<?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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C 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 H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.830351"
                        y3="1.824631"
                        z3="-0.2249"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.540636"
                        y3="0.521332"
                        z3="-1.414091"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.31036"
                        y3="-3.908128"
                        z3="-0.083204"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-4.082156"
                        y3="2.304721"
                        z3="-0.028159"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.457465"
                        y3="3.888439"
                        z3="-0.334334"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.378814"
                        y3="3.222663"
                        z3="0.996471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.465337"
                        y3="2.369364"
                        z3="-0.259075"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.254781"
                        y3="4.641579"
                        z3="-0.85137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.766082"
                        y3="4.504181"
                        z3="-0.771959"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.49865"
                        y3="3.228093"
                        z3="1.970419"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.380488"
                        y3="1.479021"
                        z3="-0.70748"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.679636"
                        y3="2.314677"
                        z3="2.92535"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.781715"
                        y3="1.130448"
                        z3="3.113395"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.814855"
                        y3="2.418732"
                        z3="3.897609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.906663"
                        y3="0.944325"
                        z3="-0.521077"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.833076"
                        y3="-0.308768"
                        z3="0.31725"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.120913"
                        y3="1.713784"
                        z3="-0.240882"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.634923"
                        y3="-1.528617"
                        z3="-0.307329"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.900927"
                        y3="-0.224832"
                        z3="1.70256"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.483749"
                        y3="-2.676394"
                        z3="0.461025"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.763488"
                        y3="-1.377384"
                        z3="2.457816"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.546457"
                        y3="-2.601429"
                        z3="1.845467"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.591933"
                        y3="-4.080088"
                        z3="-1.233526"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.018877"
                        y3="-5.088012"
                        z3="-2.08627"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.544826"
                        y3="-3.338312"
                        z3="-1.530842"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.30034"
                        y3="-5.358778"
                        z3="-3.239787"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.245904"
                        y3="-3.613453"
                        z3="-2.69507"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.831708"
                        y3="-4.621032"
                        z3="-3.552957"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.389622"
                        y3="3.245226"
                        z3="1.444692"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.431669"
                        y3="1.919231"
                        z3="-0.454222"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.688101"
                        y3="4.270579"
                        z3="-0.458324"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.334571"
                        y3="5.691379"
                        z3="-0.563632"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.206236"
                        y3="4.604137"
                        z3="-1.941112"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.865182"
                        y3="5.517927"
                        z3="-0.378634"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.631859"
                        y3="3.932526"
                        z3="-0.438585"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.81265"
                        y3="4.566774"
                        z3="-1.860133"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.196873"
                        y3="4.05774"
                        z3="1.912896"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.321909"
                        y3="1.148703"
                        z3="4.105239"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.981952"
                        y3="1.071382"
                        z3="2.37734"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.352716"
                        y3="0.200287"
                        z3="3.055572"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.447232"
