<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="57">1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.34835"
                        y3="2.933731"
                        z3="1.40828"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.149758"
                        y3="2.508889"
                        z3="-0.956965"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.11298"
                        y3="-0.76447"
                        z3="1.630683"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.87822"
                        y3="-0.381761"
                        z3="-2.211572"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.426824"
                        y3="1.520343"
                        z3="-1.666876"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.39163"
                        y3="-1.260688"
                        z3="-2.541481"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.961805"
                        y3="-2.137476"
                        z3="1.211229"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.849223"
                        y3="-1.56298"
                        z3="-3.3323"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.328499"
                        y3="0.051136"
                        z3="-1.449445"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.49157"
                        y3="-0.384516"
                        z3="2.938895"/>
                  <atom elementType="N"
                        id="a11"
                        x3="5.278882"
                        y3="-1.784336"
                        z3="-0.159054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.12596"
                        y3="1.055114"
                        z3="1.005653"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.395481"
                        y3="1.090435"
                        z3="0.339061"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.298166"
                        y3="1.511504"
                        z3="1.347417"/>
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                        x3="1.39026"
                        y3="1.206876"
                        z3="-0.48531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.40585"
                        y3="-0.372629"
                        z3="1.4862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.595775"
                        y3="0.431074"
                        z3="1.036593"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.897681"
                        y3="0.229175"
                        z3="-0.792446"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.44831"
                        y3="0.270437"
                        z3="-1.240725"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.813581"
                        y3="0.812502"
                        z3="-0.780901"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.64275"
                        y3="0.036667"
                        z3="-0.0067"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.629201"
                        y3="-1.020281"
                        z3="0.827699"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.789469"
                        y3="-0.529485"
                        z3="-1.516005"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.382267"
                        y3="-0.284496"
                        z3="-0.165725"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.177335"
                        y3="1.362915"
                        z3="2.09396"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.209663"
                        y3="-0.529338"
                        z3="-1.225347"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.994465"
                        y3="0.110029"
                        z3="0.26422"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.76591"
                        y3="0.035896"
                        z3="3.485522"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.999959"
                        y3="-1.58325"
                        z3="3.585911"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.158916"
                        y3="-1.017224"
                        z3="-2.146766"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.722901"
                        y3="-0.678033"
                        z3="-0.622698"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.923714"
                        y3="-0.362996"
                        z3="-0.660342"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.518377"
                        y3="-0.924582"
                        z3="-1.849239"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.818238"
                        y3="1.725149"
                        z3="1.529689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.780388"
                        y3="2.019268"
                        z3="-0.100041"/>
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                        id="a36"
