<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">S F F F O O O O O O N N N N N 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</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="43">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.068941"
                        y3="2.37396"
                        z3="-1.287261"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.718745"
                        y3="-1.956403"
                        z3="1.554975"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.893033"
                        y3="-1.819962"
                        z3="3.546824"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.329139"
                        y3="-1.377029"
                        z3="1.827399"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.398011"
                        y3="0.804189"
                        z3="1.185787"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.326786"
                        y3="2.854085"
                        z3="-2.624514"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.576168"
                        y3="3.287544"
                        z3="-0.272883"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.062131"
                        y3="-0.167219"
                        z3="-2.790669"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.46409"
                        y3="0.96157"
                        z3="1.383805"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.458412"
                        y3="-3.247414"
                        z3="-0.313109"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.061941"
                        y3="1.159788"
                        z3="-1.329578"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.604461"
                        y3="1.728536"
                        z3="-1.464422"/>
                  <atom elementType="N"
                        id="a13"
                        x3="0.867764"
                        y3="-0.937565"
                        z3="-1.908093"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.177115"
                        y3="0.049318"
                        z3="-0.264249"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.666033"
                        y3="-2.090363"
                        z3="-1.122804"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.553738"
                        y3="1.564342"
                        z3="-0.696524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.557333"
                        y3="0.864304"
                        z3="0.512725"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.766881"
                        y3="0.292469"
                        z3="0.895873"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.317099"
                        y3="0.204877"
                        z3="2.458125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.873636"
                        y3="0.471764"
                        z3="0.086278"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.112641"
                        y3="0.015823"
                        z3="-2.059427"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.755881"
                        y3="1.199508"
                        z3="-1.088203"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.89906"
                        y3="-1.247848"
                        z3="2.339315"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.951934"
                        y3="-0.981891"
                        z3="-1.058869"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.214421"
                        y3="-0.039768"
                        z3="0.560426"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.704563"
                        y3="-2.163267"
                        z3="-0.302587"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.044247"
                        y3="-1.148322"
                        z3="0.585901"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.578345"
                        y3="2.079576"
                        z3="1.395475"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.114353"
                        y3="-4.317483"
                        z3="-1.188738"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.845556"
                        y3="1.19163"
                        z3="-0.660774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.872219"
                        y3="-0.284498"
                        z3="1.803808"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.549443"
                        y3="0.745998"
                        z3="3.012855"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.245894"
                        y3="0.281311"
                        z3="3.027275"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.823819"
                        y3="0.038547"