                        y3="2.489718"
                        z3="4.924347"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.450651"
                        y3="1.530864"
                        z3="3.85579"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.440307"
                        y3="3.289407"
                        z3="3.705149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.911619"
                        y3="0.682392"
                        z3="-1.584021"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.57279"
                        y3="-1.578165"
                        z3="-1.386672"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.063496"
                        y3="0.72858"
                        z3="2.189381"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.816947"
                        y3="-1.324096"
                        z3="3.536809"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.427696"
                        y3="-3.502363"
                        z3="2.432671"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.905041"
                        y3="-5.656879"
                        z3="-1.837385"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.882774"
                        y3="-2.546009"
                        z3="-0.875731"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.63478"
                        y3="-6.14772"
                        z3="-3.900329"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.126081"
                        y3="-3.029072"
                        z3="-2.92741"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.386932"
                        y3="-4.829815"
                        z3="-4.457225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.8304,1.8246,-.2249;.5406,.5213,-1.4141;-1.3104,-3.9081,-.0832;-4.0822,2.3047,-.0282;1.4575,3.8884,-.3343;1.3788,3.2227,.9965;1.4653,2.3694,-.2591;.2548,4.6416,-.8514;2.7661,4.5042,-.772;2.4987,3.2281,1.9704;.3805,1.479,-.7075;2.6796,2.3147,2.9253;1.7817,1.1304,3.1134;3.8149,2.4187,3.8976;-1.9067,.9443,-.5211;-1.8331,-.3088,.3172;-3.1209,1.7138,-.2409;-1.6349,-1.5286,-.3073;-1.9009,-.2248,1.7026;-1.4837,-2.6764,.461;-1.7635,-1.3774,2.4578;-1.5465,-2.6014,1.8455;-.5919,-4.0801,-1.2335;-1.0189,-5.088,-2.0863;.5448,-3.3383,-1.5308;-.3003,-5.3588,-3.2398;1.2459,-3.6135,-2.6951;.8317,-4.621,-3.553;.3896,3.2452,1.4447;2.4317,1.9192,-.4542;-.6881,4.2706,-.4583;.3346,5.6914,-.5636;.2062,4.6041,-1.9411;2.8652,5.5179,-.3786;3.6319,3.9325,-.4386;2.8127,4.5668,-1.8601;3.1969,4.0577,1.9129;1.3219,1.1487,4.1052;.982,1.0714,2.3773;2.3527,.2003,3.0556;3.4472,2.4897,4.9243;4.4507,1.5309,3.8558;4.4403,3.2894,3.7051;-1.9116,.6824,-1.584;-1.5728,-1.5782,-1.3867;-2.0635,.7286,2.1894;-1.8169,-1.3241,3.5368;-1.4277,-3.5024,2.4327;-1.905,-5.6569,-1.8374;.8828,-2.546,-.8757;-.6348,-6.1477,-3.9003;2.1261,-3.0291,-2.9274;1.3869,-4.8298,-4.4572;</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">1647</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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1218</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2521.7724517089 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">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.244e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.343 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">0.288 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.643 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.8303506"
                                 y3="1.82463115"
                                 z3="-0.22489989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.54063567"
                                 y3="0.52133233"
                                 z3="-1.41409126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.31036031"
                                 y3="-3.90812838"
                                 z3="-0.08320418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.08215552"
                                 y3="2.30472095"
                                 z3="-0.0281588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4574654"
                                 y3="3.88843928"
                                 z3="-0.33433408">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.37881406"
                                 y3="3.22266272"
                                 z3="0.99647052">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4653368"
                                 y3="2.36936374"
                                 z3="-0.25907519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.25478102"
                                 y3="4.64157943"
                                 z3="-0.85137044">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7660825"
                                 y3="4.50418088"
                                 z3="-0.77195865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.49865011"
                                 y3="3.22809264"
                                 z3="1.9704194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.38048822"
                                 y3="1.47902115"
                                 z3="-0.7074802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.67963608"
                                 y3="2.31467692"
                                 z3="2.92534964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.78171479"
                                 y3="1.13044791"
                                 z3="3.11339537">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.81485474"
                                 y3="2.41873168"
