<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">4.2.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
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                     <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="72">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="72">O O O O O O O O N N N N N C C C C C C C C C C C C C C 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 H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="72">1 1 1 1 1 1 1 1 2 2 2 2 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 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 4 4</array>
                  </list>
               </module>
            </parameterList>
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                        z3="2.129591"/>
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                        y3="0.870672"
                        z3="-0.409338"/>
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                        z3="-1.335191"/>
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                        z3="-4.257525"/>
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                        z3="3.521417"/>
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                        z3="0.345906"/>
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                        id="a8"
                        x3="-2.689066"
                        y3="-1.040474"
                        z3="1.638918"/>
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                        y3="1.453636"
                        z3="-0.898886"/>
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                        y3="-3.694129"
                        z3="-2.937687"/>
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                        z3="2.839896"/>
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                        y3="3.368832"
                        z3="-1.205744"/>
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                        y3="-2.175775"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,44,43,45,32,33,28,30,29,31,22,24,26,25,27,20,21,40,41,16,17,18,19,36,38,37,39,14,15,23,34,35,10,12,11,13,9,4,5,7,6,8,1,2,3/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)(31,32)(33,34,35,36)(39,40,41,42)(43,44)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.2,36.2,37.2,38.1/rA:72nOOOO1OOOON2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;;;;;;s9;s15;s15;s1s14;s2s14;s18;s19;s20s21;s3s4s14;s16;s17;s16;s17;s24;s25;s26;s27;s28s30;s29s31;s1s10s12;s2s11s13;s5s10;s6s11;s7s12;s8s13;s36s38;s37s39;s5;s6;s7;s8;s20;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;/rC:2.1946,-2.6169,-1.608;1.6287,.3936,2.1296;.7231,.8707,-.4093;-.0033,-1.0377,-1.3352;-.7607,-4.7734,-4.2575;-1.693,3.0833,3.5214;-.8052,-5.4279,.3459;-2.6891,-1.0405,1.6389;-.4282,1.4536,-.8989;.7601,-3.6941,-2.9377;-.0037,1.706,2.8399;.7407,-4.0483,-.6055;-.5071,-.401,1.9033;1.8225,-1.0908,.198;-.4187,2.7257,-.8026;.6948,3.5739,-.3294;-1.6879,3.3688,-1.2057;2.5147,-2.1758,-.3477;2.1887,-.6719,1.4832;3.5621,-2.7847,.3136;3.2207,-1.2932,2.1665;3.9162,-2.3319,1.5725;.7379,-.4609,-.5928;1.9957,3.4204,-.806;-2.9067,2.7265,-.9826;.4224,4.5744,.6026;-1.68,4.6116,-1.8373;3.005,4.2548,-.3512;-4.092,3.316,-1.3903;1.4371,5.3964,1.0668;-2.8673,5.1942,-2.2533;2.7308,5.2382,.5898;-4.0755,4.5488,-2.0297;1.1787,-3.4946,