                        z3="0.366669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.606035"
                        y3="1.354587"
                        z3="-1.739911"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.734427"
                        y3="-1.766157"
                        z3="-2.474146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.890095"
                        y3="-1.223202"
                        z3="1.253889"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.965503"
                        y3="2.752468"
                        z3="2.156413"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.562696"
                        y3="1.786307"
                        z3="1.664848"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.567222"
                        y3="2.598193"
                        z3="0.436238"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.12698"
                        y3="-4.721198"
                        z3="-0.963759"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.147247"
                        y3="-4.012028"
                        z3="-2.234864"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.862735"
                        y3="-5.087255"
                        z3="-1.018287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C14H14F3N5O6S">
                  <atomArray count="14 14 3 5 6 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.2399095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6,21-22H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,18,22,27,19,17,25,26,16,24,21,23,2,3,4,12,14,15,13,11,8,6,7,9,10,5,1/E:(1,2)(9,10)(15,16,17)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:43nSFFFOO1O1O1OONN2NN2N2C3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;s1;;;;;s1s12;s5s16;s17;s5;s18;s8s11s13;s12s20;s2s3s4s19;s13s14s15;s9s14;s10s15;s25s26;s9;s10;s11;s18;s19;s19;s20;s22;s13;s27;s28;s28;s28;s29;s29;s29;/rC:-1.0689,2.374,-1.2873;-1.7187,-1.9564,1.555;-.893,-1.82,3.5468;.3291,-1.377,1.8274;-1.398,.8042,1.1858;-1.3268,2.8541,-2.6245;-.5762,3.2875,-.2729;-1.0621,-.1672,-2.7907;3.4641,.9616,1.3838;4.4584,-3.2474,-.3131;.0619,1.1598,-1.3296;-3.6045,1.7285,-1.4644;.8678,-.9376,-1.9081;2.1771,.0493,-.2642;2.666,-2.0904,-1.1228;-2.5537,1.5643,-.6965;-2.5573,.8643,.5127;-3.7669,.2925,.8959;-1.3171,.2049,2.4581;-4.8736,.4718,.0863;-.1126,.0158,-2.0594;-4.7559,1.1995,-1.0882;-.8991,-1.2478,2.3393;1.9519,-.9819,-1.0589;3.2144,-.0398,.5604;3.7046,-2.1633,-.3026;4.0442,-1.1483,.5859;2.5783,2.0796,1.3955;4.1144,-4.3175,-1.1887;.8456,1.1916,-.6608;-3.8722,-.2845,1.8038;-.5494,.746,3.0129;-2.2459,.2813,3.0273;-5.8238,.0385,.3667;-5.606,1.3546,-1.7399;.7344,-1.7662,-2.4741;4.8901,-1.2232,1.2539;2.9655,2.7525,2.1564;1.5627,1.7863,1.6648;2.5672,2.5982,.4362;3.127,-4.7212,-.9638;4.1472,-4.012,-2.2349;4.8627,-5.0873,-1.0183;</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">1577</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">224</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1106</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3359.4973567184 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.928e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.436 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">0.202 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.644 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="-1.06894106"
                                 y3="2.37395964"
                                 z3="-1.28726114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.71874451"
                                 y3="-1.95640286"
                                 z3="1.55497498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.8930328"
                                 y3="-1.81996157"
                                 z3="3.54682371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.32913916"
                                 y3="-1.37702906"
                                 z3="1.82739878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.39801126"
                                 y3="0.80418925"
                                 z3="1.18578696">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.32678611"
                                 y3="2.85408459"
                                 z3="-2.62451357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.5761681"
                                 y3="3.28754375"
                                 z3="-0.27288257">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.06213113"
                                 y3="-0.16721866"
                                 z3="-2.79066893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.46409018"
                                 y3="0.96156985"
                                 z3="1.38380455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.45841209"
                                 y3="-3.24741417"