                                 z3="3.89760893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.90666323"
                                 y3="0.94432504"
                                 z3="-0.52107697">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.83307613"
                                 y3="-0.30876769"
                                 z3="0.31725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.12091273"
                                 y3="1.713784"
                                 z3="-0.24088219">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.63492263"
                                 y3="-1.528617"
                                 z3="-0.30732938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.90092749"
                                 y3="-0.22483184"
                                 z3="1.70256049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.48374942"
                                 y3="-2.6763937"
                                 z3="0.46102503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.76348784"
                                 y3="-1.37738386"
                                 z3="2.4578164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.54645658"
                                 y3="-2.60142891"
                                 z3="1.84546673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.59193309"
                                 y3="-4.08008762"
                                 z3="-1.23352559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.01887723"
                                 y3="-5.08801187"
                                 z3="-2.08626968">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.54482601"
                                 y3="-3.33831161"
                                 z3="-1.53084231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.30033982"
                                 y3="-5.35877772"
                                 z3="-3.2397868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.24590356"
                                 y3="-3.61345322"
                                 z3="-2.69507049">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.83170829"
                                 y3="-4.62103181"
                                 z3="-3.55295657">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.389622"
                                 y3="3.24522609"
                                 z3="1.44469228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.43166857"
                                 y3="1.91923129"
                                 z3="-0.45422175">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.68810127"
                                 y3="4.27057907"
                                 z3="-0.45832447">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.33457134"
                                 y3="5.6913787"
                                 z3="-0.56363198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.20623555"
                                 y3="4.60413683"
                                 z3="-1.94111246">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.86518238"
                                 y3="5.51792705"
                                 z3="-0.37863356">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.63185938"
                                 y3="3.9325264"
                                 z3="-0.43858527">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.81264974"
                                 y3="4.56677373"
                                 z3="-1.86013323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.19687342"
                                 y3="4.05773988"
                                 z3="1.91289578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.32190883"
                                 y3="1.14870299"
                                 z3="4.10523918">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.98195245"
                                 y3="1.07138187"
                                 z3="2.37734032">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.35271593"
                                 y3="0.2002867"
                                 z3="3.0555725">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.44723191"
                                 y3="2.48971829"
                                 z3="4.92434749">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.45065081"
                                 y3="1.53086437"
                                 z3="3.85578987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.44030654"
                                 y3="3.28940674"
                                 z3="3.7051494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.91161898"
                                 y3="0.68239192"
                                 z3="-1.58402082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.57278973"
                                 y3="-1.57816486"
                                 z3="-1.38667205">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.06349641"
                                 y3="0.72857977"
                                 z3="2.18938112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.81694711"
                                 y3="-1.32409615"
                                 z3="3.53680901">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.42769598"
                                 y3="-3.5023631"
                                 z3="2.43267071">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.90504131"
                                 y3="-5.65687901"
                                 z3="-1.83738515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.88277436"