-1.7092;.3048,.555,2.2883;-.269,-4.5217,-3.056;-1.3008,1.948,2.9672;-.2944,-4.8651,-.7388;-1.8044,-.1371,2.0222;-.8714,-5.1451,-1.9679;-2.2794,1.0579,2.5437;-.1857,-4.1189,-5.3837;-.7134,3.9265,4.1194;-.1133,-5.2644,1.5809;-2.2303,-2.3286,1.2354;4.0881,-3.6068,-.1527;3.4825,-.9486,3.158;4.7309,-2.8035,2.1048;2.2241,2.6706,-1.5513;-2.9263,1.7697,-.4773;-.5872,4.7121,.9699;-.7472,5.1279,-2.022;4.0098,4.1364,-.735;-5.032,2.8135,-1.2033;1.2152,6.1659,1.7947;-2.847,6.1535,-2.7532;3.5227,5.8851,.9445;-5.0024,5.0078,-2.3483;-1.717,-5.8085,-2.0769;-3.3347,1.2666,2.6423;-.269,-3.0345,-5.3068;-.7556,-4.4607,-6.2441;.862,-4.3882,-5.5187;-1.2534,4.8018,4.4717;.0543,4.2365,3.4117;-.2329,3.4376,4.9682;.8433,-5.7891,1.5686;-.7537,-5.7069,2.3398;.069,-4.2179,1.8219;-3.1172,-2.8707,.9175;-1.7712,-2.8552,2.0725;-1.5264,-2.2669,.4078;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of auxiliary basis functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2502</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">318</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1773</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5752.0515345340 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVNR</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">LIBINT</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.207e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.465 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">0.371 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.843 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="2.1946053"
                                 y3="-2.61685479"
                                 z3="-1.60796533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.62868394"
                                 y3="0.39361662"
                                 z3="2.1295905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.72314895"
                                 y3="0.87067235"
                                 z3="-0.40933845">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.00325612"
                                 y3="-1.03766767"
                                 z3="-1.33519108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.7606897"
                                 y3="-4.77344077"
                                 z3="-4.25752535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.69297603"
                                 y3="3.08325672"
                                 z3="3.52141679">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.80515961"
                                 y3="-5.42793909"
                                 z3="0.34590611">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.68906622"
                                 y3="-1.04047434"
                                 z3="1.63891789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.42818912"
                                 y3="1.4536365"
                                 z3="-0.89888637">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.7601434"
                                 y3="-3.69412928"
                                 z3="-2.93768673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.00372967"
                                 y3="1.70600975"
                                 z3="2.83989631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.7406917"
                                 y3="-4.04828815"