                        x3="-0.521448"
                        y3="1.095674"
                        z3="2.331589"/>
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                        id="a37"
                        x3="0.558773"
                        y3="-1.009249"
                        z3="1.208572"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.422523"
                        y3="1.655594"
                        z3="2.821391"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.973804"
                        y3="0.875736"
                        z3="2.656996"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.585749"
                        y3="2.269138"
                        z3="1.647616"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.211423"
                        y3="3.225181"
                        z3="2.138623"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.705876"
                        y3="3.016575"
                        z3="-0.258481"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.820212"
                        y3="-1.148057"
                        z3="2.162711"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.355317"
                        y3="0.533897"
                        z3="1.18908"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.125388"
                        y3="0.940291"
                        z3="2.993411"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.64435"
                        y3="0.275379"
                        z3="4.542995"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.556655"
                        y3="-0.722094"
                        z3="3.414754"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.677472"
                        y3="-2.442839"
                        z3="3.528017"/>
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                        id="a49"
                        x3="0.830786"
                        y3="-1.37699"
                        z3="4.644678"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.043161"
                        y3="-1.876445"
                        z3="3.155371"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.362785"
                        y3="1.07899"
                        z3="-1.757784"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.399933"
                        y3="-1.089999"
                        z3="-2.662967"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.980272"
                        y3="-0.291956"
                        z3="-0.438093"/>
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                        id="a54"
                        x3="-6.240496"
                        y3="-1.296106"
                        z3="-2.564746"/>
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                        id="a55"
                        x3="4.766664"
                        y3="-2.38373"
                        z3="0.471078"/>
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                        id="a56"
                        x3="6.197907"
                        y3="-2.050375"
                        z3="-0.477613"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.884699"
                        y3="-1.615931"
                        z3="-3.437547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a57" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O9">
                  <atomArray count="22 24 2 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,23H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,27.1,29.1,31.1/rA:57nOOOO1OOO1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s6;s32;s33;s11;s11;s8;/rC:-.3483,2.9337,1.4083;1.1498,2.5089,-.957;-2.113,-.7645,1.6307;.8782,-.3818,-2.2116;3.4268,1.5203,-1.6669;-1.3916,-1.2607,-2.5415;2.9618,-2.1375,1.2112;-3.8492,-1.563,-3.3323;5.3285,.0511,-1.4494;1.4916,-.3845,2.9389;5.2789,-1.7843,-.1591;1.126,1.0551,1.0057;-1.3955,1.0904,.3391;-.2982,1.5115,1.3474;1.3903,1.2069,-.4853;1.4059,-.3726,1.4862;-2.5958,.4311,1.0366;-.8977,.2292,-.7924;.4483,.2704,-1.2407;2.8136,.8125,-.7809;-3.6427,.0367,-.0067;2.6292,-1.0203,.8277;-1.7895,-.5295,-1.516;3.3823,-.2845,-.1657;-3.1773,1.3629,2.094;-3.2097,-.5293,-1.2253;-4.9945,.11,.2642;2.7659,.0359,3.4855;1,-1.5833,3.5859;-4.1589,-1.0172,-2.1468;4.7229,-.678,-.6227;-5.9237,-.363,-.6603;-5.5184,-.9246,-1.8492;1.8182,1.7251,1.5297;-1.7804,2.0193,-.1;-.5214,1.0957,2.3316;.5588,-1.0092,1.2086;-2.4225,1.6556,2.8214;-3.9738,.8757,2.657;-3.5857,2.2691,1.6476;.2114,3.2252,2.1386;.7059,3.0166,-.2585;-2.8202,-1.1481,2.1627;-5.3553,.5339,1.1891;3.1254,.9403,2.9934;2.6444,.2754,4.543;3.5567,-.7221,3.4148;1.6775,-2.4428,3.528;.8308,-1.377,4.6447;.0432,-1.8764,3.1554;4.3628,1.079,-1.7578;-.3999,-1.09,-2.663;-6.9803,-.292,-.4381;-6.2405,-1.2961,-2.5647;4.7667,-2.3837,.4711;6.1979,-2.0504,-.4776;-2.8847,-1.6159,-3.4375;</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">1881</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">242</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1359</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3824.4565954982 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">4.347e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.653 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">0.332 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.993 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.3483502"
