264739</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00361376</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">103.999955873883</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">103.999955873883</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">207.999911747766</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-141.511420727179</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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101.8877 102.1222 102.3017 102.5213 102.7650 103.0501 103.1294 103.2599 103.3735 103.7479 104.0333 104.2716 104.3558 104.4396 104.7111 105.1201 105.3187 105.4475 105.5323 105.9672 106.0313 106.1199 106.1771 106.3254 106.3702 106.6903 106.9810 107.1090 107.2206 107.2904 107.5308 107.6172 107.9389 108.1073 108.2158 108.3475 108.6044 108.7969 109.0064 109.2982 109.4267 109.5842 109.6971 109.9090 110.0939 110.1895 110.5139 110.6283 111.3941 111.5997 111.8482 111.8669 112.1132 112.1972 112.2551 112.4535 112.6224 112.8456 112.8887 113.1349 113.4295 113.4651 113.6862 113.8291 113.9237 114.1037 114.2398 114.2539 114.4070 114.7946 115.0503 115.4392 115.5373 115.6114 116.0007 116.1783 116.3753 116.7874 116.8317 116.9508 117.2245 117.3416 117.7422 117.8183 118.1495 118.1916 118.4055 118.5300 118.6149 118.6511 118.9432 119.0329 119.0823 119.3059 119.5330 119.6568 120.0296 120.1294 120.1953 120.2947 120.7911 121.0859 121.2867 121.4237 121.6076 122.2733 122.5787 122.9116 123.1736 123.6064 123.6677 124.0651 124.3011 124.4739 124.9888 125.4512 125.8117 125.9250 126.1315 126.4408 126.8799 127.1395 127.2107 127.5426 127.5925 128.2764 128.4471 128.7440 128.7958 128.9385 129.1995 129.5851 129.6771 129.8349 130.3171 130.6703 130.7454 131.0713 131.3994 131.5656 131.9780 132.1967 132.3022 132.4413 132.7826 133.0250 133.3956 133.5255 133.7052 134.2292 134.5017 134.9395 135.1924 135.3649 135.5155 135.8132 136.0080 136.4097 136.6830 136.9929 137.0223 137.2661 137.5992 137.7359 137.9378 138.4714 138.6398 138.7265 138.9728 139.6089 139.6492 140.1547 140.6863 141.1221 141.1693 141.4243 141.6707 141.7262 141.7928 141.9552 142.0929 142.2504 142.2878 142.5383 142.6892 142.8262 143.0371 143.2425 143.5180 143.6174 143.8965 144.0137 144.1096 144.2429 144.3134 144.5542 144.7731 144.7921 144.9326 145.4758 145.5744 145.8701 146.0669 146.1634 146.2432 146.4444 146.4760 146.7562 146.9405 147.3617 147.4003 147.6480 147.7898 148.1637 148.2178 148.5094 148.6300 148.6797 148.7560 149.1061 149.2187 149.2984 149.5113 149.6345 149.9324 150.1098 150.2246 150.4048 150.5690 151.0133 151.6066 151.6829 152.0516 152.3314 152.4892 152.5172 152.6407 153.3213 153.3997 153.4664 153.5972 153.7996 153.9334 154.0439 154.2342 154.5363 154.5800 154.8267 154.8504 154.9726 155.5108 155.9886 156.3526 156.4665 156.5507 157.3183 157.4966 157.8138 158.2718 158.4046 158.7981 159.0172 159.3236 160.0083 160.8637 160.9255 161.3110 162.0544 162.8876 163.3749 163.8961 164.0162 164.7481 166.0526 166.2782 167.1245 167.3596 168.2853 168.8607 169.2212 169.3916 170.2374 170.7436 171.4669 172.1877 172.3997 173.3151 173.9037 174.2547 175.0312 176.2072 176.5402 176.9010 177.1740 177.6058 178.1292 178.4470 178.7525 179.2867 180.1256 180.7325 181.5157 182.5497 184.5211 184.7077 185.4935 185.7080 185.9438 186.3122 186.4861 187.1951 187.4833 187.8668 188.0584 188.0993 188.2514 189.5864 190.8650 190.9039 190.9551 191.4325 191.5757 192.4057 193.2701 194.3526 194.5615 196.3250 196.5997 197.6299 198.9005 199.2387 202.0499 203.4318 203.9979 205.7168 206.0248 206.5525 213.6734 216.1657 260.1205 263.5943 275.7881 613.8561 617.6661 632.1507 634.1149 635.2941 635.9050 637.1122 640.9511 641.7840 643.0143 645.5994 646.1008 646.2310 647.8860 