                                 z3="-0.6054964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-0.5071215"
                                 y3="-0.40102672"
                                 z3="1.90327507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.82246585"
                                 y3="-1.09078457"
                                 z3="0.19800623">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.41870246"
                                 y3="2.72572506"
                                 z3="-0.80261336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.69478116"
                                 y3="3.57394321"
                                 z3="-0.32935208">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.68790579"
                                 y3="3.36883163"
                                 z3="-1.20574443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.51466922"
                                 y3="-2.17577505"
                                 z3="-0.3476671">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.18866216"
                                 y3="-0.67193511"
                                 z3="1.48323329">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.56211704"
                                 y3="-2.78469944"
                                 z3="0.31356491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.22065788"
                                 y3="-1.29322253"
                                 z3="2.16649415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.91618521"
                                 y3="-2.33194846"
                                 z3="1.57249566">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.73792027"
                                 y3="-0.46086007"
                                 z3="-0.59276034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.99572048"
                                 y3="3.4204177"
                                 z3="-0.80596074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.90672378"
                                 y3="2.7264556"
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                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="4">def2/J RIJCOSX GRIDX6 NOFINALGRIDX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">grid4 nofinalgrid</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
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                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
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                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
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                     </module>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C32H27N5O8/c1-39-24-18-25(40-2)34-31(33-24)43-22-16-11-17-23(44-32-35-26(41-3)19-27(36-32)42-4)28(22)30(38)45-37-29(20-12-7-5-8-13-20)21-14-9-6-10-15-21/h5-19H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:42,44,43,45,32,33,28,30,29,31,22,24,26,25,27,20,21,40,41,16,17,18,19,36,38,37,39,14,15,23,34,35,10,12,11,13,9,4,5,7,6,8,1,2,3/E:(1,2,3,4)(5,6)(7,8,9,10)(12,13,14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)(31,32)(33,34,35,36)(39,40,41,42)(43,44)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.2,34.2,35.2,36.2,37.2,38.1/rA:72nOOOO1OOOON2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;;;;;;s9;s15;s15;s1s14;s2s14;s18;s19;s20s21;s3s4s14;s16;s17;s16;s17;s24;s25;s26;