                                 y3="-2.54600868"
                                 z3="-0.87573124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.63477974"
                                 y3="-6.14772046"
                                 z3="-3.90032934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.12608062"
                                 y3="-3.02907157"
                                 z3="-2.92740982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.3869319"
                                 y3="-4.8298153"
                                 z3="-4.45722478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a36" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a35" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a40" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a49" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                        </bondArray>
                        <formula concise="C24H25NO3">
                           <atomArray count="24 25 1 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">350.26169999999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.8304,1.8246,-.2249;.5406,.5213,-1.4141;-1.3104,-3.9081,-.0832;-4.0822,2.3047,-.0282;1.4575,3.8884,-.3343;1.3788,3.2227,.9965;1.4653,2.3694,-.2591;.2548,4.6416,-.8514;2.7661,4.5042,-.772;2.4987,3.2281,1.9704;.3805,1.479,-.7075;2.6796,2.3147,2.9253;1.7817,1.1304,3.1134;3.8149,2.4187,3.8976;-1.9067,.9443,-.5211;-1.8331,-.3088,.3172;-3.1209,1.7138,-.2409;-1.6349,-1.5286,-.3073;-1.9009,-.2248,1.7026;-1.4837,-2.6764,.461;-1.7635,-1.3774,2.4578;-1.5465,-2.6014,1.8455;-.5919,-4.0801,-1.2335;-1.0189,-5.088,-2.0863;.5448,-3.3383,-1.5308;-.3003,-5.3588,-3.2398;1.2459,-3.6135,-2.6951;.8317,-4.621,-3.553;.3896,3.2452,1.4447;2.4317,1.9192,-.4542;-.6881,4.2706,-.4583;.3346,5.6914,-.5636;.2062,4.6041,-1.9411;2.8652,5.5179,-.3786;3.6319,3.9325,-.4386;2.8126,4.5668,-1.8601;3.1969,4.0577,1.9129;1.3219,1.1487,4.1052;.982,1.0714,2.3773;2.3527,.2003,3.0556;3.4472,2.4897,4.9243;4.4507,1.5309,3.8558;4.4403,3.2894,3.7051;-1.9116,.6824,-1.584;-1.5728,-1.5782,-1.3867;-2.0635,.7286,2.1894;-1.8169,-1.3241,3.5368;-1.4277,-3.5024,2.4327;-1.905,-5.6569,-1.8374;.8828,-2.546,-.8757;-.6348,-6.1477,-3.9003;2.1261,-3.0291,-2.9274;1.3869,-4.8298,-4.4572;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
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                        id="a1"
                        x3="-0.830351"
                        y3="1.824631"
                        z3="-0.2249"/>
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                        id="a2"
                        x3="0.540636"
                        y3="0.521332"
                        z3="-1.414091"/>
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                        id="a3"
                        x3="-1.31036"
                        y3="-3.908128"
                        z3="-0.083204"/>
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                        x3="-4.082156"
                        y3="2.304721"
                        z3="-0.028159"/>
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                        id="a5"
                        x3="1.457465"
                        y3="3.888439"
                        z3="-0.334334"/>
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                        id="a6"
                        x3="1.378814"
                        y3="3.222663"
                        z3="0.996471"/>
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                        id="a7"
                        x3="1.465337"
                        y3="2.369364"
                        z3="-0.259075"/>
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                        id="a8"
                        x3="0.254781"
                        y3="4.641579"
                        z3="-0.85137"/>
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                        id="a9"
                        x3="2.766082"
                        y3="4.504181"
                        z3="-0.771959"/>
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                        id="a10"
                        x3="2.49865"
                        y3="3.228093"
                        z3="1.970419"/>
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                        id="a11"
                        x3="0.380488"
                        y3="1.479021"
                        z3="-0.70748"/>
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                        id="a12"
                        x3="2.679636"
                        y3="2.314677"
                        z3="2.92535"/>
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                        id="a13"
                        x3="1.781715"
                        y3="1.130448"
                        z3="3.113395"/>
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                        id="a14"
                        x3="3.814855"
                        y3="2.418732"
                        z3="3.897609"/>
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                        x3="-1.906663"
                        y3="0.944325"
                        z3="-0.521077"/>
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                        id="a16"
                        x3="-1.833076"
                        y3="-0.308768"
                        z3="0.31725"/>
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                        id="a17"
                        x3="-3.120913"
                        y3="1.713784"
                        z3="-0.240882"/>