651.1404 656.2874 881.1600 891.6819 899.4478 904.8089 1193.0045 1197.7867 1198.5794 1200.4203 1200.7510 1206.6621 1211.6265</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="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">S O O O O O O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="45">0.889325 -0.305024 -0.500166 -0.512937 -0.508652 -0.439195 -0.272523 -0.438116 -0.117990 0.051684 -0.201503 -0.383530 -0.127469 0.429797 0.070369 0.413216 0.353327 0.026789 -0.013604 -0.078262 -0.161580 -0.187904 -0.164684 -0.104822 0.453683 -0.279808 -0.122361 0.219400 0.103947 0.106533 0.149626 0.070881 0.069282 0.113884 0.131613 0.132204 0.151098 0.170528 0.169989 0.085911 0.084832 0.095536 0.119315 0.122932 0.134432</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">S O O O O O O O N N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="45">15.1107 8.3050 8.5002 8.5129 8.5087 8.4392 8.2725 8.4381 7.1180 6.9483 7.2015 7.3835 6.1275 5.5702 5.9296 5.5868 5.6467 5.9732 6.0136 6.0783 6.1616 6.1879 6.1647 6.1048 5.5463 6.2798 6.1224 0.7806 0.8961 0.8935 0.8504 0.9291 0.9307 0.8861 0.8684 0.8678 0.8489 0.8295 0.8300 0.9141 0.9152 0.9045 0.8807 0.8771 0.8656</array>
                     <array dataType="xsd:double" dictRef="o:za" size="45">16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="45">0.8893 -0.3050 -0.5002 -0.5129 -0.5087 -0.4392 -0.2725 -0.4381 -0.1180 0.0517 -0.2015 -0.3835 -0.1275 0.4298 0.0704 0.4132 0.3533 0.0268 -0.0136 -0.0783 -0.1616 -0.1879 -0.1647 -0.1048 0.4537 -0.2798 -0.1224 0.2194 0.1039 0.1065 0.1496 0.0709 0.0693 0.1139 0.1316 0.1322 0.1511 0.1705 0.1700 0.0859 0.0848 0.0955 0.1193 0.1229 0.1344</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">5.7979 2.1467 1.9998 1.9746 2.0023 2.0802 2.1436 2.0530 3.3336 3.1650 3.1360 2.7920 3.7752 4.1362 3.6991 4.2575 4.4342 3.8219 3.8432 3.9053 3.8596 4.0262 3.9522 3.8950 4.0862 3.9520 3.8506 1.0438 0.9990 0.9996 1.0200 1.0095 1.0101 1.0129 0.9908 0.9907 1.0075 0.9859 0.9852 1.0006 1.0009 1.0028 0.9943 0.9926 0.9936</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">5.7979 2.1467 1.9998 1.9746 2.0023 2.0802 2.1436 2.0530 3.3336 3.1650 3.1360 2.7920 3.7752 4.1362 3.6991 4.2575 4.4342 3.8219 3.8432 3.9053 3.8596 4.0262 3.9522 3.8950 4.0862 3.9520 3.8506 1.0438 0.9990 0.9996 1.0200 1.0095 1.0101 1.0129 0.9908 0.9907 1.0075 0.9859 0.9852 1.0006 1.0009 1.0028 0.9943 0.9926 0.9936</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="45">-0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -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="46">1.8679 1.8331 0.9845 0.9212 1.2246 0.8425 1.7993 1.9658 1.2378 0.8613 1.9064 1.1514 1.2156 0.8953 0.8704 1.1407 1.0838 1.1765 0.8947 1.6663 1.3146 1.3689 1.4425 0.8852 0.9669 0.9810 0.9788 1.4050 0.9692 0.9404 0.9973 0.9973 0.9724 0.9752 0.9758 1.4152 0.9740 1.4217 0.9780 0.9762 0.9908 0.9907 0.9938 0.9783 0.9789 0.9776</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="46">0 2 0 3 0 10 0 12 1 13 1 17 4 15 5 16 6 24 6 26 7 24 8 13 8 15 8 20 9 11 9 15 9 16 10 16 10 27 11 13 12 14 12 18 14 21 14 24 17 19 17 28 17 29 18 22 18 30 19 25 19 31 19 32 20 33 20 34 20 35 21 23 21 36 22 23 22 37 23 38 25 39 25 40 25 41 26 42 26 43 26 44</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.022372082</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1726.421339863040</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">30.47615 -27.42608 3.05007 -12.41459 10.91619 -1.49840 7.13495 -4.28189 2.85306</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.43712</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.27827</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