                                 z3="-0.31310921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.06194149"
                                 y3="1.1597878"
                                 z3="-1.32957807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.60446118"
                                 y3="1.72853564"
                                 z3="-1.464422">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="0.86776424"
                                 y3="-0.93756534"
                                 z3="-1.90809291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="2.17711523"
                                 y3="0.04931776"
                                 z3="-0.26424919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a15"
                                 x3="2.66603329"
                                 y3="-2.09036252"
                                 z3="-1.12280419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.55373829"
                                 y3="1.56434166"
                                 z3="-0.69652418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.55733321"
                                 y3="0.86430358"
                                 z3="0.51272515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.76688134"
                                 y3="0.29246889"
                                 z3="0.89587305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.31709852"
                                 y3="0.20487666"
                                 z3="2.45812504">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.87363555"
                                 y3="0.47176423"
                                 z3="0.08627796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.11264082"
                                 y3="0.01582266"
                                 z3="-2.05942693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.75588074"
                                 y3="1.19950805"
                                 z3="-1.08820262">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.89906007"
                                 y3="-1.24784812"
                                 z3="2.33931493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.95193377"
                                 y3="-0.98189126"
                                 z3="-1.05886886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.21442099"
                                 y3="-0.03976787"
                                 z3="0.56042556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.7045627"
                                 y3="-2.16326674"
                                 z3="-0.30258664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.04424693"
                                 y3="-1.14832206"
                                 z3="0.58590066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.57834506"
                                 y3="2.07957638"
                                 z3="1.39547524">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.11435303"
                                 y3="-4.31748275"
                                 z3="-1.18873776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.845556"
                                 y3="1.19162976"
                                 z3="-0.66077431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.87221898"
                                 y3="-0.28449753"
                                 z3="1.80380842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.54944294"
                                 y3="0.74599828"
                                 z3="3.01285503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.24589446"
                                 y3="0.28131106"
                                 z3="3.02727496">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.82381872"
                                 y3="0.03854694"
                                 z3="0.36666855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.60603465"
                                 y3="1.35458663"
                                 z3="-1.73991106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.73442716"
                                 y3="-1.76615747"
                                 z3="-2.47414592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.89009539"
                                 y3="-1.22320165"
                                 z3="1.25388891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.96550279"
                                 y3="2.75246837"
                                 z3="2.15641255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.56269564"
                                 y3="1.78630734"
                                 z3="1.66484815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.56722238"
                                 y3="2.59819298"
                                 z3="0.43623811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.12697971"