                                 y3="2.93373122"
                                 z3="1.40827966">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.14975752"
                                 y3="2.50888864"
                                 z3="-0.9569647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.11298029"
                                 y3="-0.76447031"
                                 z3="1.63068337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.87821978"
                                 y3="-0.38176136"
                                 z3="-2.21157197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.42682445"
                                 y3="1.52034259"
                                 z3="-1.66687636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.39162977"
                                 y3="-1.26068799"
                                 z3="-2.54148081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.96180523"
                                 y3="-2.13747622"
                                 z3="1.21122941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.84922322"
                                 y3="-1.56297957"
                                 z3="-3.33230007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.32849933"
                                 y3="0.05113645"
                                 z3="-1.44944467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.49157023"
                                 y3="-0.38451552"
                                 z3="2.93889462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="5.27888238"
                                 y3="-1.78433556"
                                 z3="-0.15905434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.12596027"
                                 y3="1.05511361"
                                 z3="1.00565295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.39548112"
                                 y3="1.09043458"
                                 z3="0.33906113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.29816553"
                                 y3="1.51150394"
                                 z3="1.3474171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.39026021"
                                 y3="1.2068758"
                                 z3="-0.48530978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.40585009"
                                 y3="-0.37262868"
                                 z3="1.48620041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.59577546"
                                 y3="0.43107358"
                                 z3="1.03659282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.89768139"
                                 y3="0.2291747"
                                 z3="-0.79244581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.44831036"
                                 y3="0.27043654"
                                 z3="-1.24072452">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.81358138"
                                 y3="0.81250224"
                                 z3="-0.78090063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.64275019"
                                 y3="0.03666743"
                                 z3="-0.00669976">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.62920106"
                                 y3="-1.02028109"
                                 z3="0.82769932">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.78946918"
                                 y3="-0.52948492"
                                 z3="-1.51600467">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.38226666"
                                 y3="-0.28449595"
                                 z3="-0.16572537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.17733453"
                                 y3="1.36291542"
                                 z3="2.09395953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.20966322"
                                 y3="-0.52933833"
                                 z3="-1.22534672">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.99446524"
                                 y3="0.11002879"
                                 z3="0.26422022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.76591032"
                                 y3="0.03589643"
                                 z3="3.48552207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.99995873"
                                 y3="-1.58324997"
                                 z3="3.58591082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.15891629"