s27;s28s30;s29s31;s1s10s12;s2s11s13;s5s10;s6s11;s7s12;s8s13;s36s38;s37s39;s5;s6;s7;s8;s20;s21;s22;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s40;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;/rC:2.1946,-2.6169,-1.608;1.6287,.3936,2.1296;.7231,.8707,-.4093;-.0033,-1.0377,-1.3352;-.7607,-4.7734,-4.2575;-1.693,3.0833,3.5214;-.8052,-5.4279,.3459;-2.6891,-1.0405,1.6389;-.4282,1.4536,-.8989;.7601,-3.6941,-2.9377;-.0037,1.706,2.8399;.7407,-4.0483,-.6055;-.5071,-.401,1.9033;1.8225,-1.0908,.198;-.4187,2.7257,-.8026;.6948,3.5739,-.3294;-1.6879,3.3688,-1.2057;2.5147,-2.1758,-.3477;2.1887,-.6719,1.4832;3.5621,-2.7847,.3136;3.2207,-1.2932,2.1665;3.9162,-2.3319,1.5725;.7379,-.4609,-.5928;1.9957,3.4204,-.806;-2.9067,2.7265,-.9826;.4224,4.5744,.6026;-1.68,4.6116,-1.8373;3.005,4.2548,-.3512;-4.092,3.316,-1.3903;1.4371,5.3964,1.0668;-2.8673,5.1942,-2.2533;2.7308,5.2382,.5898;-4.0755,4.5488,-2.0297;1.1787,-3.4946,-1.7092;.3048,.555,2.2883;-.269,-4.5217,-3.056;-1.3008,1.948,2.9672;-.2944,-4.8651,-.7388;-1.8044,-.1371,2.0222;-.8714,-5.1451,-1.9679;-2.2794,1.0579,2.5437;-.1857,-4.1189,-5.3837;-.7134,3.9265,4.1194;-.1133,-5.2644,1.5809;-2.2303,-2.3286,1.2354;4.0881,-3.6068,-.1527;3.4825,-.9486,3.158;4.7309,-2.8035,2.1048;2.2241,2.6706,-1.5513;-2.9263,1.7697,-.4773;-.5872,4.7121,.9699;-.7472,5.1279,-2.022;4.0098,4.1364,-.735;-5.032,2.8135,-1.2033;1.2152,6.1659,1.7947;-2.847,6.1535,-2.7532;3.5227,5.8851,.9445;-5.0024,5.0078,-2.3483;-1.717,-5.8085,-2.0769;-3.3347,1.2666,2.6423;-.269,-3.0345,-5.3068;-.7556,-4.4607,-6.2441;.862,-4.3882,-5.5187;-1.2534,4.8018,4.4717;.0543,4.2365,3.4117;-.2329,3.4376,4.9682;.8433,-5.7891,1.5686;-.7537,-5.7069,2.3398;.069,-4.2179,1.8219;-3.1172,-2.8707,.9175;-1.7712,-2.8552,2.0725;-1.5264,-2.2669,.4078;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GEPOL SES</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2843</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4168.6954</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1867.4258</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2111.36877450</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5752.05153453</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7863.42030903</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-14334.35495933</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6470.93465030</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04369290</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4214.25309638</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2102.88432188</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00403467</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">159.000187444637</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">159.000187444637</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">318.000374889273</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-199.171902920479</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1773">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 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50.3916 50.4799 50.5273 50.6432 50.6679 50.9011 50.9854 51.2250 51.4533 51.5265 51.5677 51.8334 51.9479 51.9925 52.1140 52.3093 52.4284 52.5000 52.7250 52.8562 52.9321 53.0440 53.1767 53.2861 53.3644 53.4554 53.5196 53.6400 53.6972 53.8342 53.9199 54.0385 54.2126 54.3929 54.4396 54.5114 54.7036 54.8686 54.9816 55.1344 55.2922 55.5428 55.6850 55.7810 55.8482 56.0662 