                                 y3="-4.72119848"
                                 z3="-0.96375912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.14724741"
                                 y3="-4.01202759"
                                 z3="-2.23486447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.8627346"
                                 y3="-5.08725462"
                                 z3="-1.01828708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a38" order="S"/>
                           <bond atomRefs2="a28 a39" order="S"/>
                           <bond atomRefs2="a28 a40" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a29 a42" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                        </bondArray>
                        <formula concise="C14H14F3N5O6S">
                           <atomArray count="14 14 3 5 6 1" elementType="C H F N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">423.2399095999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6,21-22H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,18,22,27,19,17,25,26,16,24,21,23,2,3,4,12,14,15,13,11,8,6,7,9,10,5,1/E:(1,2)(9,10)(15,16,17)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:43nSFFFOO1O1O1OONN2NN2N2C3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;s1;;;;;s1s12;s5s16;s17;s5;s18;s8s11s13;s12s20;s2s3s4s19;s13s14s15;s9s14;s10s15;s25s26;s9;s10;s11;s18;s19;s19;s20;s22;s13;s27;s28;s28;s28;s29;s29;s29;/rC:-1.0689,2.374,-1.2873;-1.7187,-1.9564,1.555;-.893,-1.82,3.5468;.3291,-1.377,1.8274;-1.398,.8042,1.1858;-1.3268,2.8541,-2.6245;-.5762,3.2875,-.2729;-1.0621,-.1672,-2.7907;3.4641,.9616,1.3838;4.4584,-3.2474,-.3131;.0619,1.1598,-1.3296;-3.6045,1.7285,-1.4644;.8678,-.9376,-1.9081;2.1771,.0493,-.2642;2.666,-2.0904,-1.1228;-2.5537,1.5643,-.6965;-2.5573,.8643,.5127;-3.7669,.2925,.8959;-1.3171,.2049,2.4581;-4.8736,.4718,.0863;-.1126,.0158,-2.0594;-4.7559,1.1995,-1.0882;-.8991,-1.2478,2.3393;1.9519,-.9819,-1.0589;3.2144,-.0398,.5604;3.7046,-2.1633,-.3026;4.0442,-1.1483,.5859;2.5783,2.0796,1.3955;4.1144,-4.3175,-1.1887;.8456,1.1916,-.6608;-3.8722,-.2845,1.8038;-.5494,.746,3.0129;-2.2459,.2813,3.0273;-5.8238,.0385,.3667;-5.606,1.3546,-1.7399;.7344,-1.7662,-2.4741;4.8901,-1.2232,1.2539;2.9655,2.7525,2.1564;1.5627,1.7863,1.6648;2.5672,2.5982,.4362;3.127,-4.7212,-.9638;4.1472,-4.012,-2.2349;4.8627,-5.0873,-1.0183;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.068941"
                        y3="2.37396"
                        z3="-1.287261"/>
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                        id="a2"
                        x3="-1.718745"
                        y3="-1.956403"
                        z3="1.554975"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.893033"
                        y3="-1.819962"
                        z3="3.546824"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.329139"
                        y3="-1.377029"
                        z3="1.827399"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.398011"
                        y3="0.804189"
                        z3="1.185787"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.326786"
                        y3="2.854085"
                        z3="-2.624514"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.576168"
                        y3="3.287544"
                        z3="-0.272883"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.062131"
                        y3="-0.167219"
                        z3="-2.790669"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.46409"
                        y3="0.96157"
                        z3="1.383805"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.458412"
                        y3="-3.247414"
                        z3="-0.313109"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.061941"
                        y3="1.159788"
                        z3="-1.329578"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.604461"
                        y3="1.728536"
                        z3="-1.464422"/>
                  <atom elementType="N"
                        id="a13"
                        x3="0.867764"
                        y3="-0.937565"
                        z3="-1.908093"/>
                  <atom elementType="N"
                        id="a14"
                        x3="2.177115"
                        y3="0.049318"
                        z3="-0.264249"/>
                  <atom elementType="N"
                        id="a15"
                        x3="2.666033"
                        y3="-2.090363"
                        z3="-1.122804"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.553738"
                        y3="1.564342"
                        z3="-0.696524"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.557333"
                        y3="0.864304"