                                 y3="-1.01722441"
                                 z3="-2.14676554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.72290083"
                                 y3="-0.67803304"
                                 z3="-0.62269818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.92371389"
                                 y3="-0.36299599"
                                 z3="-0.66034162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.51837658"
                                 y3="-0.92458175"
                                 z3="-1.84923857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.81823752"
                                 y3="1.72514919"
                                 z3="1.52968915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.78038835"
                                 y3="2.01926792"
                                 z3="-0.10004132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.52144776"
                                 y3="1.09567392"
                                 z3="2.33158881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.55877329"
                                 y3="-1.00924873"
                                 z3="1.20857158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.42252273"
                                 y3="1.65559435"
                                 z3="2.82139084">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.97380377"
                                 y3="0.87573575"
                                 z3="2.65699569">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.58574919"
                                 y3="2.26913778"
                                 z3="1.64761639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.21142315"
                                 y3="3.22518141"
                                 z3="2.13862299">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.70587608"
                                 y3="3.01657506"
                                 z3="-0.25848134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.8202124"
                                 y3="-1.14805713"
                                 z3="2.16271057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.3553172"
                                 y3="0.53389748"
                                 z3="1.18907997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.12538782"
                                 y3="0.94029091"
                                 z3="2.99341136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.64435043"
                                 y3="0.2753795"
                                 z3="4.54299492">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.55665502"
                                 y3="-0.7220936"
                                 z3="3.41475415">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.67747231"
                                 y3="-2.44283906"
                                 z3="3.52801732">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a49"
                                 x3="0.8307864"
                                 y3="-1.37699037"
                                 z3="4.64467809">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.04316087"
                                 y3="-1.8764454"
                                 z3="3.15537132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.36278496"
                                 y3="1.07898956"
                                 z3="-1.75778368">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
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                                 id="a52"
                                 x3="-0.39993267"
                                 y3="-1.08999893"
                                 z3="-2.66296659">
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                                 id="a53"
                                 x3="-6.98027246"
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                                 z3="-0.43809264">
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                                 id="a54"
                                 x3="-6.24049596"
                                 y3="-1.29610642"
                                 z3="-2.56474583">
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                                 x3="4.76666362"
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                                 id="a57"
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                                 y3="-1.61593126"
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                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a57" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a56" order="S"/>
                           <bond atomRefs2="a11 a55" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
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                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a32 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                        </bondArray>