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                        id="a18"
                        x3="-1.634923"
                        y3="-1.528617"
                        z3="-0.307329"/>
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                        id="a19"
                        x3="-1.900927"
                        y3="-0.224832"
                        z3="1.70256"/>
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                        id="a20"
                        x3="-1.483749"
                        y3="-2.676394"
                        z3="0.461025"/>
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                        id="a21"
                        x3="-1.763488"
                        y3="-1.377384"
                        z3="2.457816"/>
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                        id="a22"
                        x3="-1.546457"
                        y3="-2.601429"
                        z3="1.845467"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.591933"
                        y3="-4.080088"
                        z3="-1.233526"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.018877"
                        y3="-5.088012"
                        z3="-2.08627"/>
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                        id="a25"
                        x3="0.544826"
                        y3="-3.338312"
                        z3="-1.530842"/>
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                        id="a26"
                        x3="-0.30034"
                        y3="-5.358778"
                        z3="-3.239787"/>
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                        id="a27"
                        x3="1.245904"
                        y3="-3.613453"
                        z3="-2.69507"/>
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                        id="a28"
                        x3="0.831708"
                        y3="-4.621032"
                        z3="-3.552957"/>
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                        id="a29"
                        x3="0.389622"
                        y3="3.245226"
                        z3="1.444692"/>
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                        id="a30"
                        x3="2.431669"
                        y3="1.919231"
                        z3="-0.454222"/>
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                        id="a31"
                        x3="-0.688101"
                        y3="4.270579"
                        z3="-0.458324"/>
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                        id="a32"
                        x3="0.334571"
                        y3="5.691379"
                        z3="-0.563632"/>
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                        id="a33"
                        x3="0.206236"
                        y3="4.604137"
                        z3="-1.941112"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.865182"
                        y3="5.517927"
                        z3="-0.378634"/>
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                        id="a35"
                        x3="3.631859"
                        y3="3.932526"
                        z3="-0.438585"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.81265"
                        y3="4.566774"
                        z3="-1.860133"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.196873"
                        y3="4.05774"
                        z3="1.912896"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.321909"
                        y3="1.148703"
                        z3="4.105239"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.981952"
                        y3="1.071382"
                        z3="2.37734"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.352716"
                        y3="0.200287"
                        z3="3.055572"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.447232"
                        y3="2.489718"
                        z3="4.924347"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.450651"
                        y3="1.530864"
                        z3="3.85579"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.440307"
                        y3="3.289407"
                        z3="3.705149"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.911619"
                        y3="0.682392"
                        z3="-1.584021"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.57279"
                        y3="-1.578165"
                        z3="-1.386672"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.063496"
                        y3="0.72858"
                        z3="2.189381"/>
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                        id="a47"
                        x3="-1.816947"
                        y3="-1.324096"
                        z3="3.536809"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.427696"
                        y3="-3.502363"
                        z3="2.432671"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.905041"
                        y3="-5.656879"
                        z3="-1.837385"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.882774"
                        y3="-2.546009"
                        z3="-0.875731"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.63478"
                        y3="-6.14772"