                        z3="0.512725"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.766881"
                        y3="0.292469"
                        z3="0.895873"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.317099"
                        y3="0.204877"
                        z3="2.458125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.873636"
                        y3="0.471764"
                        z3="0.086278"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.112641"
                        y3="0.015823"
                        z3="-2.059427"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.755881"
                        y3="1.199508"
                        z3="-1.088203"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.89906"
                        y3="-1.247848"
                        z3="2.339315"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.951934"
                        y3="-0.981891"
                        z3="-1.058869"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.214421"
                        y3="-0.039768"
                        z3="0.560426"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.704563"
                        y3="-2.163267"
                        z3="-0.302587"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.044247"
                        y3="-1.148322"
                        z3="0.585901"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.578345"
                        y3="2.079576"
                        z3="1.395475"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.114353"
                        y3="-4.317483"
                        z3="-1.188738"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.845556"
                        y3="1.19163"
                        z3="-0.660774"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.872219"
                        y3="-0.284498"
                        z3="1.803808"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.549443"
                        y3="0.745998"
                        z3="3.012855"/>
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                        id="a33"
                        x3="-2.245894"
                        y3="0.281311"
                        z3="3.027275"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.823819"
                        y3="0.038547"
                        z3="0.366669"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.606035"
                        y3="1.354587"
                        z3="-1.739911"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.734427"
                        y3="-1.766157"
                        z3="-2.474146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.890095"
                        y3="-1.223202"
                        z3="1.253889"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.965503"
                        y3="2.752468"
                        z3="2.156413"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.562696"
                        y3="1.786307"
                        z3="1.664848"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.567222"
                        y3="2.598193"
                        z3="0.436238"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.12698"
                        y3="-4.721198"
                        z3="-0.963759"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.147247"
                        y3="-4.012028"
                        z3="-2.234864"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.862735"
                        y3="-5.087255"
                        z3="-1.018287"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
               </bondArray>
               <formula concise="C14H14F3N5O6S">
                  <atomArray count="14 14 3 5 6 1" elementType="C H F N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">423.2399095999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6,21-22H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,18,22,27,19,17,25,26,16,24,21,23,2,3,4,12,14,15,13,11,8,6,7,9,10,5,1/E:(1,2)(9,10)(15,16,17)(19,20)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:43nSFFFOO1O1O1OONN2NN2N2C3C3C3CC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;;;;s1;;;;;s1s12;s5s16;s17;s5;s18;s8s11s13;s12s20;s2s3s4s19;s13s14s15;s9s14;s10s15;s25s26;s9;s10;s11;s18;s19;s19;s20;s22;s13;s27;s28;s28;s28;s29;s29;s29;/rC:-1.0689,2.374,-1.2873;-1.7187,-1.9564,1.555;-.893,-1.82,3.5468;.3291,-1.377,1.8274;-1.398,.8042,1.1858;-1.3268,2.8541,-2.6245;-.5762,3.2875,-.2729;-1.0621,-.1672,-2.7907;3.4641,.9616,1.3838;4.4584,-3.2474,-.3131;.0619,1.1598,-1.3296;-3.6045,1.7285,-1.4644;.8678,-.9376,-1.9081;2.1771,.0493,-.2642;2.666,-2.0904,-1.1228;-2.5537,1.5643,-.6965;-2.5573,.8643,.5127;-3.7669,.2925,.8959;-1.3171,.2049,2.4581;-4.8736,.4718,.0863;-.1126,.0158,-2.0594;-4.7559,1.1995,-1.0882;-.8991,-1.2478,2.3393;1.9519,-.9819,-1.0589;3.2144,-.0398,.5604;3.7046,-2.1633,-.3026;4.0442,-1.1483,.5859;2.5783,2.0796,1.3955;4.1144,-4.3175,-1.1887;.8456,1.1916,-.6608;-3.8722,-.2845,1.8038;-.5494,.746,3.0129;-2.2459,.2813,3.0273;-5.8238,.0385,.3667;-5.606,1.3546,-1.7399;.7344,-1.7662,-2.4741;4.8901,-1.2232,1.2539;2.9655,2.7525,2.1564;1.5627,1.7863,1.6648;2.5672,2.5982,.4362;3.127,-4.7212,-.9638;4.1472,-4.012,-2.2349;4.8627,-5.0873,-1.0183;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">S