                        <formula concise="C22H24N2O9">
                           <atomArray count="22 24 2 9" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.24339999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,23H2,1-3H3">
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                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "WATER"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a56" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
               </bondArray>
               <formula concise="C22H24N2O9">
                  <atomArray count="22 24 2 9" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,23H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,27.1,29.1,31.1/rA:57nOOOO1OOO1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s6;s32;s33;s11;s11;s8;/rC:-.3483,2.9337,1.4083;1.1498,2.5089,-.957;-2.113,-.7645,1.6307;.8782,-.3818,-2.2116;3.4268,1.5203,-1.6669;-1.3916,-1.2607,-2.5415;2.9618,-2.1375,1.2112;-3.8492,-1.563,-3.3323;5.3285,.0511,-1.4494;1.4916,-.3845,2.9389;5.2789,-1.7843,-.1591;1.126,1.0551,1.0057;-1.3955,1.0904,.3391;-.2982,1.5115,1.3474;1.3903,1.2069,-.4853;1.4059,-.3726,1.4862;-2.5958,.4311,1.0366;-.8977,.2292,-.7924;.4483,.2704,-1.2407;2.8136,.8125,-.7809;-3.6427,.0367,-.0067;2.6292,-1.0203,.8277;-1.7895,-.5295,-1.516;3.3823,-.2845,-.1657;-3.1773,1.3629,2.094;-3.2097,-.5293,-1.2253;-4.9945,.11,.2642;2.7659,.0359,3.4855;1,-1.5833,3.5859;-4.1589,-1.0172,-2.1468;4.7229,-.678,-.6227;-5.9237,-.363,-.6603;-5.5184,-.9246,-1.8492;1.8182,1.7251,1.5297;-1.7804,2.0193,-.1;-.5214,1.0957,2.3316;.5588,-1.0092,1.2086;-2.4225,1.6556,2.8214;-3.9738,.8757,2.657;-3.5857,2.2691,1.6476;.2114,3.2252,2.1386;.7059,3.0166,-.2585;-2.8202,-1.1481,2.1627;-5.3553,.5339,1.1891;3.1254,.9403,2.9934;2.6444,.2754,4.543;3.5567,-.7221,3.4148;1.6775,-2.4428,3.528;.8308,-1.377,4.6447;.0432,-1.8764,3.1554;4.3628,1.079,-1.7578;-.3999,-1.09,-2.663;-6.9803,-.292,-.4381;-6.2405,-1.2961,-2.5647;4.7667,-2.3837,.4711;6.1979,-2.0504,-.4776;-2.8847,-1.6159,-3.4375;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">78.3550</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.5200 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WATER</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3328</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3323</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3087</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2693.2175</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1446.7209</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1639.56633058</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3824.45659550</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5464.02292607</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9851.56924807</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4387.54632200</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.06911916</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3272.32821742</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1632.76188685</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00416744</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">120.999854702906</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">120.999854702906</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">241.999709405812</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-152.549221105690</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1359">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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130.6249 130.8752 130.9402 131.0246 131.3337 131.5081 131.6958 131.7859 132.1263 132.2605 132.4358 132.5932 132.7592 132.8712 133.0229 133.3316 133.5096 133.9534 134.0993 134.3428 134.5751 134.7346 135.2063 135.2995 135.5225 135.7404 135.9103 136.1606 136.3710 136.4011 136.6567 137.0875 137.4616 137.6177 138.0119 138.2924 138.5263 138.6974 138.8442 139.1012 139.3164 139.4887 139.5319 139.9630 140.2063 140.5191 140.6602 140.8600 140.9617 141.0730 141.1885 141.4483 141.6656 141.8854 142.0463 142.4284 142.6234 142.7580 143.0394 143.3120 143.5781 143.8259 144.0955 144.1909 144.3194 144.5162 144.6741 144.7979 144.9566 145.1631 145.2691 145.5059 145.6636 145.8018 145.9284 146.2498 146.3941 146.6356 146.7931 147.0453 147.1548 147.3550 147.7324 148.0617 148.1148 148.3450 148.4468 148.5419 148.8744 148.9813 149.1395 149.5702 149.5890 149.8455 150.0728 150.3659 150.9594 151.0555 151.3100 151.6808 151.8560 152.0362 152.0723 152.4495 152.5558 152.9055 153.1221 153.2610 153.4652 153.7731 153.8842 154.0681 154.4099 154.6570 154.7133 154.7658 154.9473 155.1441 155.5762 155.6730 156.3122 156.4398 156.5538 156.7629 156.9942 157.2238 157.5343 157.7475 157.9039 158.2364 158.3207 158.4212 158.5857 158.8598 159.0686 159.3782 159.7543 159.9311 160.2018 160.8674 161.2984 161.7023 161.9679 162.1263 162.3507 162.4998 162.9857 163.0715 163.4222 163.6883 163.8569 164.5883 164.6815 