                        z3="-3.900329"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.126081"
                        y3="-3.029072"
                        z3="-2.92741"/>
                  <atom elementType="H"
                        id="a53"
                        x3="1.386932"
                        y3="-4.829815"
                        z3="-4.457225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
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                  <bond atomRefs2="a9 a35" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a40" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a49" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
               </bondArray>
               <formula concise="C24H25NO3">
                  <atomArray count="24 25 1 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">350.26169999999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.8304,1.8246,-.2249;.5406,.5213,-1.4141;-1.3104,-3.9081,-.0832;-4.0822,2.3047,-.0282;1.4575,3.8884,-.3343;1.3788,3.2227,.9965;1.4653,2.3694,-.2591;.2548,4.6416,-.8514;2.7661,4.5042,-.772;2.4987,3.2281,1.9704;.3805,1.479,-.7075;2.6796,2.3147,2.9253;1.7817,1.1304,3.1134;3.8149,2.4187,3.8976;-1.9067,.9443,-.5211;-1.8331,-.3088,.3172;-3.1209,1.7138,-.2409;-1.6349,-1.5286,-.3073;-1.9009,-.2248,1.7026;-1.4837,-2.6764,.461;-1.7635,-1.3774,2.4578;-1.5465,-2.6014,1.8455;-.5919,-4.0801,-1.2335;-1.0189,-5.088,-2.0863;.5448,-3.3383,-1.5308;-.3003,-5.3588,-3.2398;1.2459,-3.6135,-2.6951;.8317,-4.621,-3.553;.3896,3.2452,1.4447;2.4317,1.9192,-.4542;-.6881,4.2706,-.4583;.3346,5.6914,-.5636;.2062,4.6041,-1.9411;2.8652,5.5179,-.3786;3.6319,3.9325,-.4386;2.8127,4.5668,-1.8601;3.1969,4.0577,1.9129;1.3219,1.1487,4.1052;.982,1.0714,2.3773;2.3527,.2003,3.0556;3.4472,2.4897,4.9243;4.4507,1.5309,3.8558;4.4403,3.2894,3.7051;-1.9116,.6824,-1.584;-1.5728,-1.5782,-1.3867;-2.0635,.7286,2.1894;-1.8169,-1.3241,3.5368;-1.4277,-3.5024,2.4327;-1.905,-5.6569,-1.8374;.8828,-2.546,-.8757;-.6348,-6.1477,-3.9003;2.1261,-3.0291,-2.9274;1.3869,-4.8298,-4.4572;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1210.07958345</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2521.77245171</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3731.85203516</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6654.40745515</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2922.55541999</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2414.85400427</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1204.77442082</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00440345</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">99.999905958458</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">99.999905958458</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">199.999811916915</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-118.590946467168</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            size="1218"
                            units="nonsi:electronvolt">-525.2136 -524.6894 -523.2364 -392.7422 -283.5889 -282.9884 -281.8241 -281.5781 -280.9558 -280.6540 -280.6476 -280.3164 -280.2422 -280.2011 -280.1672 -280.0934 -280.0603 -280.0458 -279.8927 -279.8776 -279.7994 -279.7793 -279.7000 -279.6484 -279.5619 -279.5572 -279.5521 -279.5241 -34.1248 -33.0958 -31.4640 -28.2470 -27.7350 -27.3070 -26.7128 -25.5274 -25.3946 -24.2835 -23.8370 -23.7079 -23.4640 -23.0821 -22.4294 -22.1836 -22.1394 -20.9249 -20.7804 -20.2087 -19.7807 -19.4928 -18.9491 -18.4474 -18.1772 -17.6682 -17.2561 -17.1350 -16.7157 -16.4516 -16.3076 -16.0185 -15.9401 -15.8112 -15.6789 -15.3716 -15.1754 -14.9252 -14.7891 -14.7055 -14.5090 -14.3914 -14.1227 -14.0288 -13.9282 -13.9080 -13.6331 -13.4269 -13.2826 -13.2641 -13.2160 -12.9790 -12.8728 -12.8113 -12.7864 -12.6941 -12.5693 -12.3930 -12.2658 -12.1785 -12.0773 -11.8742 -11.7802 -11.4301 -11.2245 -10.7711 -10.1163 -9.7641 -9.5289 -9.4332 -8.9202 -8.4833 0.8952 1.2737 1.6381 1.7007 2.0225 2.4850 2.5971 2.8333 2.9875 3.2576 3.3381 3.4978 3.6878 3.8908 3.9071 4.1096 4.2686 4.4119 4.5372 4.6118 4.6861 4.8503 4.8963 4.9931 5.0484 5.0893 5.2457 5.3432 5.4736 5.6397 5.7414 5.7877 5.9430 5.9971 6.0968 6.1945 6.2496 6.3934 6.4279 6.4921 6.5918 6.7484 6.8699 6.9966 7.1408 7.1948 7.3410 7.5062 7.6136 7.7213 7.7513 7.7863 7.8472 7.9426 8.0152 8.1835 8.2820 8.3131 8.3589 8.5025 8.5737 8.7737 8.8711 9.0171 9.1641 9.2191 9.2955 9.3101 9.5333 9.6075 9.7845 9.8295 9.9594 10.0393 10.1111 10.2985 10.4272 10.5472 10.6113 10.7659 10.8963 10.9324 11.0320 11.0982 11.2124 11.3643 11.4433 11.4868 11.6098 11.7594 11.7853 11.8246 11.9057 11.9253 12.1664 12.2149 12.3230 12.4686 12.4950 12.5955 12.6328 12.7460 12.8622 12.9108 12.9487 13.0185 13.1935 13.3025 13.3982 13.4862 13.5443 13.6457 13.7517 13.8647 13.9103 13.9684 14.0417 14.0938 14.1549 14.2489 14.3561 14.5931 14.6502 14.6847 14.7185 14.8231 14.8699 14.9100 14.9800 15.0627 15.1859 15.3257 15.3598 15.4693 15.5811 15.6225 15.7249 15.8451 15.8867 15.9646 16.0385 16.0935 16.1599 16.2513 16.3605 16.4514 16.5186 16.6567 16.7897 16.9658 17.0392 17.0862 17.1733 17.3964 17.4837 17.5540 17.6945 17.7125 17.8902 17.9769 18.2264 18.3768 18.5005 18.6235 18.9357 18.9592 19.1337 19.3706 19.4647 19.5764 19.6836 19.7339 19.7736 19.9498 20.1725 20.2781 20.3714 20.4363 20.5515 20.6149 20.6965 20.7983 20.9363 21.1501 21.2151 21.3693 21.4991 21.5723 21.6957 21.7980 21.9605 22.1452 22.2227 22.3513 22.4857 22.5773 22.6624 22.8116 23.0465 23.1997 23.3567 23.4394 23.6475 23.8348 23.9475 24.0124 24.0902 24.2691 24.4841 24.5855 24.7922 24.9540 25.0610 25.2332 25.4381 25.5040 25.7313 25.7359 25.8854 26.0329 26.0613 26.0977 26.3574 26.5573 26.6404 26.7408 26.9852 27.1538 27.3094 