F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.4900 1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2436</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2562.3359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1389.1270</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1964.99286306</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3359.49735672</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5324.49021978</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9384.66879570</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4060.17857592</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.05648210</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3923.18301951</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1958.19015644</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00347398</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">112.000079458327</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">112.000079458327</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">224.000158916655</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-158.189143694497</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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83.3506 83.4107 83.6884 83.7538 83.7991 83.9010 84.1778 84.2641 84.3729 84.4641 84.5376 84.6634 84.7913 85.1290 85.1530 85.3949 85.5196 85.6226 85.7265 85.8911 86.0145 86.1421 86.2564 86.5078 86.6057 86.7053 86.8017 86.9655 87.1634 87.2196 87.3391 87.4290 87.5927 87.6913 87.9192 88.0728 88.1478 88.2152 88.2913 88.4325 88.6238 88.7523 88.8451 88.9624 89.0801 89.2307 89.3774 89.4887 89.7163 89.9622 90.1554 90.4904 90.5840 90.8034 90.8993 91.1750 91.2110 91.5627 91.8946 92.0905 92.2783 92.4138 92.5208 92.5553 92.6329 92.7188 92.8735 92.9075 93.1253 93.1359 93.3462 93.4109 93.4548 93.7983 94.1559 94.2612 94.4275 94.5279 94.6245 94.7814 94.9393 94.9586 95.2445 95.3634 95.4973 95.7734 95.8396 95.9761 96.0756 96.5083 96.5890 96.9066 97.0107 97.2193 97.2351 97.5469 97.6775 97.7503 97.8890 97.9237 98.0695 98.4262 98.5265 98.6290 98.8769 99.0952 99.5294 99.6735 99.9958 100.2309 100.3211 100.4742 100.6473 100.9843 101.1278 101.2632 101.5194 101.5493 101.8646 102.6009 102.6971 102.9633 103.0433 103.4446 103.7058 104.0035 104.0506 104.3270 104.3934 104.5268 104.6665 104.9949 105.0129 105.4032 105.5773 105.7232 105.7669 105.9312 106.2533 106.5447 106.6025 106.7716 106.9585 107.0368 107.2092 107.2629 107.4188 107.4622 107.7511 107.9751 108.1190 108.2520 108.5027 108.7734 108.9357 109.2063 109.2839 109.4889 109.8963 109.9925 110.1542 110.3340 110.4976 110.8278 111.1354 111.2511 111.3527 111.4763 111.6495 111.8449 112.0040 112.2926 112.5125 112.6552 112.8930 112.9890 113.1455 113.5393 113.8442 114.0709 114.1756 114.2058 114.2984 114.4224 114.7753 114.8773 115.0602 115.1807 115.2611 115.7984 115.8134 116.1446 116.3298 116.5674 116.9328 117.3102 117.5155 117.7193 117.8052 117.9379 118.1580 118.2926 118.4558 118.4937 118.7506 119.1963 119.3213 119.6786 120.0784 120.1778 120.5828 120.8118 121.1095 121.6054 121.9135 122.2849 122.7143 122.9302 123.1410 123.6150 123.8163 123.8965 124.2391 124.5260 124.8581 125.1745 125.3797 125.7021 126.0091 126.1640 126.2134 126.3847 126.7735 126.9507 127.0446 127.8928 128.4179 128.7461 128.9099 129.4448 129.5285 129.7673 130.1664 130.2125 130.6982 130.8746 131.3757 131.7408 131.9438 132.1427 132.7260 132.8859 133.1602 133.4766 133.6807 133.8050 134.2654 134.4981 134.5610 135.5143 135.6618 135.7239 135.8179 136.0003 136.7914 137.1551 137.1896 137.4013 137.6133 138.1844 138.1931 138.7598 138.8225 139.1238 139.6204 139.6992 140.1680 140.3139 140.3860 140.6646 140.7937 140.9974 141.2508 141.4374 141.6572 141.7335 141.7996 142.0691 142.2138 142.2713 142.4141 142.5874 142.6178 142.8345 142.8871 143.1011 143.2842 143.5442 143.6852 143.9674 144.1782 144.4206 144.5153 144.6318 144.7836 144.8657 145.0176 145.9703 146.0780 146.2208 146.3082 146.5287 146.6976 146.8888 147.0088 147.1196 147.5571 147.6515 147.7222 148.0962 148.1595 148.2608 148.6799 148.8944 149.0989 149.2405 149.3150 149.6198 149.9621 150.3227 150.4077 150.7473 151.1259 151.4557 151.8234 152.3946 152.4741 152.6132 152.8661 153.1374 153.2219 153.6220 153.6864 153.9370 154.2787 154.4739 154.9029 155.0620 155.2121 155.5599 155.9941 156.2048 156.4068 156.8971 157.1923 157.7693 158.4600 158.5884 159.4846 160.3015 160.4360 160.6027 161.0524 161.3559 