164.8639 165.1132 165.4188 165.8968 166.1001 167.4496 167.9760 168.5849 168.7878 168.9699 169.2903 169.5080 169.6296 170.0380 170.9884 172.4835 172.8248 172.8972 173.2404 173.5549 173.8264 174.9215 175.8500 176.4967 177.8730 178.0138 179.5818 180.1456 180.6260 180.9461 181.0495 181.7080 181.7304 182.0774 182.5180 182.6377 182.8583 183.7156 183.9297 184.6271 184.9335 185.3408 185.7353 186.2422 186.4961 186.5343 186.6835 186.9394 187.2308 187.5091 187.7959 188.8329 189.2010 189.2793 189.4600 189.5736 189.6515 189.8390 190.2533 190.3651 190.5621 191.8145 192.0524 192.6855 192.9844 193.3900 194.1981 194.5024 196.4571 196.7031 197.1823 197.4803 197.7150 197.9085 198.6937 198.8629 200.5309 200.7196 201.0520 201.6123 203.3366 204.8625 205.8661 207.7444 207.8951 208.4929 209.3220 209.8032 211.1320 211.3718 214.7892 216.3503 621.4484 625.9341 627.1523 629.7907 631.2526 633.6281 634.5293 635.0007 636.0734 636.8157 636.8784 637.6141 638.2153 639.4745 639.9104 641.3567 645.6717 646.9117 647.9097 649.1171 650.0803 657.4565 897.5689 901.3845 1199.2505 1201.8066 1202.7565 1204.1508 1206.6925 1207.6349 1212.4104 1214.1655 1214.8335</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="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">-0.426592 -0.450502 -0.409357 -0.485835 -0.349871 -0.363896 -0.507265 -0.372232 -0.521828 -0.242792 -0.231583 0.117167 0.150224 -0.046355 0.634542 -0.045469 0.551956 -0.392030 0.159590 0.197617 -0.187469 0.261489 0.256166 -0.245163 -0.385366 -0.099239 -0.161474 -0.211843 -0.193039 0.247871 0.338695 -0.113035 -0.214793 0.119333 0.096641 0.104719 0.132027 0.113872 0.109271 0.116686 0.232606 0.250405 0.222243 0.150420 0.106761 0.110514 0.085574 0.082856 0.103960 0.093325 0.277519 0.259446 0.160681 0.141738 0.220381 0.192457 0.258277</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">8.4266 8.4505 8.4094 8.4858 8.3499 8.3639 8.5073 8.3722 8.5218 7.2428 7.2316 5.8828 5.8498 6.0464 5.3655 6.0455 5.4480 6.3920 5.8404 5.8024 6.1875 5.7385 5.7438 6.2452 6.3854 6.0992 6.1615 6.2118 6.1930 5.7521 5.6613 6.1130 6.2148 0.8807 0.9034 0.8953 0.8680 0.8861 0.8907 0.8833 0.7674 0.7496 0.7778 0.8496 0.8932 0.8895 0.9144 0.9171 0.8960 0.9067 0.7225 0.7406 0.8393 0.8583 0.7796 0.8075 0.7417</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="57">-0.4266 -0.4505 -0.4094 -0.4858 -0.3499 -0.3639 -0.5073 -0.3722 -0.5218 -0.2428 -0.2316 0.1172 0.1502 -0.0464 0.6345 -0.0455 0.5520 -0.3920 0.1596 0.1976 -0.1875 0.2615 0.2562 -0.2452 -0.3854 -0.0992 -0.1615 -0.2118 -0.1930 0.2479 0.3387 -0.1130 -0.2148 0.1193 0.0966 0.1047 0.1320 0.1139 0.1093 0.1167 0.2326 0.2504 0.2222 0.1504 0.1068 0.1105 0.0856 0.0829 0.1040 0.0933 0.2775 0.2594 0.1607 0.1417 0.2204 0.1925 0.2583</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">1.9930 2.0133 2.0233 2.0329 2.2081 2.1669 1.9851 2.1344 1.9943 2.8849 3.2925 3.9259 3.5303 4.0623 3.7475 3.9513 3.7350 3.5773 4.0152 3.9003 3.8795 3.9284 3.9561 3.4123 3.9876 3.6110 3.8712 3.9387 3.9276 3.9361 4.2788 3.9597 3.9546 1.0297 1.0341 1.0549 1.0098 1.0017 1.0006 1.0008 1.0032 1.0426 1.0078 1.0017 0.9951 0.9951 1.0039 1.0077 0.9909 1.0083 1.0712 1.0787 0.9891 1.0102 1.0249 1.0067 1.0320</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">1.9930 2.0133 2.0233 2.0329 2.2081 2.1669 1.9851 2.1344 1.9943 2.8849 3.2925 3.9259 3.5303 4.0623 3.7475 3.9513 3.7350 3.5773 4.0152 3.9003 3.8795 3.9284 3.9561 3.4123 3.9876 3.6110 3.8712 3.9387 3.9276 3.9361 4.2788 3.9597 3.9546 1.0297 1.0341 1.0549 1.0098 1.0017 1.0006 1.0008 1.0032 1.0426 1.0078 1.0017 0.9951 0.9951 1.0039 1.0077 0.9909 1.0083 1.0712 1.0787 0.9891 1.0102 1.0249 1.0067 1.0320</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -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="64">0.9049 0.9770 0.9754 0.9296 -0.1017 0.9981 0.9699 1.7132 0.2263 1.4182 0.7497 1.2555 0.8055 1.8655 1.1670 0.9115 1.6836 0.2794 0.8748 0.9528 0.9420 1.4317 0.9214 0.9416 0.9260 0.9942 0.8907 0.9721 0.9073 0.8835 0.9169 0.9559 1.0397 1.0161 0.8280 -0.1177 0.9301 0.9909 0.9098 0.8913 1.1435 1.4661 1.4089 1.2912 1.4339 1.0517 1.0781 1.0308 0.9842 0.9804 1.0073 1.2618 1.3947 0.9613 0.9777 0.9854 0.9788 0.9819 0.9833 0.9847 1.3507 1.4750 0.9842 0.9915</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="64">0 13 0 40 1 14 1 41 2 12 2 16 2 42 3 18 3 51 4 19 4 50 5 22 5 51 6 21 7 29 7 56 8 30 8 50 9 15 9 27 9 28 10 30 10 54 10 55 11 13 11 14 11 15 11 33 12 13 12 16 12 17 12 34 13 35 14 18 14 19 14 23 15 21 15 36 16 20 16 24 17 18 17 22 19 23 20 25 20 26 21 23 22 25 23 30 24 37 24 38 24 39 25 29 26 31 26 43 27 44 27 45 27 46 28 47 28 48 28 49 29 32 31 32 31 52 32 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.038255169</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1639.604585744073</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-5.63442 3.61752 -2.01690 1.53030 -1.13135 0.39894 27.39322 -23.65032 3.74289</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.27040</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.85449</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