27.3605 27.4567 27.6307 27.7199 27.9146 27.9822 28.0913 28.1536 28.3370 28.5041 28.5292 28.6047 28.8043 28.9328 29.0575 29.1856 29.2616 29.3439 29.4094 29.5504 29.6136 29.7768 29.8536 29.9632 30.1033 30.1837 30.3615 30.6224 30.7171 30.8101 30.9531 31.1494 31.2805 31.2855 31.3995 31.6291 31.7145 31.9303 32.0694 32.1071 32.2613 32.3762 32.4191 32.5708 32.7458 32.8312 32.9447 32.9889 33.0492 33.3109 33.3926 33.5625 33.6642 33.7714 33.9251 34.0914 34.2524 34.4361 34.4980 34.7990 34.8735 35.0162 35.0472 35.2642 35.3260 35.4362 35.5656 35.6952 35.9071 35.9474 36.0603 36.1980 36.3991 36.6022 36.7058 36.7635 36.9657 37.0071 37.2032 37.2353 37.3683 37.4867 37.5465 37.6572 37.7506 37.8652 37.9970 38.0663 38.1882 38.3593 38.4248 38.4513 38.5588 38.7031 38.8187 38.9160 38.9400 39.1529 39.3150 39.3712 39.4297 39.6731 39.9710 40.0785 40.1831 40.2524 40.3415 40.4866 40.6137 40.6353 40.7325 40.8562 41.0467 41.2567 41.3493 41.4997 41.7189 41.8251 42.0028 42.1164 42.1639 42.1857 42.3245 42.3357 42.5131 42.6424 42.6706 42.7806 42.8652 42.9795 43.1914 43.2144 43.4217 43.5377 43.7358 43.8367 43.8718 44.0103 44.0605 44.1921 44.3545 44.5154 44.6172 44.8125 44.9370 45.0613 45.1537 45.3496 45.3755 45.5636 45.5901 45.6581 45.7626 45.9472 46.0337 46.1715 46.3838 46.4288 46.5721 46.7661 46.8760 46.9903 47.3182 47.3814 47.5799 47.8066 47.8659 48.0007 48.0454 48.1419 48.4968 48.5221 48.7800 48.8503 48.9970 49.1806 49.4716 49.6398 49.7468 50.0256 50.1411 50.4477 50.5492 50.7459 51.0763 51.2126 51.2667 51.5683 51.8777 52.0759 52.2995 52.3731 52.6890 52.8377 53.0719 53.2175 53.3730 53.6589 54.0931 54.4285 54.6810 54.8603 54.9484 54.9589 55.5479 55.6737 55.7380 56.1323 56.4092 56.4122 56.5262 56.8800 57.0245 57.0387 57.2182 57.2723 57.5230 57.7244 58.2009 58.3662 58.4786 58.7082 58.9495 59.2050 59.4335 59.5731 59.7380 59.8154 60.0755 60.1854 60.3294 61.0755 61.0901 61.3900 61.7931 61.9879 62.2875 62.5936 62.7205 62.9586 63.3340 63.5924 63.7555 63.8383 64.0658 64.3192 64.5961 64.6861 64.9810 65.0611 65.3529 65.5869 65.8647 66.1540 66.2541 66.6636 66.8157 66.8639 67.0739 67.2614 67.4305 67.7102 67.8144 68.2013 68.2062 68.6194 68.9019 69.1045 69.2062 69.3051 69.5181 69.8762 70.0179 70.4497 70.9040 70.9901 71.1472 71.4915 71.5707 71.8346 72.0412 72.1405 72.2965 72.6214 72.8400 72.8947 72.9750 73.4570 73.5807 73.7989 74.2025 74.2750 74.4432 74.5434 74.7447 74.9064 74.9913 75.2528 75.4154 75.6739 75.7560 76.1762 76.2070 76.3238 76.3786 76.6779 76.8646 76.9611 77.1771 77.2499 77.4412 77.4858 77.6551 77.7724 77.9741 78.0566 78.2056 78.4140 78.5496 78.7482 78.7793 78.8117 79.0038 79.0410 79.1623 79.3457 79.4420 79.6280 79.6906 79.7091 79.8576 80.0390 80.1441 80.1926 80.3612 80.5588 80.7077 80.7840 80.8485 81.0699 81.2437 81.3364 81.5693 81.6414 81.7598 81.8632 81.9170 82.0855 82.1472 82.3281 82.3746 82.5859 82.8743 82.8942 83.0119 83.0195 83.1645 83.2847 83.4456 83.4962 83.6905 83.7872 83.9157 84.2028 84.2973 84.3494 84.5369 84.6064 84.7258 84.8481 84.9451 84.9931 85.0892 85.2458 85.2981 85.3475 85.4424 85.5249 85.5418 85.7552 85.8704 86.0276 86.2107 86.2762 86.3777 86.5966 86.6425 86.7276 86.7701 86.8477 87.1034 87.1686 87.3006 87.3676 87.4969 87.7975 87.9388 88.0440 88.0540 88.2277 88.3419 88.4343 88.6125 88.7192 88.7521 88.9919 89.0431 89.2065 89.3264 89.3940 89.4810 89.6512 89.7486 89.8538 89.9572 90.1728 90.2729 90.4423 90.6842 90.8722 90.9252 91.0323 91.2425 91.3502 91.4329 91.6265 91.7636 91.8502 92.0728 92.1505 92.3057 92.3993 92.5201 92.6275 92.7508 92.8358 92.9126 92.9816 93.0310 93.0934 93.2037 93.2602 93.2957 93.4060 93.4817 93.7237 93.8365 93.9376 94.0880 94.2269 94.3670 94.5452 94.5997 94.7677 94.9007 94.9208 95.0501 95.1346 95.3087 95.4661 95.5809 95.7635 95.8560 95.9440 96.0754 96.3566 96.4553 96.5256 96.6470 96.7827 96.8891 96.9574 97.1416 97.2865 97.3334 97.4333 97.5956 97.7163 97.8443 97.9895 98.0339 98.3045 98.3474 98.4436 98.5598 98.7696 98.7866 98.8774 98.9735 99.1437 99.3872 99.5177 99.5340 99.7072 99.7889 100.1031 100.1510 100.4041 100.5553 100.6088 100.7028 100.8541 100.9935 101.1391 101.6060 101.6219 101.7377 101.9109 101.9975 102.1766 102.4377 102.5363 102.8182 103.0028 103.1187 103.4307 103.5578 103.7792 103.8320 104.1545 104.2127 104.4623 104.6927 104.9116 105.0083 105.1038 105.3162 105.4088 105.4408 105.5768 105.7444 105.8492 105.9630 106.0381 106.1429 106.2246 106.3708 106.3936 106.4805 106.7190 106.8051 107.0810 107.2415 107.2929 107.4684 107.7180 107.9155 107.9626 108.1908 108.2882 108.3708 108.4733 108.6329 108.8116 108.9345 109.1052 109.2440 109.3977 109.5840 109.6060 109.7105 109.8590 110.0223 110.0506 110.2397 110.4244 110.4771 110.6948 110.7911 110.9190 111.1716 111.2430 111.3863 111.4694 111.5864 111.7765 111.8557 111.9903 112.0836 112.2473 112.4105 112.7647 112.8531 113.0114 113.1646 113.2733 113.4524 113.6183 113.7453 114.0014 114.0709 114.2956 114.5744 114.7878 114.7972 115.0244 115.1702 115.2591 115.4149 115.5583 115.6613 115.7283 115.8088 115.9640 116.0351 116.2807 116.3959 116.4932 116.5691 116.7265 116.9125 116.9622 117.0521 117.3065 117.3284 117.3948 117.6611 117.8714 117.9890 118.0869 118.2485 118.2609 118.2932 118.4036 118.5950 118.7010 118.7861 118.8520 119.0025 119.0764 119.2397 119.4679 119.5483 119.7264 119.9265 120.0632 120.1484 120.2163 120.5585 120.6142 120.6979 121.0414 121.1105 121.2187 121.4776 121.7147 121.8097 122.1217 122.2098 122.5765 122.7450 122.8259 122.9793 123.1524 123.4753 123.6112 123.8983 124.2243 124.3305 124.7694 125.0075 125.0617 125.1996 125.3464 125.8476 125.8750 126.1725 126.3805 126.5046 126.8383 126.9802 127.3209 127.5125 127.8078 127.9452 128.1015 128.4645 128.6756 128.8272 129.0590 129.1256 129.1850 129.3287 129.3557 129.7808 129.8256 129.9546 130.1443 130.2637 