162.4543 163.2509 163.6202 163.8900 164.1225 164.8512 165.0078 165.6703 166.6995 167.4250 167.5924 168.2765 168.2976 168.4075 168.4870 170.4463 170.8614 170.9686 172.7252 173.8341 174.5780 174.8135 176.1985 176.4158 176.7969 177.4669 178.1723 178.4887 179.0191 179.7024 180.3838 181.8282 183.6453 184.8048 184.8826 185.0320 185.1636 185.6645 186.1408 186.8232 187.3362 187.3786 187.7652 187.9020 188.3284 188.4432 188.5022 188.5328 188.6884 188.8586 188.8898 188.9813 189.0293 189.1328 189.1462 189.9990 190.7704 191.0454 191.2635 191.5210 191.5290 191.8299 192.3801 193.0098 193.0789 194.1849 194.6896 194.9534 195.6571 195.8364 196.4841 196.5628 200.9581 201.0780 201.1900 201.8803 202.9848 203.1665 203.3841 205.0735 205.7778 206.5109 207.0452 207.1857 209.9933 210.1337 213.9656 216.3958 227.9139 228.4541 228.6703 232.9459 232.9751 235.0785 238.8171 241.1107 241.5809 244.3688 245.8098 247.2840 249.8944 250.6014 251.4453 260.2778 264.1785 276.1316 617.3009 622.8324 625.5788 630.1762 631.6650 633.4823 635.3055 637.8036 639.8249 641.7403 643.9660 645.5036 646.4484 647.1140 648.1464 888.1227 890.0407 893.0234 895.2522 906.6183 1191.2761 1199.1450 1200.3895 1208.0252 1209.7733 1213.7310 1558.7916 1559.9626 1563.6123</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="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">S F F F O O O O O O N N N N N 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</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="43">0.870650 -0.182837 -0.176287 -0.171557 -0.305086 -0.484842 -0.513640 -0.460078 -0.289653 -0.290323 -0.209588 -0.304741 -0.138508 -0.424166 -0.428339 0.011266 0.281624 -0.122519 -0.059151 -0.134395 0.359954 0.005437 0.506225 0.361308 0.407880 0.417021 -0.321153 -0.104171 -0.115117 0.225237 0.140963 0.152241 0.148002 0.163949 0.151809 0.189358 0.142279 0.137584 0.091509 0.116793 0.112991 0.111655 0.130418</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">S F F F O O O O O O N N N N N 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</array>
                     <array dataType="xsd:double" dictRef="o:na" size="43">15.1293 9.1828 9.1763 9.1716 8.3051 8.4848 8.5136 8.4601 8.2897 8.2903 7.2096 7.3047 7.1385 7.4242 7.4283 5.9887 5.7184 6.1225 6.0592 6.1344 5.6400 5.9946 5.4938 5.6387 5.5921 5.5830 6.3212 6.1042 6.1151 0.7748 0.8590 0.8478 0.8520 0.8361 0.8482 0.8106 0.8577 0.8624 0.9085 0.8832 0.8870 0.8883 0.8696</array>
                     <array dataType="xsd:double" dictRef="o:za" size="43">16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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="43">0.8707 -0.1828 -0.1763 -0.1716 -0.3051 -0.4848 -0.5136 -0.4601 -0.2897 -0.2903 -0.2096 -0.3047 -0.1385 -0.4242 -0.4283 0.0113 0.2816 -0.1225 -0.0592 -0.1344 0.3600 0.0054 0.5062 0.3613 0.4079 0.4170 -0.3212 -0.1042 -0.1151 0.2252 0.1410 0.1522 0.1480 0.1639 0.1518 0.1894 0.1423 0.1376 0.0915 0.1168 0.1130 0.1117 0.1304</array>
                     <array dataType="xsd:double" dictRef="o:va" size="43">5.8210 1.1143 1.1338 1.1186 2.0787 2.0225 1.9737 2.0585 2.1395 2.1319 3.0575 3.0612 3.1713 2.9505 2.9636 3.9689 3.8918 3.8896 3.9061 3.9212 4.4297 4.0029 4.3717 4.2552 3.9982 4.0273 3.9322 3.8474 3.8526 1.0569 1.0138 0.9943 1.0006 0.9873 0.9951 1.0188 1.0174 0.9947 0.9916 0.9957 0.9960 0.9961 0.9935</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="43">5.8210 1.1143 1.1338 1.1186 2.0787 2.0225 1.9737 2.0585 2.1395 2.1319 3.0575 3.0612 3.1713 2.9505 2.9636 3.9689 3.8918 3.8896 3.9061 3.9212 4.4297 4.0029 4.3717 4.2552 3.9982 4.0273 3.9322 3.8474 3.8526 1.0569 1.0138 0.9943 1.0006 0.9873 0.9951 1.0188 1.0174 0.9947 0.9916 0.9957 0.9960 0.9961 0.9935</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="43">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 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="45">1.8991 1.8452 0.9959 0.9063 1.0990 1.1342 1.1118 1.0858 0.9156 1.9709 1.2036 0.8712 1.1984 0.8710 1.1549 0.8711 1.4514 1.4851 1.1442 1.1178 0.9325 1.4278 1.2970 0.1106 1.5097 1.3332 1.3578 1.3154 1.4384 0.9777 0.9848 0.9670 0.9749 1.3991 0.9676 0.9759 1.3928 1.3760 0.9787 0.9834 0.9764 0.9822 0.9788 0.9784 0.9818</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="45">0 5 0 6 0 10 0 15 1 22 2 22 3 22 4 16 4 18 7 20 8 24 8 27 9 25 9 28 10 20 10 29 11 15 11 21 12 20 12 23 12 35 13 23 13 24 13 29 14 23 14 25 15 16 16 17 17 19 17 30 18 22 18 31 18 32 19 21 19 33 21 34 24 26 25 26 26 36 27 37 27 38 27 39 28 40 28 41 28 42</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.025687876</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1965.018550938602</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">9.28338 -9.15551 0.12787 -1.27453 -1.22958 -2.50411 -1.74472 5.35149 3.60677</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.39268</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.16532</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