56.2438 56.4439 56.5599 56.7438 56.7895 56.8917 56.9421 57.0180 57.2612 57.4243 57.4607 57.6407 57.7429 57.7841 57.8864 58.0127 58.1692 58.2642 58.3896 58.4531 58.6093 58.7253 58.8126 59.1239 59.2622 59.3036 59.3899 59.6297 59.6626 59.7333 59.8833 59.9488 60.1386 60.1880 60.3567 60.5337 60.6884 61.0156 61.0810 61.2260 61.2751 61.3990 61.6489 61.6837 61.8050 62.0245 62.1116 62.2356 62.4155 62.6640 62.8720 62.9371 63.0940 63.3103 63.3443 63.4840 63.5643 63.6910 64.0225 64.1138 64.3000 64.3371 64.5784 64.7944 64.9059 64.9880 65.0400 65.1448 65.1880 65.4764 65.6261 65.7209 65.9470 66.0726 66.2476 66.4074 66.5394 66.7160 66.8010 67.0637 67.3030 67.3413 67.3893 67.5924 67.7032 67.7726 67.8633 68.0686 68.2853 68.3270 68.4617 68.5239 68.7028 68.8067 68.9337 68.9498 69.0075 69.2326 69.3929 69.6633 69.8261 69.9296 69.9605 70.2713 70.3734 70.5154 70.6595 71.1026 71.1704 71.3405 71.6489 71.7153 71.8257 72.1986 72.4263 72.5837 72.7517 72.9173 73.0070 73.1473 73.2777 73.5429 73.5960 73.6277 73.8304 73.9433 74.1907 74.2942 74.3754 74.6160 74.6790 74.9148 75.0217 75.2471 75.3943 75.4352 75.6736 75.6929 75.7750 76.0264 76.1052 76.3822 76.3944 76.4543 76.6109 76.7126 76.7928 76.8264 76.9603 77.1273 77.3928 77.4489 77.5617 77.6727 77.7221 77.7835 77.8936 77.9975 78.1196 78.1707 78.2544 78.3097 78.4727 78.5615 78.7117 78.8001 78.8860 78.9762 78.9965 79.0224 79.1529 79.2836 79.3057 79.4326 79.4407 79.4887 79.6741 79.7079 79.7867 79.9033 79.9465 79.9558 80.0661 80.1367 80.2470 80.3866 80.5238 80.6049 80.7030 80.7408 80.8155 80.9492 81.1083 81.2334 81.3286 81.5125 81.6032 81.7240 81.7961 81.8388 81.9002 81.9763 82.0721 82.1975 82.2709 82.4428 82.5061 82.5358 82.6552 82.7168 82.8598 82.9834 83.0703 83.1708 83.2451 83.3794 83.4836 83.4954 83.6321 83.6648 83.7865 83.8694 83.9548 84.0415 84.1494 84.1987 84.2527 84.2889 84.4117 84.4999 84.5875 84.6196 84.7250 84.8717 84.9083 84.9452 85.0018 85.1158 85.1296 85.2778 85.2974 85.4497 85.5167 85.5704 85.6733 85.7876 85.8161 85.8984 86.0019 86.0188 86.0713 86.1074 86.1737 86.2024 86.2900 86.4245 86.4559 86.5341 86.5880 86.6343 86.6965 86.7942 86.8624 86.9872 86.9981 87.1692 87.2716 87.3788 87.4831 87.4970 87.5393 87.7137 87.7474 87.7911 87.8169 87.9224 88.0330 88.0850 88.1755 88.2674 88.4085 88.4845 88.5535 88.6030 88.6809 88.7020 88.7655 88.8707 88.8781 89.0391 89.0888 89.1540 89.1784 89.2586 89.3126 89.4139 89.4526 89.5709 89.6935 89.7184 89.7907 89.8797 89.9406 89.9932 90.2281 90.4037 90.5182 90.6457 90.6660 90.8632 90.9776 91.0839 91.2222 91.3292 91.4059 91.5007 91.6750 91.6787 91.7857 91.8660 92.0158 92.1546 92.1921 92.3127 92.4803 92.5715 92.6361 92.7019 92.7229 92.7813 92.8135 92.9203 92.9583 93.0644 93.1377 93.2198 93.2763 93.2918 93.3626 93.4555 93.5389 93.5802 93.8091 93.8255 93.9567 94.0117 94.0758 94.0980 94.2055 94.2708 94.2987 94.3814 94.4701 94.5045 94.6069 94.6458 94.7290 94.7725 94.9056 95.0275 95.0693 95.1751 95.2320 95.3056 95.4225 95.4735 95.5061 95.5969 95.6784 95.7127 95.7914 95.8274 95.9903 96.0899 96.2349 96.2762 96.3795 96.4808 96.5980 96.6930 96.7387 96.7785 96.8759 97.0155 97.0594 97.2009 97.3886 97.4537 97.5653 97.6772 97.6969 97.8262 97.9102 97.9307 98.1200 98.1756 98.2223 98.2658 98.4658 98.5659 98.5940 98.7654 98.8560 98.9753 99.0470 99.1177 99.2538 99.3295 99.3924 99.5169 99.6346 99.7268 99.7753 99.8748 99.9746 100.0847 100.2460 100.3688 100.3812 100.5892 100.6385 100.7121 100.9086 101.0036 101.0583 101.2532 101.4135 101.4859 