130.3628 130.5178 130.6937 130.7863 131.0777 131.2773 131.4283 131.5811 131.6312 131.8563 132.0547 132.1079 132.5906 132.8632 133.0631 133.0982 133.2432 133.3430 133.6581 133.9505 134.2224 134.5400 134.6498 134.8338 134.9780 135.1260 135.4212 135.4952 135.7495 136.1699 136.3712 137.0343 137.4130 137.7232 137.8886 138.1803 138.2175 138.4791 138.7344 139.1199 139.4101 139.5243 139.7138 139.8683 140.4970 140.7606 141.0165 141.1878 141.3060 141.5908 141.8752 142.0330 142.2417 142.4356 142.9760 143.2824 143.5196 144.0073 144.1721 144.2594 144.3217 144.3974 144.5849 144.7691 144.8990 144.9981 145.1413 145.2342 145.5868 145.6505 145.8979 146.0657 146.1887 146.4913 146.8500 146.8885 147.2339 147.6316 147.7721 147.8022 148.0567 148.1087 148.2628 148.3379 148.4382 148.7566 148.9889 149.2921 149.4330 149.5162 149.8018 149.8465 150.1082 150.2760 150.4389 150.8079 151.0698 151.3771 151.5171 152.0792 152.3167 152.5076 152.7523 152.9094 153.0420 153.6271 153.6557 154.3242 154.4791 154.5596 155.2365 155.5348 155.8250 156.0705 156.3946 156.5862 157.0015 157.0963 157.3159 157.3599 157.5385 157.7296 158.0150 158.5796 158.9231 158.9756 159.4171 159.5768 160.2070 160.4412 160.5569 160.8721 161.1631 161.3435 161.9547 162.5100 162.8337 163.3793 164.4537 165.7971 166.2896 167.1807 167.9868 169.4449 170.4568 171.5193 172.7685 172.9032 173.1473 174.6536 176.1687 177.7015 177.9860 178.7888 180.9307 182.5459 185.4642 187.1847 187.5804 187.7124 188.6755 189.4028 192.4986 193.2176 193.4797 195.0397 197.2922 198.7926 202.6014 206.2144 206.7746 207.4166 618.0838 620.5921 621.7223 625.0626 630.7445 631.6702 631.7815 632.5616 634.2888 634.3650 635.3256 636.7724 636.9339 637.8641 639.3360 642.3287 643.5375 643.7707 644.8486 647.7162 650.5908 651.1659 657.4486 658.2843 877.5301 1200.0322 1212.7955 1215.1002</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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C 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 H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.265564 -0.363250 -0.296662 0.001487 0.136306 -0.006599 -0.108111 -0.253470 -0.285212 -0.244088 0.350877 -0.010705 -0.186876 -0.212674 0.297428 0.071361 -0.269853 -0.163496 -0.257759 0.256418 -0.072237 -0.203824 0.272599 -0.228186 -0.176007 -0.082712 -0.106634 -0.151438 0.100415 0.086503 0.094821 0.086072 0.093086 0.094464 0.083751 0.094963 0.095848 0.088473 0.044118 0.087584 0.087295 0.086163 0.079086 0.117711 0.122902 0.126200 0.128072 0.127895 0.124115 0.131308 0.124768 0.128444 0.124823</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">O O O N C C C C C C C C C C C C C C C C C C C C C C 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 H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">8.2656 8.3633 8.2967 6.9985 5.8637 6.0066 6.1081 6.2535 6.2852 6.2441 5.6491 6.0107 6.1869 6.2127 5.7026 5.9286 6.2699 6.1635 6.2578 5.7436 6.0722 6.2038 5.7274 6.2282 6.1760 6.0827 6.1066 6.1514 0.8996 0.9135 0.9052 0.9139 0.9069 0.9055 0.9162 0.9050 0.9042 0.9115 0.9559 0.9124 0.9127 0.9138 0.9209 0.8823 0.8771 0.8738 0.8719 0.8721 0.8759 0.8687 0.8752 0.8716 0.8752</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.2656 -0.3633 -0.2967 0.0015 0.1363 -0.0066 -0.1081 -0.2535 -0.2852 -0.2441 0.3509 -0.0107 -0.1869 -0.2127 0.2974 0.0714 -0.2699 -0.1635 -0.2578 0.2564 -0.0722 -0.2038 0.2726 -0.2282 -0.1760 -0.0827 -0.1066 -0.1514 0.1004 0.0865 0.0948 0.0861 0.0931 0.0945 0.0838 0.0950 0.0958 0.0885 0.0441 0.0876 0.0873 0.0862 0.0791 0.1177 0.1229 0.1262 0.1281 0.1279 0.1241 0.1313 0.1248 0.1284 0.1248</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">2.1021 2.1426 2.1208 3.1163 3.7264 3.8061 3.8383 3.9030 3.9253 3.8900 4.1929 3.7719 3.9383 3.9415 3.8866 3.5631 4.0140 3.9439 4.0112 3.8574 3.9140 4.0505 3.7764 4.0479 3.9395 3.9270 3.9500 3.9641 1.0214 1.0295 1.0117 1.0038 1.0016 0.9997 1.0046 1.0058 1.0098 1.0019 1.0268 1.0041 0.9982 0.9991 1.0101 1.0186 1.0168 1.0149 0.9992 1.0118 1.0149 1.0127 0.9989 0.9999 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">2.1021 2.1426 2.1208 3.1163 3.7264 3.8061 3.8383 3.9030 3.9253 3.8900 4.1929 3.7719 3.9383 3.9415 3.8866 3.5631 4.0140 3.9439 4.0112 3.8574 3.9140 4.0505 3.7764 4.0479 3.9395 3.9270 3.9500 3.9641 1.0214 1.0295 1.0117 1.0038 1.0016 0.9997 1.0046 1.0058 1.0098 1.0019 1.0268 1.0041 0.9982 0.9991 1.0101 1.0186 1.0168 1.0149 0.9992 1.0118 1.0149 1.0127 0.9989 0.9999 1.0004</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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="55">1.1099 0.9228 1.9503 0.9957 0.9523 3.0581 0.9427 0.8832 0.9483 0.9233 0.8925 0.9576 1.0063 1.0266 1.0115 0.9857 0.9900 0.9965 0.9992 0.9965 0.9899 1.8639 0.9941 0.9767 0.9645 0.9858 0.9920 0.9856 0.9824 0.9851 0.9978 0.8969 0.9241 1.0055 1.3434 1.3576 1.3901 0.9492 1.4472 0.9800 1.4237 1.4348 0.9793 0.9699 1.4085 1.3633 1.4489 0.9724 1.4365 0.9627 1.4213 0.9752 1.4346 0.9729 0.9779</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="55">0 10 0 14 1 10 2 19 2 22 3 16 4 5 4 6 4 7 4 8 5 6 5 9 5 28 6 10 6 29 7 30 7 31 7 32 8 33 8 34 8 35 9 11 9 36 11 12 11 13 12 37 12 38 12 39 13 40 13 41 13 42 14 15 14 16 14 43 15 17 15 18 17 19 17 44 18 20 18 45 19 21 20 21 20 46 21 47 22 23 22 24 23 25 23 48 24 26 24 49 25 27 25 50 26 27 26 51 27 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027549331</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1210.107132779740</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">24.21485 -22.76175 1.45311 19.55290 -19.59457 -0.04166 9.87250 -9.55013 0.32237</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.48902</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.78479</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