101.6847 101.7275 101.9094 102.0357 102.0994 102.2458 102.4841 102.6808 102.7779 102.9808 103.0278 103.1644 103.2132 103.3146 103.4241 103.6358 103.7334 103.8077 104.0907 104.1465 104.2570 104.5046 104.5965 104.6211 104.6715 104.8436 104.8673 104.9408 105.0569 105.1757 105.1918 105.2765 105.4092 105.4788 105.5791 105.6359 105.6811 105.7777 105.8318 105.8954 106.0266 106.0388 106.1958 106.1998 106.2914 106.4052 106.4465 106.4742 106.6267 106.7034 106.7311 106.8118 107.0736 107.2260 107.2758 107.3323 107.4308 107.5307 107.6057 107.6906 107.8245 107.9027 107.9196 108.0581 108.0668 108.1513 108.3150 108.3294 108.4258 108.5877 108.8189 108.9749 109.1259 109.2140 109.2841 109.4018 109.5131 109.7756 110.0881 110.0957 110.1725 110.2589 110.3688 110.3999 110.6226 110.6730 111.0133 111.1149 111.2749 111.3326 111.4261 111.5015 111.5988 111.7668 111.9511 112.0244 112.3038 112.3758 112.5646 112.6675 112.8048 112.8650 112.9346 113.0960 113.1461 113.3859 113.4990 113.6663 113.7160 113.7616 113.8749 113.9891 114.1393 114.2484 114.3617 114.4449 114.5440 114.6827 114.7211 114.8982 115.0004 115.1112 115.1648 115.2508 115.3766 115.4032 115.5224 115.6524 115.6969 115.8074 115.9443 115.9648 116.0416 116.1866 116.3737 116.4678 116.5292 116.7604 116.8838 116.9650 117.0120 117.1949 117.2866 117.4341 117.5562 117.7227 117.9597 118.0464 118.0818 118.1214 118.1605 118.2809 118.3207 118.3706 118.4199 118.5030 118.6519 118.7787 118.8059 118.8929 118.9465 119.0289 119.1308 119.2640 119.3170 119.4633 119.4906 119.6407 119.7336 119.7960 120.0955 120.1633 120.2565 120.3958 120.5682 120.6482 120.7412 120.8543 121.0075 121.2036 121.3046 121.3807 121.4508 121.6248 121.7167 121.8652 122.0494 122.4825 122.6789 122.7028 122.9782 123.2117 123.3182 123.3962 123.5263 123.6875 123.9092 124.0873 124.1351 124.1859 124.4495 124.6512 124.9412 124.9969 125.3275 125.5579 125.8327 125.8726 126.1067 126.2201 126.3874 126.5268 126.6497 126.7818 126.8566 126.8999 126.9891 127.1051 127.5001 127.5970 127.6955 127.8316 127.8999 128.2557 128.3979 128.5072 128.8340 128.9881 129.1472 129.1776 129.2799 129.3980 129.4666 129.5738 129.6925 129.9006 129.9774 130.1098 130.1896 130.3582 130.5016 130.5495 130.6476 131.0068 131.0605 131.1123 131.4206 131.7362 131.8031 131.8655 132.0473 132.1998 132.4398 132.5482 132.6164 132.9609 133.1330 133.4031 133.6273 133.6419 133.7166 133.9070 134.1080 134.3694 134.4318 134.5827 134.8485 134.8564 134.9874 135.0463 135.0633 135.2340 135.3424 135.5610 135.6469 135.7481 136.0503 136.0785 136.4003 136.5759 136.6751 136.7151 137.0224 137.1970 137.3105 137.5234 138.0906 138.2961 138.5679 138.6440 138.7507 138.8922 138.9236 139.0592 139.3491 139.5473 139.8009 140.1134 140.3022 140.3364 140.5348 140.6698 140.7186 140.7557 140.9087 141.0935 141.1841 141.2411 141.3739 141.5209 141.5822 141.8063 141.8841 141.9694 142.0489 142.2111 142.3085 142.5787 142.6561 142.8293 143.0037 143.1578 143.3389 143.4170 143.5437 143.6272 143.7730 143.7839 143.9965 144.0257 144.1579 144.3909 144.5288 144.6713 144.7334 144.8316 145.0402 145.1771 145.2739 145.5167 145.5929 145.8098 146.0499 146.2807 146.3865 146.6031 146.8721 146.9581 147.1726 147.2422 147.2697 147.4890 147.5566 147.7369 147.8575 148.0858 148.1242 148.1601 148.4519 148.6912 148.7717 148.8193 148.8683 148.9343 149.0500 149.1048 149.4721 149.5945 149.6346 149.7486 150.1037 150.3531 150.4794 150.7206 150.9981 151.0385 151.1754 151.2684 151.6376 151.7750 151.9863 152.1669 152.3179 152.5245 152.6594 152.8213 153.0147 153.2714 153.2771 153.3566 153.8119 154.0746 154.1906 154.2853 154.3596 154.7259 154.7998 154.8956 154.9600 155.2644 155.3175 155.5360 155.6304 155.6832 155.9357 156.0893 156.2236 156.4974 156.5617 156.6784 156.8841 157.4866 157.6236 157.9968 158.3242 158.9441 158.9625 159.3334 159.3998 159.6785 160.1101 160.1876 160.2976 160.8995 161.4547 162.1031 162.2945 162.4267 162.8144 162.9051 163.3137 163.4985 164.0061 164.2622 164.5347 164.6666 164.8523 165.1558 165.2648 165.5753 165.8190 166.2617 167.0177 167.3792 167.6549 167.8924 168.1380 168.4942 168.5545 168.5943 168.6519 168.7254 168.8303 169.4247 169.6050 170.2206 171.0495 171.2576 171.4255 171.7777 172.1965 172.5854 173.5499 174.1246 174.7062 175.5557 176.6351 177.0459 177.9003 178.2069 179.5289 180.1928 180.4776 182.9106 183.2488 184.0977 184.5333 184.8039 185.0161 185.2264 185.4374 185.4677 185.9107 185.9533 186.2829 186.6025 187.4655 187.6718 187.7975 187.9012 188.3474 188.7770 189.1955 189.5132 189.6405 190.6263 191.1263 191.5830 191.8608 191.9032 191.9730 192.2438 193.2209 194.2852 194.3006 195.0358 196.4802 196.9202 198.7116 199.7131 199.8401 200.9111 201.0460 201.2639 201.6191 202.7446 205.0502 205.5576 206.0124 206.3035 206.7208 207.5025 207.8763 216.4805 617.0423 621.1204 621.8580 630.1329 631.0294 631.2998 631.5325 632.2176 632.8438 634.3632 634.9284 635.0779 635.2818 635.4342 635.7681 636.5194 636.6783 637.5117 638.3139 639.3752 641.8393 642.4037 643.4617 644.1236 644.6256 645.4684 646.2620 646.4693 647.4517 655.5302 658.3087 660.1746 885.6552 888.4332 888.9704 897.1858 897.5993 1202.8357 1208.2018 1209.0292 1210.1371 1210.3642 1211.7381 1213.8976 1214.8656</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="72">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="72">O O O O O O O O N N N N N C C C C C C C C C C C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="72">-0.309707 -0.281307 -0.164988 -0.380060 -0.297358 -0.298614 -0.299448 -0.304335 -0.136415 -0.384577 -0.362397 -0.364091 -0.380494 -0.043053 0.305385 0.110942 0.030677 0.281338 0.195866 -0.208951 -0.198449 -0.099989 0.430451 -0.166677 -0.211086 -0.298062 -0.175644 -0.168258 -0.162698 -0.150263 -0.168400 -0.139942 -0.135327 0.361629 0.335107 0.423474 0.437685 0.359918 0.435183 -0.324060 -0.370288 -0.114630 -0.119813 -0.128639 -0.113148 0.147291 0.151921 0.163034 0.139733 0.156936 0.164645 0.154209 0.159469 0.158821 0.162683 0.159467 0.161773 0.161176 0.141225 0.139492 0.113100 0.129520 0.110969 0.133800 0.099378 0.123548 0.124715 0.140075 0.099993 0.139671 0.118661 0.098208</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="72">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="72">O O O O O O O O N N N N N C C C C C C C C C C C C C C 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 H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="72">8.3097 8.2813 8.1650 8.3801 8.2974 8.2986 8.2994 8.3043 7.1364 7.3846 7.3624 7.3641 7.3805 6.0431 5.6946 5.8891 5.9693 5.7187 5.8041 6.2090 6.1984 6.1000 5.5695 6.1667 6.2111 6.2981 6.1756 6.1683 6.1627 6.1503 6.1684 6.1399 6.1353 5.6384 5.6649 5.5765 5.5623 5.6401 5.5648 6.3241 6.3703 6.1146 6.1198 6.1286 6.1131 0.8527 0.8481 0.8370 0.8603 0.8431 0.8354 0.8458 0.8405 0.8412 0.8373 0.8405 0.8382 0.8388 0.8588 0.8605 0.8869 0.8705 0.8890 0.8662 0.9006 0.8765 0.8753 0.8599 0.9000 0.8603 0.8813 0.9018</array>
                     <array dataType="xsd:double" dictRef="o:za" size="72">8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="72">-0.3097 -0.2813 -0.1650 -0.3801 -0.2974 -0.2986 -0.2994 -0.3043 -0.1364 -0.3846 -0.3624 -0.3641 -0.3805 -0.0431 0.3054 0.1109 0.0307 0.2813 0.1959 -0.2090 -0.1984 -0.1000 0.4305 -0.1667 -0.2111 -0.2981 -0.1756 -0.1683 -0.1627 -0.1503 -0.1684 -0.1399 -0.1353 0.3616 0.3351 0.4235 0.4377 0.3599 0.4352 -0.3241 -0.3703 -0.1146 -0.1198 -0.1286 -0.1131 0.1473 0.1519 0.1630 0.1397 0.1569 0.1646 0.1542 0.1595 0.1588 0.1627 0.1595 0.1618 0.1612 0.1412 0.1395 0.1131 0.1295 0.1110 0.1338 0.0994 0.1235 0.1247 0.1401 0.1000 0.1397 0.1187 0.0982</array>
                     <array dataType="xsd:double" dictRef="o:va" size="72">2.0989 2.1198 2.1242 2.0960 2.1214 2.1085 2.0945 2.1137 2.7901 2.9376 2.9360 2.8886 2.9292 3.6817 3.6209 3.3793 3.5087 3.7172 3.8629 4.0005 3.9718 3.9029 4.0898 3.9389 4.0007 3.9711 3.9365 3.9143 3.9425 3.8969 3.9181 3.9129 3.8912 4.3044 4.3271 4.0040 3.9298 4.0420 3.9376 3.9433 3.9151 3.8505 3.8543 3.8497 3.8587 1.0022 1.0035 0.9859 1.0173 1.0014 0.9883 0.9975 0.9912 0.9931 0.9907 0.9927 0.9878 0.9887 1.0172 1.0189 0.9976 0.9930 0.9968 0.9931 0.9902 0.9984 0.9974 0.9893 0.9933 0.9950 0.9938 0.9995</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="72">2.0989 2.1198 2.1242 2.0960 2.1214 2.1085 2.0945 2.1137 2.7901 2.9376 2.9360 2.8886 2.9292 3.6817 3.6209 3.3793 3.5087 3.7172 3.8629 4.0005 3.9718 3.9029 4.0898 3.9389 4.0007 3.9711 3.9365 3.9143 3.9425 3.8969 3.9181 3.9129 3.8912 4.3044 4.3271 4.0040 3.9298 4.0420 3.9376 3.9433 3.9151 3.8505 3.8543 3.8497 3.8587 1.0022 1.0035 0.9859 1.0173 1.0014 0.9883 0.9975 0.9912 0.9931 0.9907 0.9927 0.9878 0.9887 1.0172 1.0189 0.9976 0.9930 0.9968 0.9931 0.9902 0.9984 0.9974 0.9893 0.9933 0.9950 0.9938 0.9995</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="72">-0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 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="76">0.9228 1.1093 0.9395 1.1180 0.8250 1.1462 1.9404 1.1911 0.8725 1.1746 0.8655 1.1677 0.8629 1.1545 0.8789 1.8141 1.5431 1.3155 1.5552 1.2942 1.4403 1.3375 1.4606 1.3277 1.3020 1.3437 0.9003 0.8848 0.9240 1.3184 1.2914 1.3359 1.3196 1.4142 1.4375 1.4019 0.9883 1.4133 0.9819 0.9747 1.4567 0.9947 1.4765 0.9738 1.4448 0.9959 1.4503 0.9856 1.4062 0.9836 1.3969 0.9826 1.4159 0.9823 1.4087 0.9819 0.9775 0.9779 1.3807 1.3584 1.4042 1.3567 0.9762 0.9991 0.9786 0.9811 0.9786 0.9813 0.9710 0.9870 0.9811 0.9812 0.9767 0.9808 0.9879 0.9665</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="76">0 17 0 33 1 18 1 34 2 8 2 22 3 22 4 35 4 41 5 36 5 42 6 37 6 43 7 38 7 44 8 14 9 33 9 35 10 34 10 36 11 33 11 37 12 34 12 38 13 17 13 18 13 22 14 15 14 16 15 23 15 25 16 24 16 26 17 19 18 20 19 21 19 45 20 21 20 46 21 47 23 27 23 48 24 28 24 49 25 29 25 50 26 30 26 51 27 31 27 52 28 32 28 53 29 31 29 54 30 32 30 55 31 56 32 57 35 39 36 40 37 39 38 40 39 58 40 59 41 60 41 61 41 62 42 63 42 64 42 65 43 66 43 67 43 68 44 69 44 70 44 71</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.047614475</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2111.416388971985</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-6.44903 7.18619 0.73716 8.31974 -7.33100 0.98874 3.19887 -1.57822 1.62065</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.03655</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.17649</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
